diff --git a/.github/workflows/nightly.yml b/.github/workflows/nightly-test.yml similarity index 55% rename from .github/workflows/nightly.yml rename to .github/workflows/nightly-test.yml index c8c5e85e0..9d605e425 100644 --- a/.github/workflows/nightly.yml +++ b/.github/workflows/nightly-test.yml @@ -31,10 +31,32 @@ jobs: - name: Set up pixi uses: ./.github/actions/setup-pixi - - name: Run the full test suite (all tiers) - run: pixi run test-all + # Run each tier as its own step for per-suite visibility. The two + # tutorial steps must stay sequential — they share + # tmp/tutorials/projects/ — so they run as ordered steps rather than + # a single depends-on aggregate. `if: ${{ !cancelled() }}` lets a + # failure in one tier still report the others. + - name: Unit tests + run: pixi run unit-tests + + - name: Functional tests + if: ${{ !cancelled() }} + run: pixi run functional-tests + + - name: Integration tests + if: ${{ !cancelled() }} + run: pixi run integration-tests + + - name: Tutorials as scripts + output check + if: ${{ !cancelled() }} + run: pixi run script-tests-checked + + - name: Tutorials + verification notebooks + output check + if: ${{ !cancelled() }} + run: pixi run notebook-tests-checked - name: Run performance benchmarks + if: ${{ !cancelled() }} run: pixi run benchmarks - name: Upload benchmark results diff --git a/.github/workflows/pypi-test.yml b/.github/workflows/pypi-test.yml index 8266285b1..3dea22e42 100644 --- a/.github/workflows/pypi-test.yml +++ b/.github/workflows/pypi-test.yml @@ -10,17 +10,12 @@ on: # Allow only one concurrent workflow, skipping runs queued between the run # in-progress and latest queued. And cancel in-progress runs. concurrency: - group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }} + group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: true permissions: contents: read -# Set the environment variables to be used in all jobs defined in this workflow -env: - CI_BRANCH: ${{ github.head_ref || github.ref_name }} - DEFAULT_BRANCH: ${{ github.event.repository.default_branch }} - jobs: # Job 1: Test installation from PyPI on multiple OS pypi-package-tests: @@ -77,10 +72,12 @@ jobs: run: pixi run python -m pytest ../tests/unit/ --color=yes -v - name: Run functional tests to verify the installation + if: ${{ !cancelled() }} working-directory: easydiffraction run: pixi run python -m pytest ../tests/functional/ --color=yes -v - name: Run integration tests to verify the installation + if: ${{ !cancelled() }} working-directory: easydiffraction run: pixi run python -m pytest ../tests/integration/ --color=yes -n auto diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 0f67fcf15..f85c820c8 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -60,7 +60,7 @@ jobs: # Select the test cost tier by branch (see ADR test-suite-and-validation): # the pr tier runs on develop/master and pull requests; feature-branch # pushes run only the default (fast) tier. The nightly tier runs - # separately in nightly.yml. + # separately in nightly-test.yml. - name: Set test tier marker expression id: set-mark run: | diff --git a/docs/dev/adrs/suggestions/lazy-pattern-recalculation.md b/docs/dev/adrs/suggestions/lazy-pattern-recalculation.md new file mode 100644 index 000000000..8911f7208 --- /dev/null +++ b/docs/dev/adrs/suggestions/lazy-pattern-recalculation.md @@ -0,0 +1,106 @@ +# ADR: Lazy Pattern Recalculation + +## Status + +Proposed. + +## Date + +2026-06-09 + +## Group + +Core model. + +## Context + +The calculated pattern of an experiment is exposed through the data +category as plain array properties — `intensity_calc`, `intensity_bkg`, +and the related totals — each built on access from the stored per-point +descriptors (for example +`np.fromiter(p.intensity_calc.value for p in _calc_items)`). Those +stored values are only refreshed when something calls +`_update_categories()`: today that happens inside `fit()`, the new +`project.analysis.calculate()`, `as_cif`, and `display.pattern()`. + +As a consequence, reading a computed array directly after changing a +model parameter returns **stale** values until the next explicit +trigger: + +```python +experiment.cell.length_a = 4.20 # model changed +y = experiment.data.intensity_calc # still the OLD pattern +``` + +Normal user flows hide this because plotting and CIF export call +`_update_categories()` first, so they always render fresh data. The +stale read only surfaces when code bypasses those high-level operations +and reads the raw array — which is exactly the cross-engine verification +pattern, and the reason `project.analysis.calculate()` was introduced as +an explicit trigger. + +A more convenient API would recompute automatically when the data is +read after a change, removing the need to remember an explicit call. + +## Decision (proposed) + +Introduce a per-experiment **dirty flag** for the calculated pattern: + +- Any change to a parameter that affects the pattern — cell, atom sites, + instrument, peak profile, linked-phase scale, calculator type, + constraints, aliases — marks the owning experiment's pattern dirty. +- The **first** access to any computed array in the data category + (`intensity_calc`, `intensity_bkg`, totals, …) while the experiment is + dirty triggers a single full pattern recalculation, caches all + computed arrays, and clears the dirty flag. +- **Subsequent** accesses to any computed array return the cached result + with no recalculation, until the next parameter change re-marks the + pattern dirty. + +The compute-once-per-change rule is the core requirement: needing both +the calculated points and the background points (two array reads from +the same data category) must trigger **one** recalculation, not two — +only the first read after a change recomputes. + +`project.analysis.calculate()` remains available as an explicit trigger +(and the explicit name documented in tutorials), but becomes optional: +reading a computed array is always fresh on its own. + +## Consequences + +- Reading a computed array always reflects the current model; no + explicit `calculate()` call is required. +- Robust dirty propagation is mandatory and is the hard part: **every** + pattern-affecting setter across structure, experiment, instrument, + peak, linked phases, constraints, and aliases must flip the flag. A + missed setter yields silently stale results — the worst failure mode + in a refinement tool — while over-flagging recomputes too often. +- A property getter can now trigger an expensive diffraction + calculation; the per-change caching above keeps repeated reads cheap, + but the cache must stay coherent with the calculators' own internal + caching. +- Structure changes are shared across experiments through linked phases, + so a structure edit must mark every linked experiment dirty. + +## Alternatives Considered + +- **Explicit `project.analysis.calculate()` (current).** Simple, + predictable, and consistent with `fit()`, but the user must remember + to call it before reading the raw array. Kept regardless of this ADR. +- **Recompute on every array access (no caching).** Removes the dirty + flag but recomputes redundantly when several arrays are read in + sequence (calculated points then background) — too expensive. +- **Lazy recompute with per-change caching (this proposal).** + +## Deferred Work / Open Questions + +- Where the dirty flag lives and how setters reach it: a hook on the + `Parameter`/descriptor base that notifies its owning experiment, + versus category-level invalidation. +- Granularity: a single per-experiment pattern-dirty flag versus + finer-grained invalidation (for example structure-factor vs profile + terms). +- Interaction with constraints and aliases, which mutate parameters + indirectly during `_update_categories()`. +- Coordination with the existing calculator-level caches so the two + layers do not fight or double-cache. diff --git a/docs/dev/issues/open.md b/docs/dev/issues/open.md index 052a4a254..15e473d7b 100644 --- a/docs/dev/issues/open.md +++ b/docs/dev/issues/open.md @@ -10,6 +10,55 @@ implemented, remove it from this file and update --- +## 119. 🟡 Model Sample Absorption (Debye–Scherrer, μR) + +**Type:** Physics / Engine feature + +The calculators (`cryspy`, `crysfml`) apply no sample-absorption +correction. For a cylindrical sample in Debye–Scherrer geometry this is +an angle-dependent intensity factor that boosts high-angle peaks. The +LaB₆ verification reference (`pd-neut-cwl_tch-fcj_lab6`) was refined in +FullProf with `μR = 0.7`; the unmodelled correction is the _entire_ +intensity residual on the companion `pd-neut-cwl_tch-fcj_abs_lab6` page +(≈5% profile difference), while the `μR = 0` page passes to corr 0.9999. + +**Correction (Hewat, Debye–Scherrer), validated to 4 decimals against +FullProf output:** + +``` +A(θ) = exp( -(1.7133 − 0.0368·sin²θ)·μR + (0.0927 + 0.375·sin²θ)·μR² ) +``` + +A Lobanov–Alte-da-Veiga form covers `μR > 3`. + +**Implementation sketch:** + +- Add a `μR` instrument parameter for CWL powder (Debye–Scherrer). +- `crysfml`: CrysFML08 already implements this — reachable via + `Lorentz_abs_CW(..., ilor='DBS', cabs='HEWAT', tmv=μR)` through + pycrysfml. +- `cryspy`: multiply each reflection's intensity by `A(θ_hkl)`, + analogous to the existing Lorentz factor (one extra term). + +**Note:** absorption is nearly degenerate with Biso + scale (its angle +term is linear in `sin²θ`, like the Debye–Waller), so refining Biso can +partly absorb it — but that biases Biso, so an explicit correction is +preferable. + +**References:** + +- A. W. Hewat, _Acta Cryst._ A35 (1979) 248 — cylindrical absorption. +- N. N. Lobanov & L. Alte da Veiga, 6th EPDIC, Abstract P12-16 (1998). +- CrysFML08: + [`Src/CFML_Powder/Pow_Lorentz_Absorption.f90`](https://code.ill.fr/scientific-software/CrysFML2008/-/blob/master/Src/CFML_Powder/Pow_Lorentz_Absorption.f90), + `Lorentz_abs_CW`. +- FullProf `μR`: `.pcr` Lambda line field 7; `iabscor = 2` selects + HEWAT. + +**Depends on:** adding a `μR` instrument parameter. + +--- + ## 3. 🟡 Rebuild Joint-Fit Weights on Every Fit **Type:** Fragility @@ -2286,3 +2335,4 @@ parameters (cryspy/crysfml) before the second item can be wired through. | 116 | Add a static type checker to the quality gate | 🟡 Med | Tooling / Correctness | | 117 | Live-notebook Plotly: loader vs native mimetype | 🟢 Low | Display / Architecture | | 118 | Plotly empty rows in the VISA JupyterLab | 🟢 Low | Display / Environment | +| 119 | Model sample absorption (Debye–Scherrer μR) | 🟡 Med | Physics / Engine feature | diff --git a/docs/dev/plans/test-suite-and-validation.md b/docs/dev/plans/test-suite-and-validation.md deleted file mode 100644 index 6014dd49a..000000000 --- a/docs/dev/plans/test-suite-and-validation.md +++ /dev/null @@ -1,385 +0,0 @@ -# Plan: Test Suite and Validation Strategy - -This plan follows [`AGENTS.md`](../../../AGENTS.md) with one **declared -exception** to the two-phase workflow. [`AGENTS.md`](../../../AGENTS.md) -§Workflow keeps test creation in Phase 2 ("Phase 1 — Code and docs -updates only ... Do not create or run tests unless the user explicitly -asks"). Because this ADR's subject _is_ the test suite, Phase 1 here -necessarily includes test relocation, shared fixtures, new unit/property -tests, and benchmark tests as implementation work — deferring them to -verification would leave Phase 1 empty of its actual deliverable. The -implementer running `/draft-impl-1` will therefore edit and add files -under `tests/**` during Phase 1. Phase 2 remains the standard -verification gate (`pixi run fix`/`check`/`unit-tests`/ -`integration-tests`/`script-tests`) and does not author new test suites. - -A scope decision is also recorded below (§Scope): the cross-repository -work is documented for the future rather than implemented in this -branch, per the author's instruction. - -## ADR - -Implements the suggestion ADR -[`test-suite-and-validation.md`](../adrs/accepted/test-suite-and-validation.md) -(drafted via `/draft-adr`; review cycle closed). The plan owns this ADR. -Per [`AGENTS.md`](../../../AGENTS.md) §Change Discipline, the ADR is -promoted from `suggestions/` to `accepted/` as part of this change, -before the PR is opened (step P1.15). - -Coordinated, not implemented here: -[`documentation-ci-build.md`](../adrs/suggestions/documentation-ci-build.md) -(stays a suggestion; this plan implements only its strict-build, link, -and spelling subset for the every-push test workflow — see §Open -questions). - -Amends the accepted -[`test-strategy.md`](../adrs/accepted/test-strategy.md) (sharper layer -definitions). - -## Branch and PR - -- Branch: `test-suite-and-validation` (already checked out, created off - `develop`). -- PR target: `develop`. -- Do not push the branch until asked. - -## Scope - -**In scope (all in-repository ADR work):** §1 strict layers + -relocation, §2 cost-tier markers, §3 structure-check CI gate, §4 -coverage target + `hypothesis`, §5 codecov policy, §6 engine support -matrix + cross-engine (cryspy ↔ crysfml) calculation-only comparison -pages, §7 `pytest-benchmark` suite, §9 fast docs build gate. - -**Documented for the future (cross-repository, NOT implemented here):** - -- §8 nightly COD corpus harness, its results database, and the - pip-install acceptance CI job that writes results back to the - `diffraction` data repository. -- §8 generative random-structure fuzzing (already ADR-deferred). -- §7 benchmark baseline history committed to the `diffraction` data - repository, and any performance regression gate. -- §6 external-software comparison (FullProf/GSAS-II) via zipped projects - stored in the `diffraction` data repository. - -These are captured in step P1.14 (a future-work record in -`docs/dev/issues/open.md`) and remain in the ADR's Deferred Work. - -## Decisions (already made) - -- **Layers (§1):** functional is in-process with bundled fixtures only — - **no real calculation engine and no network/`download_data()`**; those - move to integration. A test goes to the lowest layer whose constraints - it can satisfy. -- **Markers (§2):** opt-in escalation. Default (unmarked) = fast. Add - `@pytest.mark.pr` (PR + `develop`/`master`) and `@pytest.mark.nightly` - (scheduled only). **Retire the current `fast` marker** (6 integration - files). CI selection: `not pr and not nightly` (feature push) / - `not nightly` (PR + main) / all (nightly schedule). Because markers - are **orthogonal to layers**, the selected expression is applied to - **every** pytest invocation under the policy — unit, functional, and - integration, in both the source and package CI jobs — not to - integration alone as today. The **integration layer defaults to the - `pr` tier** (auto-marked once in `tests/integration/conftest.py`) - because every integration test uses a real engine; unit/functional - default to fast and escalate individually. -- **Structure gate (§3):** unify on a single `src/` tree walk shared by - `tools/generate_package_docs.py` and `tools/test_structure_check.py`; - run the check in CI as a gate. -- **Coverage (§4):** raise `fail_under` 65 → 80 (ramp to 90–95 later). - Adopt `hypothesis` (approved) in a deterministic profile; input-domain - tests target the validators in `core/validation.py`. One documented - numeric-tolerance convention via a root `tests/conftest.py`. -- **Codecov (§5):** unit-only upload (unchanged), `patch` → - `informational: true`, `project` → target 80% blocking. No new upload - path. -- **Verification (§6):** calculation-only (no minimisation) cross-engine - comparison pages with profile-difference / max-deviation / - integrated-intensity metrics and overlay plots; new top-level - `Verification` nav node; pages double as `script-tests`. Engine - support matrix declared first. -- **Benchmarks (§7):** `pytest-benchmark` (approved), per - `beam_mode × radiation_probe × engine`, `nightly`-marked, output as a - CI artifact; informational. -- **Docs gate (§9):** fast every-push job in `test.yml` — strict - `mkdocs build` (no tutorial execution), link check (`lychee`), spell - check (`codespell`) — separate from the slow `docs.yml`. -- **Dependencies named for pre-approval** (per - [`AGENTS.md`](../../../AGENTS.md) §Architecture): `hypothesis`, - `pytest-benchmark`, `codespell` (dev dependencies); `lychee` (CI - link-checker, GitHub Action or binary — no Python dependency). -- **Added during Phase 2 verification by direct user request** - (`AGENTS.md` §Architecture first approval path — a direct user request - in the conversation, 2026-06-06): `pytest-randomly` (dev dependency). - It randomises unit-test order to flush out latent test-ordering - dependence; it surfaced and fixed two such tests and is paired with a - `tests/unit/conftest.py` global-state reset fixture. This was not in - the original pre-approval list above; the approval is recorded here - for traceability. - -## Open questions - -1. **Engine support matrix — extend existing metadata (§6, P1.11).** The - `TypeInfo`/`Compatibility`/`CalculatorSupport` dataclasses already - exist in `src/easydiffraction/core/metadata.py` (lines 19, 40, 88) - and are populated per instrument category (e.g. - `datablocks/experiment/categories/instrument/cwl.py` declares - `compatibility` and `calculator_support`). P1.11 therefore _applies - and extends_ this model — notably adding `radiation_probe` to - `Compatibility` if missing, and exposing a query to enumerate - comparable engine × condition combinations — rather than introducing - new classes. **Stop and ask** about a dedicated ADR only if extending - the metadata shape proves structural (a broad change to - `Compatibility`). -2. **`fail_under = 80` feasibility (§4, P1.9).** Current unit-only - coverage is unverified against 80. If Phase 2 shows it below 80 after - the new tests, either add more unit tests or set a documented - intermediate value and ramp — decide in Phase 2, do not silence the - gate. -3. **`documentation-ci-build` promotion (§9).** The ADR text says - promoting it "is part of this work," but this plan implements only a - subset (strict build + link + spell). Recommendation: keep it a - suggestion and cross-reference; revisit promotion when its remaining - items (mkdocstrings, snippet smoke tests, notebook-freshness) land. -4. **`lychee` packaging.** GitHub Action vs pinned binary in the pixi - environment — pick during P1.10. -5. **Location of the strict-criteria testing guide and the - tolerance-convention text (§1/§4).** A new `docs/dev/` testing guide - vs extending the amended `test-strategy.md` — decide in P1.5. - -## Concrete files likely to change - -- `.codecov.yml` (status config) -- `pyproject.toml` (`[tool.pytest.ini_options].markers`, - `[tool.coverage.report].fail_under`, `hypothesis`/`codespell` config, - dev dependencies) -- `pixi.toml` (new tasks: `docs-build-strict`, `link-check`, - `spell-check`, `benchmarks`; structure-check wiring; deps) -- `.github/workflows/test.yml` (marker selection, nightly scheduled job, - strict-docs job, structure-check gate) -- `tools/test_structure_check.py`, `tools/generate_package_docs.py` - (shared tree walk) -- `tests/conftest.py` (new: seeded RNG + tolerance fixtures) -- `tests/functional/**`, `tests/integration/**`, `tests/unit/**` - (relocation; remove `fast` marks; new property tests) -- `tests/integration/fitting/*.py` (6 files: remove `@pytest.mark.fast`) -- `tests/benchmarks/**` (new: `nightly` benchmarks) -- `src/easydiffraction/core/metadata.py`, - `src/easydiffraction/datablocks/experiment/categories/instrument/**`, - `src/easydiffraction/analysis/calculators/**` (engine support matrix — - extend existing `Compatibility`/`CalculatorSupport`) -- `src/easydiffraction/core/validation.py` (property-test target; expose - domains if needed) -- `docs/mkdocs.yml` (Verification nav node) -- `docs/docs/verification/*.py` (new comparison tutorials) -- `docs/dev/adrs/suggestions/test-suite-and-validation.md` → `accepted/` - (promotion); `docs/dev/adrs/index.md` (status flip) -- `docs/dev/issues/open.md` (cross-repo future-work record) -- new config: `.codespellrc` (or `[tool.codespell]`), `lychee` config - -## Implementation discipline - -When an AI agent follows this plan, **every completed Phase 1 step must -be staged with explicit paths and committed locally before moving to the -next step or the Phase 1 review gate**, per -[`AGENTS.md`](../../../AGENTS.md) §Commits. Keep commits atomic, -single-purpose, and aligned to the step. Do not stage unrelated dirty -files or generated artifacts. Do not run Phase 2 commands during -Phase 1. - -## Implementation steps (Phase 1) - -- [x] **P1.1 — Codecov status policy (§5)** Edit `.codecov.yml`: add - `informational: true` to `patch.default`; set `project.default` to - `target: 80%`, `informational: false`. Leave the unit-only upload - untouched. Files: `.codecov.yml`. Commit: - `Make codecov patch informational and gate project at 80%` - -- [x] **P1.2 — Cost-tier markers and test retagging (§2)** Register `pr` - and `nightly` markers in `[tool.pytest.ini_options].markers`; - remove the `fast` marker definition. Remove `@pytest.mark.fast` - from the 6 `tests/integration/fitting/*.py` files (retag the - genuinely heavy ones with `pr` where appropriate). Files: - `pyproject.toml`, `tests/integration/fitting/*.py`. Commit: - `Replace fast marker with pr and nightly test tiers` - -- [x] **P1.3 — CI marker selection across all layers and nightly job - (§2)** Update `.github/workflows/test.yml` mark logic to - `-m "not pr and not nightly"` (feature push) and - `-m "not nightly"` (PR + `develop`/`master`), and apply the - selected expression to **every** pytest invocation in both the - source-test and package-test jobs — unit, functional, and - integration (today `-m` reaches only the integration runs at lines - 132 and 311; unit/functional run unfiltered). Thread a marker - passthrough into the `unit-tests` and `functional-tests` pixi - tasks (the `integration-tests` task already accepts an appended - expression). Add a `schedule:` trigger and a nightly job running - `-m nightly`. Files: `.github/workflows/test.yml`, `pixi.toml`. - Commit: `Select test tiers per trigger across all test layers` - -- [x] **P1.4 — Unify src-tree walk and gate structure check (§3)** - Extract the `src/` enumeration so `tools/test_structure_check.py` - and `tools/generate_package_docs.py` share one walker; add the - check to CI (lint/format or test workflow) as a blocking gate. - Files: `tools/test_structure_check.py`, - `tools/generate_package_docs.py`, `.github/workflows/*.yml`, - `pixi.toml`. Commit: - `Gate unit-test structure check on shared src tree walk` - -- [x] **P1.5 — Strict layer-criteria testing guide (§1)** Write the - may/must-not criteria and the "where does this test go?" decision - list (location per Open question 5), and tighten the layer wording - referenced by the amended `test-strategy.md`. Files: new - `docs/dev/` testing guide (or `test-strategy.md` update). Commit: - `Document strict test layer placement criteria` - -- [x] **P1.6 — Test relocation pass (§1)** Move functional tests that - call real `download_data()` into integration; relocate or - correctly mark slow/engine/network-touching unit tests (the 16 - `download_data()` unit call sites must be explicit mocks or move - out). Keep `test-structure-check` green. Files: - `tests/functional/**`, `tests/integration/**`, `tests/unit/**`. - Commit: `Relocate network and engine tests to correct layers` - -- [x] **P1.7 — Shared fixtures, hypothesis profile, tolerance convention - (§4)** Add `hypothesis` (dev dep) and a deterministic profile - (`derandomize`, fixed seed, no committed `.hypothesis` DB). Add a - root `tests/conftest.py` with seeded-RNG and one documented - `rtol`/`atol` pair (intra-engine) and one cross-engine pair. - Files: `pyproject.toml`, `pixi.toml`, `tests/conftest.py`, testing - guide. Commit: - `Add hypothesis deterministic profile and shared test fixtures` - -- [x] **P1.8 — Input-domain property tests on validators (§4)** - Property-based + explicit boundary-table tests against - `core/validation.py` (`TypeValidator`, content `ValidatorBase` - subclasses) through parameter (`core/variable.py`) and category - (`core/category.py`): valid-domain acceptance and invalid/ - wrong-type rejection or fallback per contract. Files: - `tests/unit/easydiffraction/core/**` (validator/variable/ category - tests). Commit: - `Add property-based input-domain tests for validators` - -- [x] **P1.9 — Raise coverage gate to 80% (§4)** Set - `[tool.coverage.report] fail_under = 80`. (Resolve Open question 2 - in Phase 2 if unit coverage is below 80 after P1.8.) Files: - `pyproject.toml`. Commit: - `Raise coverage fail_under to 80 percent` - -- [x] **P1.10 — Fast docs build gate (§9)** Add `docs-build-strict` - (`mkdocs build --strict`, tutorials not executed), `link-check` - (`lychee`), and `spell-check` (`codespell`) pixi tasks with config - and ignore lists; add a fast every-push job to `test.yml`. Add - `codespell` dev dep; wire `lychee` (Open question 4). Files: - `pixi.toml`, `pyproject.toml`, `.github/workflows/test.yml`, - `.codespellrc`, `lychee` config. Commit: - `Add strict docs build, link, and spell checks on every push` - -- [x] **P1.11 — Apply/extend calculator support metadata (§6 - prerequisite)** Build on the existing - `Compatibility`/`CalculatorSupport` model in `core/metadata.py` - (already declared per instrument category): add `radiation_probe` - to `Compatibility` if missing, and add a small query helper to - enumerate comparable engine × experiment-condition combinations - for the verification pages. Prefer this declared metadata over the - ad-hoc per-calculator `if beam_mode == …` checks. **Stop and ask** - only if extending the metadata shape proves structural (Open - question 1). Files: `src/easydiffraction/core/metadata.py`, - `src/easydiffraction/datablocks/experiment/categories/instrument/**`, - `src/easydiffraction/analysis/calculators/**`. Commit: - `Extend calculator support metadata with radiation probe` - -- [x] **P1.12 — Cross-engine verification pages + script wiring (§6)** - Add the `Verification` nav node (between Tutorials and - Command-Line) and a calculation-only `.py` comparison page (cryspy - ↔ crysfml) for the **first** supported combination - (constant-wavelength powder), with closeness metrics, overlay - plots, and metric-tolerance assertions. The remaining supported - combinations (time-of-flight powder, single crystal) are added - incrementally (issue 115). **Wire the new - `docs/docs/verification/` directory into the script-test runner** - — `tools/test_scripts.py` discovers only - `docs/docs/tutorials/*.py` today (lines 24-27) — and into the - notebook pipeline (`notebook-prepare` / `notebook-convert` / - `notebook-tests`, which target the tutorials dir), so the pages - are generated and exercised as regressions. Run - `pixi run notebook-prepare`. Files: `docs/mkdocs.yml`, - `docs/docs/verification/*.py` (+ generated `*.ipynb`), - `tools/test_scripts.py`, `pixi.toml`. Commit: - `Add cross-engine verification comparison pages and script wiring` - -- [x] **P1.13 — Per-experiment performance benchmarks (§7)** Add - `pytest-benchmark` (dev dep), `nightly`-marked benchmarks keyed by - `beam_mode × radiation_probe × engine`, and a `benchmarks` pixi - task emitting JSON as a CI artifact (data-repo history deferred). - Files: `pyproject.toml`, `pixi.toml`, `tests/benchmarks/**`. - Commit: `Add per-experiment performance benchmarks (nightly)` - -- [x] **P1.14 — Record cross-repository future work (§8 + deferred)** - Add prioritised entries to `docs/dev/issues/open.md` for the - nightly COD harness + results DB + pip-install acceptance job, - generative fuzzing, data-repo benchmark history, and - external-software comparison data. Confirm the ADR Deferred Work - covers them. Files: `docs/dev/issues/open.md`. Commit: - `Record cross-repo nightly harness and benchmarks as future work` - -- [x] **P1.15 — Promote ADR to accepted (§Change Discipline)** - `git mv docs/dev/adrs/suggestions/test-suite-and-validation.md docs/dev/adrs/accepted/`; - set its `## Status` to `Accepted.`; flip the - `docs/dev/adrs/index.md` row to `Accepted` with the `accepted/...` - link; fix any links that pointed at the `suggestions/` path - (`git grep -n`). Files: ADR file (moved), - `docs/dev/adrs/index.md`. Commit: - `Promote test-suite-and-validation ADR to accepted` - -- [x] **P1.16 — Phase 1 review gate (no code)** Confirm every box above - is `[x]`. Mark this step and commit the checklist update alone. - Commit: `Reach Phase 1 review gate` - -## Phase 2 verification - -Run after the Phase 1 review gate closes. Use the zsh-safe log-capture -pattern where output is needed. - -```shell -pixi run fix -pixi run check > /tmp/easydiffraction-check.log 2>&1; check_exit_code=$?; tail -n 200 /tmp/easydiffraction-check.log; exit $check_exit_code -pixi run unit-tests > /tmp/easydiffraction-unit.log 2>&1; unit_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-unit.log; exit $unit_tests_exit_code -pixi run integration-tests > /tmp/easydiffraction-integration.log 2>&1; integration_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-integration.log; exit $integration_tests_exit_code -pixi run script-tests > /tmp/easydiffraction-script.log 2>&1; script_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-script.log; exit $script_tests_exit_code -``` - -Phase 2 also: confirm `pixi run test-structure-check` passes after the -relocation; confirm the new `docs-build-strict`/`link-check`/ -`spell-check` tasks pass; resolve Open question 2 if `fail_under = 80` -fails. `pixi run fix` regenerates -`docs/dev/package-structure/{full,short}.md` — accept those. Leave -generated `docs/dev/benchmarking/*.csv` and tutorial project outputs -untracked unless explicitly asked. - -## Status checklist - -- [ ] Phase 1 complete (P1.1–P1.16) and reviewed via `/review-impl-1`. -- [ ] Phase 2 verification complete and reviewed via `/review-impl-2`. -- [ ] ADR promoted to `accepted/`. -- [ ] Cross-repository follow-ups recorded in `docs/dev/issues/open.md`. - -## Suggested Pull Request - -**Title:** Stronger, clearer test suite with cross-engine verification - -**Description:** This change makes EasyDiffraction's tests easier to -trust and easier to contribute to. It defines exactly which kind of test -belongs where (fast unit checks vs. slower engine tests), so the suite -stays quick day to day and runs the heavy checks on pull requests and -overnight. It fixes the long-standing red "patch" mark on pull requests -by correcting how coverage is reported, and raises the coverage target -while adding smarter tests that probe edge cases (negative, zero, and -out-of-range inputs), not just lines of code. It adds a new -**Verification** section to the documentation that calculates the same -diffraction pattern with each supported engine and shows, with clear -metrics and overlaid plots, how closely they agree. It also adds an -every-push documentation check (strict build, working links, spelling) -and a performance-benchmark suite. Larger overnight checks against many -real-world crystal files, and comparisons with external software such as -FullProf, are documented as planned follow-up work. diff --git a/docs/dev/testing-guide.md b/docs/dev/testing-guide.md index 6812dc11e..e2464ed2a 100644 --- a/docs/dev/testing-guide.md +++ b/docs/dev/testing-guide.md @@ -41,11 +41,11 @@ test file for a new module with `tools/gen_tests_scaffold.py`. Tiers select _when_ a test runs in CI; they are independent of the layer. -| Tier | Marker | Runs on | -| ----------- | ---------------------- | ---------------------------------------------- | -| **fast** | (none — the default) | every push, every pull request, and nightly | -| **pr** | `@pytest.mark.pr` | pull requests and `develop`/`master` | -| **nightly** | `@pytest.mark.nightly` | the scheduled nightly job only (`nightly.yml`) | +| Tier | Marker | Runs on | +| ----------- | ---------------------- | --------------------------------------------------- | +| **fast** | (none — the default) | every push, every pull request, and nightly | +| **pr** | `@pytest.mark.pr` | pull requests and `develop`/`master` | +| **nightly** | `@pytest.mark.nightly` | the scheduled nightly job only (`nightly-test.yml`) | Integration tests are `pr`-tier by default — they are auto-marked in `tests/integration/conftest.py` because they use real engines. Escalate diff --git a/docs/docs/verification/ci_skip.txt b/docs/docs/verification/ci_skip.txt index 9da54f03d..f6e75c9ee 100644 --- a/docs/docs/verification/ci_skip.txt +++ b/docs/docs/verification/ci_skip.txt @@ -13,6 +13,9 @@ # underlying issue is resolved. # # Example (do not leave commented examples as active entries): -pd-neut-cwl_pv-asym_empir_pbso4 # Asymmetry params are different -pd-neut-cwl_tch-fcj_lab6 # SyCos/SySin, 11B scattering, TCH/FCJ (cryspy PR #46) +pd-neut-cwl_pv-asym_empir_pbso4 # Asymmetry params are different. Empirical asymmetry is not in ed-crysfml +pd-neut-cwl_tch-fcj-noabs-nosldl_lab6 # needs unreleased cryspy PR #46 (SyCos/SySin, cos2theta convention) +pd-neut-cwl_tch-fcj-noabs_lab6 # FCJ asymmetry (S_L/D_L) not implemented in cryspy; see issues/open.md +pd-neut-cwl_tch-fcj_lab6 # unmodelled sample absorption (muR=0.7, HEWAT) + FCJ asymmetry; see issues/open.md pd-neut-tof_jvd_si # cryspy TOF Lorentzian discrepancy; see issues/open.md +pd-neut-tof_jvd_ncaf # FullProf reference uses a tabulated IRF (NPROF 9 look-up table); ed has only the polynomial Jorgensen-Von Dreele profile, so peaks are too narrow (~20%) diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/CFML_Restraints_1.tpcr b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/CFML_Restraints_1.tpcr index 707b059b2..dd70381d9 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/CFML_Restraints_1.tpcr +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/CFML_Restraints_1.tpcr @@ -14,31 +14,31 @@ List of possible restraints: At1 At2 ITnum T1 T2 T3 DIST SIGMA - Pb S 2 0.50000 0.00000 -0.50000 3.4179 0.0016 - Pb O1 4 -0.50000 0.50000 0.50000 2.6148 0.0017 - Pb O1 3 1.00000 -0.50000 1.00000 3.2669 0.0009 - Pb O2 1 0.00000 0.00000 0.00000 2.6188 0.0017 - Pb O2 2 0.50000 0.00000 -0.50000 3.0069 0.0008 - Pb O3 1 0.00000 0.00000 -1.00000 2.9118 0.0013 - Pb O3 3 0.00000 0.50000 1.00000 2.7305 0.0011 - Pb O3 2 0.50000 0.00000 -0.50000 2.6572 0.0011 - S O1 1 -1.00000 0.00000 0.00000 1.4688 0.0030 - S O1 4 -0.50000 0.50000 1.50000 3.2870 0.0030 - S O1 3 1.00000 -0.50000 1.00000 3.3325 0.0018 - S O2 1 0.00000 0.00000 0.00000 1.4607 0.0030 - S O3 1 0.00000 0.00000 0.00000 1.4897 0.0019 - O1 O1 3 2.00000 -0.50000 1.00000 3.3872 0.0013 - O1 O2 1 1.00000 0.00000 0.00000 2.4470 0.0022 - O1 O2 4 0.50000 0.50000 1.50000 3.1035 0.0020 - O1 O2 3 1.00000 -0.50000 1.00000 2.9931 0.0009 - O1 O3 1 1.00000 0.00000 0.00000 2.4078 0.0016 - O1 O3 4 0.50000 0.50000 1.50000 3.0955 0.0017 - O1 O3 3 1.00000 0.50000 1.00000 3.1870 0.0015 - O2 O3 1 0.00000 0.00000 0.00000 2.4011 0.0015 - O2 O3 2 0.50000 0.00000 -0.50000 2.9252 0.0016 - O3 O3 -1 0.00000 0.00000 2.00000 3.0112 0.0014 - O3 O3 -3 0.00000 -0.50000 0.00000 2.9930 0.0011 - O3 O3 -3 0.00000 0.50000 0.00000 2.4043 0.0011 + Pb S 2 0.50000 0.00000 -0.50000 3.4180 0.0000 + Pb O1 4 -0.50000 0.50000 0.50000 2.6148 0.0000 + Pb O1 3 1.00000 -0.50000 1.00000 3.2669 0.0000 + Pb O2 1 0.00000 0.00000 0.00000 2.6189 0.0000 + Pb O2 2 0.50000 0.00000 -0.50000 3.0068 0.0000 + Pb O3 1 0.00000 0.00000 -1.00000 2.9118 0.0000 + Pb O3 3 0.00000 0.50000 1.00000 2.7305 0.0000 + Pb O3 2 0.50000 0.00000 -0.50000 2.6572 0.0000 + S O1 1 -1.00000 0.00000 0.00000 1.4688 0.0000 + S O1 4 -0.50000 0.50000 1.50000 3.2870 0.0000 + S O1 3 1.00000 -0.50000 1.00000 3.3327 0.0000 + S O2 1 0.00000 0.00000 0.00000 1.4608 0.0000 + S O3 1 0.00000 0.00000 0.00000 1.4896 0.0000 + O1 O1 3 2.00000 -0.50000 1.00000 3.3872 0.0000 + O1 O2 1 1.00000 0.00000 0.00000 2.4470 0.0000 + O1 O2 4 0.50000 0.50000 1.50000 3.1035 0.0000 + O1 O2 3 1.00000 -0.50000 1.00000 2.9931 0.0000 + O1 O3 1 1.00000 0.00000 0.00000 2.4078 0.0000 + O1 O3 4 0.50000 0.50000 1.50000 3.0955 0.0000 + O1 O3 3 1.00000 0.50000 1.00000 3.1870 0.0000 + O2 O3 1 0.00000 0.00000 0.00000 2.4011 0.0000 + O2 O3 2 0.50000 0.00000 -0.50000 2.9252 0.0000 + O3 O3 -1 0.00000 0.00000 2.00000 3.0112 0.0000 + O3 O3 -3 0.00000 -0.50000 0.00000 2.9930 0.0000 + O3 O3 -3 0.00000 0.50000 0.00000 2.4043 0.0000 ========================================= List of possible restraints in CFL format @@ -46,30 +46,30 @@ => Total number of independent distance restraints: 25 -DFIX 3.41789 0.00163 Pb S_4.554 -DFIX 2.61477 0.00172 Pb O1_2.455 -DFIX 3.26690 0.00094 Pb O1_3.646 -DFIX 2.61881 0.00170 Pb O2 -DFIX 3.00686 0.00075 Pb O2_4.554 -DFIX 2.91182 0.00128 Pb O3_1.554 -DFIX 2.73053 0.00110 Pb O3_3.556 -DFIX 2.65721 0.00112 Pb O3_4.554 -DFIX 1.46875 0.00302 S O1_1.455 -DFIX 3.28705 0.00303 S O1_2.456 -DFIX 3.33255 0.00181 S O1_3.646 -DFIX 1.46067 0.00303 S O2 -DFIX 1.48968 0.00186 S O3 -DFIX 3.38716 0.00128 O1 O1_3.746 -DFIX 2.44701 0.00221 O1 O2_1.655 -DFIX 3.10351 0.00203 O1 O2_2.556 -DFIX 2.99309 0.00089 O1 O2_3.646 -DFIX 2.40782 0.00157 O1 O3_1.655 -DFIX 3.09547 0.00173 O1 O3_2.556 -DFIX 3.18700 0.00150 O1 O3_3.656 -DFIX 2.40110 0.00154 O2 O3 -DFIX 2.92519 0.00156 O2 O3_4.554 -DFIX 3.01123 0.00136 O3 O3_5.557 -DFIX 2.99299 0.00114 O3 O3_7.545 -DFIX 2.40426 0.00114 O3 O3_7 +DFIX 3.41795 0.00000 Pb S_4.554 +DFIX 2.61477 0.00000 Pb O1_2.455 +DFIX 3.26691 0.00000 Pb O1_3.646 +DFIX 2.61888 0.00000 Pb O2 +DFIX 3.00684 0.00000 Pb O2_4.554 +DFIX 2.91182 0.00000 Pb O3_1.554 +DFIX 2.73054 0.00000 Pb O3_3.556 +DFIX 2.65721 0.00000 Pb O3_4.554 +DFIX 1.46876 0.00000 S O1_1.455 +DFIX 3.28703 0.00000 S O1_2.456 +DFIX 3.33268 0.00000 S O1_3.646 +DFIX 1.46083 0.00000 S O2 +DFIX 1.48957 0.00000 S O3 +DFIX 3.38717 0.00000 O1 O1_3.746 +DFIX 2.44701 0.00000 O1 O2_1.655 +DFIX 3.10346 0.00000 O1 O2_2.556 +DFIX 2.99311 0.00000 O1 O2_3.646 +DFIX 2.40782 0.00000 O1 O3_1.655 +DFIX 3.09547 0.00000 O1 O3_2.556 +DFIX 3.18701 0.00000 O1 O3_3.656 +DFIX 2.40105 0.00000 O2 O3 +DFIX 2.92523 0.00000 O2 O3_4.554 +DFIX 3.01123 0.00000 O3 O3_5.557 +DFIX 2.99300 0.00000 O3 O3_7.545 +DFIX 2.40426 0.00000 O3 O3_7.555 => Total number of possible angle restraints: 0 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.bac b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.bac new file mode 100644 index 000000000..285838e6c --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.bac @@ -0,0 +1,292 @@ + 10.084240 0.050000 155.534241 Background of: pbso4 + 210 210 210 210 210 210 210 210 210 210 + 210 210 210 210 210 210 210 210 210 210 + 210 210 210 209 209 209 209 209 209 209 + 208 208 208 208 208 208 207 207 207 207 + 207 207 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239 238 238 238 238 238 238 238 + 238 238 238 238 238 238 238 238 238 238 + 238 238 238 238 238 238 238 238 238 238 + 238 238 238 238 238 237 237 237 237 237 + 237 237 237 237 237 237 237 237 237 237 + 237 237 237 237 237 237 237 237 237 237 + 237 237 237 237 237 237 237 236 236 236 + 236 236 236 236 236 236 236 236 236 236 + 236 236 236 236 236 236 236 236 236 236 + 236 236 236 236 236 236 236 236 236 235 + 235 235 235 235 235 235 235 235 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 234 234 234 234 234 234 234 234 234 + 234 234 234 234 234 234 234 234 234 234 + 234 234 234 234 234 234 234 234 234 234 + 234 234 234 233 233 233 233 233 233 233 + 233 233 233 233 233 233 233 233 233 233 + 233 233 233 233 233 233 233 233 233 233 + 233 233 233 233 233 232 232 232 232 232 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 232 232 232 232 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 231 231 231 231 231 231 231 231 231 230 + 230 230 230 230 230 230 230 230 230 230 + 230 230 230 230 230 230 230 230 230 230 + 230 230 230 230 230 230 230 230 230 230 + 230 229 229 229 229 229 229 229 229 229 + 229 229 229 229 229 229 229 229 229 229 + 229 229 229 229 229 229 229 229 229 229 + 229 229 229 228 228 228 228 228 228 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 228 228 228 227 227 227 227 227 + 227 227 227 227 227 227 227 227 227 227 + 227 227 227 227 227 227 227 227 227 227 + 227 227 227 227 227 227 227 226 226 226 + 226 226 226 226 226 226 226 226 226 226 + 226 226 226 226 226 226 226 226 226 226 + 226 226 226 226 226 226 226 226 226 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.out b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.out index a1edc751a..a42a63393 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.out +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 20:44:32.647 + Date: 09/06/2026 Time: 12:48:58.036 => PCR file code: pbso4 - => DAT file code: pbso4.dat -> Relative contribution: 1.0000 + => DAT file code: pbso4 -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -38,6 +38,7 @@ ==> INPUT/OUTPUT OPTIONS: => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac => Generate file *.PRF for plot => Output Integrated Intensities => Generate new input file *.PCR @@ -54,19 +55,19 @@ => Number of cycles: 500 => Relaxation factors ==> for coordinates: 0.20 => for anisotropic temperature factors: 0.20 - => for halfwidth/strain/size parameters: 0.20 + => for halfwidth/strain/size/further parameters: 0.20 => for lattice constants and propagation vectors: 0.20 => EPS-value for convergence: 0.1 => Background ==> Position Intensity - 11.00 209.99 261.00 - 15.00 196.76 271.00 - 20.00 195.72 281.00 - 30.00 190.75 291.00 - 50.00 208.27 301.00 - 70.00 202.09 311.00 - 120.00 245.48 321.00 - 153.00 224.83 331.00 + 11.00 209.99 0.00 + 15.00 196.76 0.00 + 20.00 195.72 0.00 + 30.00 190.75 0.00 + 50.00 208.25 0.00 + 70.00 202.08 0.00 + 120.00 245.44 0.00 + 153.00 224.84 0.00 @@ -75,13 +76,13 @@ 0.0000 10.0000 155.4500 180.0000 - => Number of Least-Squares parameters varied: 37 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -0.0843 81.0000 + => Zero-point: -0.0842 0.0000 => Perpendicular Displacement parameter and code: 0.00 0.00 => Parallel Displacement parameter and code: 0.00 0.00 @@ -98,7 +99,7 @@ 2Thmin: 10.000000 2Thmax: 155.449997 Step: 0.050000 No. of points: 2910 -------------------------------------------------------------------------------- => Phase No. 1 - PbSO4 VARY xyz b BKG blue + PbSO4 -------------------------------------------------------------------------------- =>-------> Pattern# 1 => Crystal Structure Refinement @@ -171,21 +172,21 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Pb PB 0.18752 0.25000 0.16705 1.39083 0.50000 0 0 1 4 - Codes: 171.00000 0.00000 181.00000 41.00000 0.00000 - S S 0.06549 0.25000 0.68374 0.39372 0.50000 0 0 2 4 - Codes: 191.00000 0.00000 201.00000 51.00000 0.00000 - O1 O 0.90816 0.25000 0.59544 1.99362 0.50000 0 0 3 4 - Codes: 211.00000 0.00000 221.00000 61.00000 0.00000 - O2 O 0.19355 0.25000 0.54330 1.47816 0.50000 0 0 3 4 - Codes: 231.00000 0.00000 241.00000 71.00000 0.00000 - O3 O 0.08109 0.02727 0.80869 1.30171 1.00000 0 0 3 8 - Codes: 251.00000 161.00000 31.00000 21.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + Pb PB 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + S S 0.06549 0.25000 0.68373 0.39270 0.50000 0 0 2 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O1 O 0.90816 0.25000 0.59544 1.99307 0.50000 0 0 3 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O2 O 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O3 O 0.08109 0.02727 0.80869 1.30007 1.00000 0 0 3 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 1.0000 + The given occupation factors have been obtained mutiplying m/M by 0.5000 -> Atom: PB , Chemical element: PB Atomic Mass: 207.2000 -> Atom: S , Chemical element: S Atomic Mass: 32.0600 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 @@ -201,14 +202,14 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 1.46394 + => Overall scale factor: 1.46381 => ETA (p-Voigt) OR M (Pearson VII): 0.0000 => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.15346 -0.45319 0.41944 + => Halfwidth U,V,W: 0.15340 -0.45310 0.41941 => X and Y parameters: 0.0000 0.0868 => Direct cell parameters: 8.4795 5.3973 6.9590 90.0000 90.0000 90.0000 => Preferred orientation parameters: 0.0000 0.0000 - => Asymmetry parameters : 0.29460 0.02255 -0.10957 0.04956 + => Asymmetry parameters : 0.29465 0.02261 -0.10961 0.04941 => Strain parameters : 0.00000 0.00000 0.00000 => Size parameters : 0.00000 0.00000 => Further shape parameters (S_L and D_L): 0.00000 0.00000 @@ -217,14 +218,14 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Overall scale factor: 11.000 + => Overall scale factor: 0.000 => ETA (p-Voigt) OR M (Pearson VII): 0.000 => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 121.000 131.000 141.000 - => X and Y parameters: 0.000 151.000 - => Direct cell parameters: 91.000 101.000 111.000 0.000 0.000 0.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 + => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 => Preferred orientation parameters: 0.000 0.000 - => Asymmetry parameters : 341.000 361.000 351.000 371.000 + => Asymmetry parameters : 0.000 0.000 0.000 0.000 => Strain parameters : 0.000 0.000 0.000 => Size parameters : 0.000 0.000 @@ -237,33 +238,33 @@ a = 8.4795 b = 5.3973 c = 6.9590 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 318.4841 + Direct Cell Volume = 318.4848 => Reciprocal cell parameters: - a*= 0.117931 b*= 0.185280 c*= 0.143699 + a*= 0.117931 b*= 0.185279 c*= 0.143699 alpha*= 90.000 beta*= 90.000 gamma*= 90.000 Reciprocal Cell Volume = 0.00313987 => Direct and Reciprocal Metric Tensors: GD GR - 71.9019 0.0000 0.0000 0.013908 0.000000 0.000000 - 0.0000 29.1303 0.0000 0.000000 0.034328 0.000000 - 0.0000 0.0000 48.4272 0.000000 0.000000 0.020650 + 71.9020 0.0000 0.0000 0.013908 0.000000 0.000000 + 0.0000 29.1304 0.0000 0.000000 0.034328 0.000000 + 0.0000 0.0000 48.4273 0.000000 0.000000 0.020650 => Cartesian frame: x // a; z is along c*; y is within the ab-plane Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix Cr_Orth_cel Orth_Cr_cel 8.4795 0.0000 0.0000 0.117931 -0.000000 -0.000000 - 0.0000 5.3973 0.0000 0.000000 0.185280 -0.000000 + 0.0000 5.3973 0.0000 0.000000 0.185279 -0.000000 0.0000 0.0000 6.9590 0.000000 0.000000 0.143699 Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix BL_M BL_Minv 0.117931 0.000000 0.000000 8.4795 -0.0000 -0.0000 - 0.000000 0.185280 -0.000000 0.0000 5.3973 0.0000 + 0.000000 0.185279 -0.000000 0.0000 5.3973 0.0000 0.000000 0.000000 0.143699 0.0000 0.0000 6.9590 => Laue symmetry mmm will be used to generate HKL for pattern# 1 @@ -278,48 +279,6 @@ PB 0.9405 S 0.2847 O 0.5803 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 1.4639370 - -> Parameter number 2 -> Symbolic Name: Biso_O3_ph1 1.3017100 - -> Parameter number 3 -> Symbolic Name: Z_O3_ph1 0.80869001 - -> Parameter number 4 -> Symbolic Name: Biso_Pb_ph1 1.3908300 - -> Parameter number 5 -> Symbolic Name: Biso_S_ph1 0.39372000 - -> Parameter number 6 -> Symbolic Name: Biso_O1_ph1 1.9936200 - -> Parameter number 7 -> Symbolic Name: Biso_O2_ph1 1.4781600 - -> Parameter number 8 -> Symbolic Name: Zero_pat1 -0.84250003E-01 - -> Parameter number 9 -> Symbolic Name: Cell_A_ph1_pat1 8.4795017 - -> Parameter number 10 -> Symbolic Name: Cell_B_ph1_pat1 5.3972511 - -> Parameter number 11 -> Symbolic Name: Cell_C_ph1_pat1 6.9589672 - -> Parameter number 12 -> Symbolic Name: U-Cagl_ph1_pat1 0.15346400 - -> Parameter number 13 -> Symbolic Name: V-Cagl_ph1_pat1 -0.45318899 - -> Parameter number 14 -> Symbolic Name: W-Cagl_ph1_pat1 0.41944301 - -> Parameter number 15 -> Symbolic Name: Y-cos_ph1_pat1 0.86819001E-01 - -> Parameter number 16 -> Symbolic Name: Y_O3_ph1 0.27270000E-01 - -> Parameter number 17 -> Symbolic Name: X_Pb_ph1 0.18752000 - -> Parameter number 18 -> Symbolic Name: Z_Pb_ph1 0.16705000 - -> Parameter number 19 -> Symbolic Name: X_S_ph1 0.65490000E-01 - -> Parameter number 20 -> Symbolic Name: Z_S_ph1 0.68374002 - -> Parameter number 21 -> Symbolic Name: X_O1_ph1 0.90815997 - -> Parameter number 22 -> Symbolic Name: Z_O1_ph1 0.59543997 - -> Parameter number 23 -> Symbolic Name: X_O2_ph1 0.19355001 - -> Parameter number 24 -> Symbolic Name: Z_O2_ph1 0.54329997 - -> Parameter number 25 -> Symbolic Name: X_O3_ph1 0.81090003E-01 - -> Parameter number 26 -> Symbolic Name: Bck_0_pat1 209.99110 - -> Parameter number 27 -> Symbolic Name: Bck_1_pat1 196.75720 - -> Parameter number 28 -> Symbolic Name: Bck_2_pat1 195.71980 - -> Parameter number 29 -> Symbolic Name: Bck_3_pat1 190.75000 - -> Parameter number 30 -> Symbolic Name: Bck_4_pat1 208.26939 - -> Parameter number 31 -> Symbolic Name: Bck_5_pat1 202.09090 - -> Parameter number 32 -> Symbolic Name: Bck_6_pat1 245.48370 - -> Parameter number 33 -> Symbolic Name: Bck_7_pat1 224.82620 - -> Parameter number 34 -> Symbolic Name: Asym1_ph1_pat1 0.29460001 - -> Parameter number 35 -> Symbolic Name: Asym3_ph1_pat1 -0.10957000 - -> Parameter number 36 -> Symbolic Name: Asym2_ph1_pat1 0.22550000E-01 - -> Parameter number 37 -> Symbolic Name: Asym4_ph1_pat1 0.49559999E-01 => Optimizations for routine tasks applied: @@ -327,42 +286,42 @@ - Standard deviations have to be multiplied by: 2.6727 + Standard deviations have to be multiplied by: 2.6735 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: PbSO4 VARY xyz b BKG blue - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: PbSO4 + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pb 0.18752 0.00000 0.00009 0.25000 0.00000 0.00000 0.16705 0.00000 0.00014 1.39075 0.00000 0.02278 0.50000 0.00000 0.00000 - S 0.06549 0.00000 0.00028 0.25000 0.00000 0.00000 0.68374 0.00000 0.00037 0.39363 0.00000 0.04102 0.50000 0.00000 0.00000 - O1 0.90816 0.00000 0.00019 0.25000 0.00000 0.00000 0.59544 0.00000 0.00019 1.99353 0.00000 0.03251 0.50000 0.00000 0.00000 - O2 0.19355 0.00000 0.00018 0.25000 0.00000 0.00000 0.54330 0.00000 0.00023 1.47811 0.00000 0.03082 0.50000 0.00000 0.00000 - O3 0.08109 0.00000 0.00011 0.02727 0.00000 0.00015 0.80869 0.00000 0.00014 1.30162 0.00000 0.02257 1.00000 0.00000 0.00000 + Pb 0.18752 0.00000 0.00000 0.25000 0.00000 0.00000 0.16705 0.00000 0.00000 1.39017 0.00000 0.00000 0.50000 0.00000 0.00000 + S 0.06549 0.00000 0.00000 0.25000 0.00000 0.00000 0.68373 0.00000 0.00000 0.39270 0.00000 0.00000 0.50000 0.00000 0.00000 + O1 0.90816 0.00000 0.00000 0.25000 0.00000 0.00000 0.59544 0.00000 0.00000 1.99307 0.00000 0.00000 0.50000 0.00000 0.00000 + O2 0.19355 0.00000 0.00000 0.25000 0.00000 0.00000 0.54331 0.00000 0.00000 1.47771 0.00000 0.00000 0.50000 0.00000 0.00000 + O3 0.08109 0.00000 0.00000 0.02727 0.00000 0.00000 0.80869 0.00000 0.00000 1.30007 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor: 1.463901639 0.000000000 0.004973848 + => Overall scale factor: 1.463814974 0.000000000 0.000000000 => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 => Overall tem. factor: 0.000000 0.000000 0.000000 => Halfwidth parameters: - 0.153447 0.000000 0.002991 - -0.453163 0.000000 0.006675 - 0.419434 0.000000 0.004135 + 0.153402 0.000000 0.000000 + -0.453103 0.000000 0.000000 + 0.419409 0.000000 0.000000 => Cell parameters: - 8.479504 0.000000 0.000137 - 5.397253 0.000000 0.000091 - 6.958969 0.000000 0.000118 + 8.479506 0.000000 0.000000 + 5.397256 0.000000 0.000000 + 6.958973 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -370,13 +329,13 @@ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 => Asymmetry parameters: - 0.294626 0.000000 0.019805 - 0.022572 0.000000 0.003514 - -0.109598 0.000000 0.045390 - 0.049517 0.000000 0.008325 + 0.294650 0.000000 0.000000 + 0.022610 0.000000 0.000000 + -0.109610 0.000000 0.000000 + 0.049410 0.000000 0.000000 => X and Y parameters: 0.000000 0.000000 0.000000 - 0.086819 0.000000 0.002044 + 0.086818 0.000000 0.000000 => Strain parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -391,329 +350,283 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.0842 0.0000 0.0030 - => Background Parameters (linear interpolation) ==> - 209.991 0.00000 3.53043 - 196.757 0.00000 2.54953 - 195.720 0.00000 1.63419 - 190.750 0.00000 1.12228 - 208.271 0.00000 1.09809 - 202.090 0.00000 0.588755 - 245.483 0.00000 1.12146 - 224.835 0.00000 1.70682 + => Zero-point: -0.0842 0.0000 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 3.06 3.67 Chi2: 3.58 DW-Stat.: 0.3933 Patt#: 1 - => Expected : 1.94 1.9105 - => Deviance : 0.178E+04 Dev*: 0.6185 + => R-Factors: 3.06 3.67 Chi2: 3.54 DW-Stat.: 0.3934 Patt#: 1 + => Expected : 1.95 1.8848 + => Deviance : 0.178E+04 Dev*: 0.6106 => GoF-index: 1.9 Sqrt(Residual/N) - => N-P+C: 2872 + => N-P+C: 2909 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3347E+05 0.1093E+07 0.1092E+07 0.7642E+07 0.1029E+05 0.1832E+16 + 0.3346E+05 0.1093E+07 0.1092E+07 0.7642E+07 0.1028E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 7.23 6.84 3.61 3.581 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 7.23 6.84 3.64 3.535 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.4631E+06 0.2199E+07 - => N-sigma of the GoF: 97.822 + => N-sigma of the GoF: 96.693 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 3.06 3.67 Chi2: 3.58 DW-Stat.: 0.3933 Patt#: - => Expected : 1.94 1.9105 - => Deviance : 0.178E+04 Dev*: 0.6185 + => R-Factors: 3.06 3.67 Chi2: 3.54 DW-Stat.: 0.3934 Patt#: + => Expected : 1.95 1.8848 + => Deviance : 0.178E+04 Dev*: 0.6106 => GoF-index: 1.9 Sqrt(Residual/N) - => N-P+C: 2872 + => N-P+C: 2909 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3347E+05 0.1093E+07 0.1092E+07 0.7642E+07 0.1029E+05 0.1832E+16 + 0.3346E+05 0.1093E+07 0.1092E+07 0.7642E+07 0.1028E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 7.23 6.84 3.61 3.581 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 7.23 6.84 3.64 3.535 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.4631E+06 0.2199E+07 - => N-sigma of the GoF: 97.822 + => N-sigma of the GoF: 96.693 - => Global user-weigthed Chi2 (Bragg contrib.): 3.58 + => Global user-weigthed Chi2 (Bragg contrib.): 3.54 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: PbSO4 V - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: PbSO4 + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 1 1 1 0 1 4 0.632764 20.474 35.5 39.3 5.163 0.585325 0.088223 0.181484 5.379348 64.349098 - 2 1 0 1 1 4 0.616550 25.907 11.9 13.7 1.582 0.568616 0.089086 0.187752 4.264866 40.843182 - 3 1 2 0 0 2 0.616084 26.063 2.0 2.3 0.346 0.568133 0.089114 0.187943 4.239751 20.188129 - 4 1 1 1 1 8 0.607105 29.063 35.6 39.7 1.946 0.558825 0.089688 0.191749 3.810087 65.634850 - 5 1 2 0 1 4 0.602437 30.620 79.3 78.6 1.856 0.553969 0.090013 0.193823 3.620697 29.743425 - 6 1 0 0 2 2 0.598606 31.895 207.8 214.4 2.307 0.549977 0.090294 0.195577 3.479484 13.777103 - 7 1 2 1 0 4 0.594300 33.325 452.5 456.6 2.920 0.545481 0.090624 0.197603 3.334078 25.391939 - 8 1 1 0 2 4 0.590596 34.553 103.1 103.3 1.629 0.541607 0.090921 0.199394 3.219014 23.747084 - 9 1 2 1 1 8 0.582960 37.078 680.9 669.6 3.127 0.533597 0.091571 0.203231 3.006797 41.734406 - 10 1 1 1 2 8 0.572669 40.461 675.0 644.5 2.803 0.522754 0.092527 0.208723 2.764642 35.651325 - 11 1 0 2 0 2 0.569508 41.496 299.2 272.7 1.604 0.519412 0.092840 0.210487 2.698626 8.520962 - 12 1 2 0 2 4 0.569065 41.640 106.1 96.2 0.684 0.518944 0.092884 0.210737 2.689674 16.937160 - 13 1 3 0 1 4 0.565441 42.823 4.0 1.9 0.354 0.515105 0.093255 0.212811 2.618735 16.119638 - 14 1 1 2 1 8 0.553496 46.698 426.2 408.9 1.949 0.502401 0.094563 0.220008 2.412117 27.736231 - 15 1 2 1 2 8 0.553190 46.797 127.9 121.6 0.594 0.502075 0.094598 0.220199 2.407313 27.636156 - 16 1 3 1 1 8 0.549837 47.878 142.0 141.1 1.413 0.498493 0.094990 0.222327 2.356051 26.581402 - 17 1 2 2 0 4 0.544288 49.660 397.6 389.7 1.880 0.492552 0.095662 0.225952 2.276580 12.497005 - 18 1 1 0 3 4 0.541384 50.589 266.6 270.8 1.498 0.489436 0.096026 0.227902 2.237446 12.116915 - 19 1 3 0 2 4 0.538005 51.667 566.7 595.2 1.986 0.485804 0.096459 0.230217 2.193866 11.702041 - 20 1 2 2 1 8 0.535574 52.441 949.4 965.6 2.469 0.483186 0.096777 0.231914 2.163738 22.840872 - 21 1 0 2 2 4 0.532961 53.271 155.4 161.2 0.720 0.480368 0.097126 0.233769 2.132433 11.132373 - 22 1 0 1 3 4 0.532853 53.305 139.2 143.9 0.643 0.480251 0.097141 0.233846 2.131163 11.120782 - 23 1 4 0 0 2 0.531886 53.612 77.3 76.6 0.555 0.479208 0.097272 0.234541 2.119876 5.509062 - 24 1 1 2 2 8 0.527283 55.068 599.2 609.8 1.335 0.474230 0.097908 0.237910 2.068041 21.108997 - 25 1 1 1 3 8 0.527177 55.101 687.2 697.7 1.513 0.474115 0.097923 0.237988 2.066883 21.088562 - 26 1 2 0 3 4 0.524197 56.040 109.5 111.0 0.294 0.470887 0.098347 0.240224 2.034988 10.265598 - 27 1 3 1 2 8 0.523949 56.118 426.3 431.3 1.045 0.470617 0.098383 0.240413 2.032382 20.486074 - 28 1 4 0 1 4 0.523517 56.254 565.6 567.5 1.451 0.470148 0.098445 0.240741 2.027873 10.204098 - 29 1 4 1 0 4 0.518080 57.960 396.7 428.2 1.920 0.464238 0.099246 0.244953 1.973136 9.739263 - 30 1 2 2 2 8 0.510770 60.242 38.5 44.9 0.597 0.456260 0.100372 0.250857 1.905044 18.363428 - 31 1 2 1 3 8 0.510669 60.273 16.6 19.2 0.243 0.456148 0.100388 0.250941 1.904138 18.348909 - 32 1 4 1 1 8 0.510011 60.478 30.1 33.9 0.537 0.455429 0.100493 0.251487 1.898305 18.255602 - 33 1 3 2 1 8 0.507836 61.153 1.6 2.1 0.203 0.453047 0.100841 0.253307 1.879334 17.954557 - 34 1 4 0 2 4 0.499438 63.751 18.9 16.8 0.576 0.443814 0.102237 0.260588 1.810349 8.445589 - 35 1 3 0 3 4 0.497210 64.437 243.0 249.2 1.627 0.441357 0.102620 0.262588 1.793116 8.316681 - 36 1 0 3 1 4 0.490242 66.577 53.6 52.9 0.763 0.433641 0.103860 0.269041 1.741817 7.942453 - 37 1 0 0 4 2 0.489949 66.666 19.8 19.5 0.261 0.433316 0.103914 0.269319 1.739742 3.963812 - 38 1 1 2 3 8 0.487468 67.426 156.5 153.3 1.017 0.430559 0.104371 0.271694 1.722430 15.609618 - 39 1 4 1 2 8 0.486584 67.696 71.8 72.0 0.563 0.429575 0.104536 0.272550 1.716370 15.524449 - 40 1 1 3 1 8 0.485082 68.155 0.0 0.0 0.000 0.427902 0.104818 0.274017 1.706192 15.382325 - 41 1 1 0 4 4 0.484791 68.243 0.2 0.2 0.002 0.427578 0.104873 0.274303 1.704242 7.677613 - 42 1 3 2 2 8 0.484502 68.332 0.0 0.0 0.000 0.427256 0.104928 0.274587 1.702309 15.328424 - 43 1 3 1 3 8 0.484405 68.361 78.6 72.7 1.020 0.427148 0.104946 0.274682 1.701663 15.319468 - 44 1 4 2 0 4 0.479078 69.985 4.9 5.6 0.475 0.421193 0.105977 0.280032 1.667039 7.423392 - 45 1 2 3 0 4 0.477342 70.514 10.2 11.1 0.678 0.419247 0.106321 0.281819 1.656147 7.350511 - 46 1 5 0 1 4 0.475971 70.931 0.2 0.3 0.038 0.417709 0.106596 0.283244 1.647679 7.294337 - 47 1 1 1 4 8 0.472234 72.066 1.0 1.2 0.060 0.413505 0.107359 0.287201 1.625149 14.294061 - 48 1 2 2 3 8 0.472176 72.084 4.9 5.7 0.275 0.413439 0.107372 0.287264 1.624801 14.289564 - 49 1 4 2 1 8 0.471561 72.271 10.1 11.1 0.369 0.412746 0.107499 0.287925 1.621172 14.242716 - 50 1 2 3 1 8 0.469844 72.792 62.6 61.0 1.001 0.410808 0.107859 0.289787 1.611149 14.114189 - 51 1 2 0 4 4 0.469560 72.879 0.0 0.0 0.000 0.410487 0.107919 0.290097 1.609507 7.046625 - 52 1 5 1 1 8 0.463577 74.695 0.2 0.1 0.002 0.403707 0.109210 0.296781 1.575881 13.672205 - 53 1 1 3 2 8 0.462580 74.997 464.3 455.2 1.718 0.402574 0.109431 0.297923 1.570452 13.605636 - 54 1 4 0 3 4 0.461541 75.312 227.3 234.5 1.065 0.401392 0.109663 0.299122 1.564849 6.768670 - 55 1 2 1 4 8 0.457282 76.606 10.0 10.3 0.482 0.396529 0.110633 0.304136 1.542387 13.267897 - 56 1 5 0 2 4 0.453769 77.674 60.6 58.3 1.004 0.392502 0.111459 0.308393 1.524465 6.529022 - 57 1 4 2 2 8 0.449506 78.972 37.0 33.9 0.522 0.387592 0.112492 0.313716 1.503398 12.817410 - 58 1 4 1 3 8 0.449415 79.000 13.1 12.0 0.174 0.387486 0.112515 0.313832 1.502953 12.812395 - 59 1 2 3 2 8 0.447848 79.479 0.0 0.0 0.000 0.385674 0.112904 0.315834 1.495395 12.727757 - 60 1 3 2 3 8 0.447449 79.601 386.9 373.3 1.614 0.385212 0.113004 0.316348 1.493485 12.706514 + 1 1 1 0 1 4 0.632746 20.474 35.5 39.3 5.163 0.585308 0.088222 0.181487 5.379352 64.349167 + 2 1 0 1 1 4 0.616534 25.907 11.9 13.7 1.582 0.568600 0.089085 0.187754 4.264870 40.843250 + 3 1 2 0 0 2 0.616068 26.063 2.0 2.3 0.346 0.568118 0.089113 0.187946 4.239753 20.188141 + 4 1 1 1 1 8 0.607090 29.063 35.6 39.7 1.946 0.558811 0.089687 0.191751 3.810090 65.634926 + 5 1 2 0 1 4 0.602423 30.620 79.3 78.7 1.856 0.553956 0.090012 0.193826 3.620699 29.743452 + 6 1 0 0 2 2 0.598592 31.895 207.8 214.4 2.307 0.549964 0.090293 0.195579 3.479486 13.777123 + 7 1 2 1 0 4 0.594287 33.325 452.5 456.6 2.920 0.545468 0.090623 0.197605 3.334080 25.391966 + 8 1 1 0 2 4 0.590584 34.553 103.1 103.3 1.630 0.541595 0.090920 0.199396 3.219016 23.747116 + 9 1 2 1 1 8 0.582948 37.078 680.8 669.6 3.127 0.533585 0.091570 0.203233 3.006799 41.734463 + 10 1 1 1 2 8 0.572659 40.461 675.1 644.6 2.803 0.522744 0.092526 0.208724 2.764644 35.651379 + 11 1 0 2 0 2 0.569497 41.495 299.1 272.7 1.604 0.519402 0.092839 0.210489 2.698628 8.520975 + 12 1 2 0 2 4 0.569055 41.640 106.1 96.2 0.684 0.518934 0.092883 0.210738 2.689676 16.937180 + 13 1 3 0 1 4 0.565431 42.823 4.0 1.9 0.354 0.515096 0.093254 0.212812 2.618736 16.119654 + 14 1 1 2 1 8 0.553487 46.698 426.3 409.0 1.949 0.502393 0.094562 0.220009 2.412118 27.736277 + 15 1 2 1 2 8 0.553182 46.797 127.9 121.6 0.594 0.502066 0.094597 0.220200 2.407314 27.636190 + 16 1 3 1 1 8 0.549828 47.878 141.9 141.2 1.413 0.498485 0.094989 0.222328 2.356052 26.581423 + 17 1 2 2 0 4 0.544280 49.660 397.6 389.8 1.880 0.492544 0.095661 0.225953 2.276582 12.497025 + 18 1 1 0 3 4 0.541376 50.589 266.6 270.8 1.498 0.489429 0.096025 0.227902 2.237448 12.116930 + 19 1 3 0 2 4 0.537998 51.667 566.8 595.2 1.986 0.485797 0.096458 0.230217 2.193867 11.702050 + 20 1 2 2 1 8 0.535567 52.441 949.4 965.7 2.469 0.483179 0.096776 0.231915 2.163739 22.840906 + 21 1 0 2 2 4 0.532954 53.271 155.4 161.2 0.720 0.480361 0.097125 0.233770 2.132435 11.132389 + 22 1 0 1 3 4 0.532846 53.305 139.2 144.0 0.643 0.480245 0.097140 0.233847 2.131165 11.120796 + 23 1 4 0 0 2 0.531879 53.612 77.3 76.6 0.555 0.479201 0.097271 0.234541 2.119876 5.509066 + 24 1 1 2 2 8 0.527276 55.068 599.3 609.9 1.335 0.474224 0.097907 0.237910 2.068043 21.109022 + 25 1 1 1 3 8 0.527170 55.101 687.1 697.7 1.512 0.474109 0.097922 0.237989 2.066884 21.088591 + 26 1 2 0 3 4 0.524191 56.040 109.5 110.9 0.294 0.470881 0.098346 0.240224 2.034990 10.265613 + 27 1 3 1 2 8 0.523942 56.118 426.3 431.4 1.045 0.470611 0.098382 0.240413 2.032382 20.486097 + 28 1 4 0 1 4 0.523510 56.254 565.7 567.5 1.451 0.470142 0.098444 0.240741 2.027874 10.204105 + 29 1 4 1 0 4 0.518074 57.960 396.7 428.2 1.920 0.464232 0.099245 0.244953 1.973137 9.739271 + 30 1 2 2 2 8 0.510764 60.242 38.6 44.9 0.598 0.456254 0.100371 0.250857 1.905045 18.363447 + 31 1 2 1 3 8 0.510663 60.273 16.6 19.2 0.243 0.456143 0.100387 0.250941 1.904139 18.348932 + 32 1 4 1 1 8 0.510005 60.478 30.1 33.9 0.537 0.455423 0.100492 0.251487 1.898306 18.255615 + 33 1 3 2 1 8 0.507831 61.153 1.6 2.1 0.203 0.453042 0.100840 0.253307 1.879336 17.954582 + 34 1 4 0 2 4 0.499432 63.751 18.9 16.8 0.576 0.443809 0.102235 0.260588 1.810350 8.445597 + 35 1 3 0 3 4 0.497205 64.437 243.0 249.2 1.627 0.441352 0.102619 0.262588 1.793117 8.316689 + 36 1 0 3 1 4 0.490236 66.577 53.6 52.9 0.762 0.433637 0.103859 0.269040 1.741818 7.942466 + 37 1 0 0 4 2 0.489943 66.666 19.8 19.5 0.262 0.433311 0.103913 0.269318 1.739743 3.963816 + 38 1 1 2 3 8 0.487462 67.425 156.5 153.3 1.017 0.430554 0.104370 0.271694 1.722431 15.609642 + 39 1 4 1 2 8 0.486579 67.696 71.8 72.0 0.563 0.429571 0.104535 0.272550 1.716371 15.524460 + 40 1 1 3 1 8 0.485076 68.155 0.0 0.0 0.000 0.427897 0.104817 0.274017 1.706193 15.382347 + 41 1 1 0 4 4 0.484786 68.243 0.2 0.2 0.002 0.427573 0.104872 0.274303 1.704243 7.677624 + 42 1 3 2 2 8 0.484497 68.332 0.0 0.0 0.000 0.427251 0.104927 0.274587 1.702310 15.328439 + 43 1 3 1 3 8 0.484400 68.361 78.6 72.7 1.020 0.427143 0.104945 0.274682 1.701664 15.319479 + 44 1 4 2 0 4 0.479072 69.985 4.9 5.6 0.475 0.421189 0.105976 0.280032 1.667040 7.423399 + 45 1 2 3 0 4 0.477336 70.514 10.2 11.1 0.678 0.419243 0.106320 0.281819 1.656149 7.350522 + 46 1 5 0 1 4 0.475966 70.931 0.2 0.3 0.038 0.417704 0.106595 0.283244 1.647679 7.294343 + 47 1 1 1 4 8 0.472229 72.066 1.0 1.2 0.060 0.413500 0.107358 0.287201 1.625150 14.294081 + 48 1 2 2 3 8 0.472170 72.084 4.9 5.7 0.275 0.413434 0.107370 0.287264 1.624802 14.289579 + 49 1 4 2 1 8 0.471555 72.271 10.1 11.1 0.369 0.412741 0.107498 0.287925 1.621173 14.242729 + 50 1 2 3 1 8 0.469838 72.792 62.5 61.0 1.001 0.410803 0.107857 0.289787 1.611151 14.114206 + 51 1 2 0 4 4 0.469554 72.879 0.0 0.0 0.000 0.410482 0.107917 0.290097 1.609508 7.046632 + 52 1 5 1 1 8 0.463571 74.695 0.2 0.1 0.002 0.403702 0.109209 0.296782 1.575881 13.672215 + 53 1 1 3 2 8 0.462574 74.997 464.4 455.3 1.718 0.402568 0.109430 0.297924 1.570453 13.605649 + 54 1 4 0 3 4 0.461535 75.312 227.3 234.6 1.066 0.401386 0.109661 0.299122 1.564850 6.768677 + 55 1 2 1 4 8 0.457275 76.606 10.0 10.3 0.481 0.396524 0.110632 0.304136 1.542388 13.267910 + 56 1 5 0 2 4 0.453762 77.674 60.7 58.3 1.004 0.392496 0.111457 0.308394 1.524466 6.529027 + 57 1 4 2 2 8 0.449499 78.972 37.0 33.9 0.522 0.387585 0.112491 0.313717 1.503399 12.817421 + 58 1 4 1 3 8 0.449407 79.000 13.1 12.0 0.174 0.387479 0.112514 0.313833 1.502954 12.812407 + 59 1 2 3 2 8 0.447841 79.479 0.0 0.0 0.000 0.385668 0.112903 0.315836 1.495396 12.727771 + 60 1 3 2 3 8 0.447442 79.600 386.9 373.4 1.614 0.385206 0.113003 0.316350 1.493486 12.706526 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 61 1 3 3 1 8 0.445208 80.286 8.7 8.3 0.132 0.382613 0.113573 0.319266 1.482863 12.589391 - 62 1 3 0 4 4 0.444935 80.370 34.9 33.3 0.574 0.382296 0.113642 0.319625 1.481582 6.287695 - 63 1 5 1 2 8 0.441804 81.331 64.6 66.2 0.770 0.378650 0.114457 0.323800 1.467067 12.418596 - 64 1 0 2 4 4 0.440742 81.657 55.5 56.1 0.719 0.377410 0.114739 0.325240 1.462222 6.183516 - 65 1 1 2 4 8 0.435988 83.127 265.0 255.9 1.542 0.371832 0.116034 0.331851 1.440954 12.145477 - 66 1 3 1 4 8 0.433185 83.999 4.9 5.1 0.168 0.368523 0.116826 0.335878 1.428729 12.021769 - 67 1 0 3 3 4 0.431532 84.516 121.0 110.9 1.035 0.366564 0.117303 0.338300 1.421622 5.975559 - 68 1 6 0 0 2 0.429564 85.134 45.5 46.1 0.594 0.364224 0.117883 0.341233 1.413250 2.967284 - 69 1 5 2 1 8 0.427907 85.657 98.2 98.5 0.687 0.362247 0.118381 0.343744 1.406278 11.801893 - 70 1 1 3 3 8 0.426896 85.978 166.5 159.5 0.974 0.361037 0.118689 0.345296 1.402054 11.761642 - 71 1 3 3 2 8 0.424257 86.819 187.8 181.5 1.209 0.357868 0.119509 0.349418 1.391138 11.659289 - 72 1 6 0 1 4 0.422752 87.302 0.5 0.5 0.013 0.356052 0.119989 0.351818 1.384979 5.801321 - 73 1 2 2 4 8 0.422100 87.512 2.3 2.3 0.065 0.355263 0.120200 0.352870 1.382321 11.578453 - 74 1 1 0 5 4 0.419899 88.226 160.2 159.1 0.604 0.352592 0.120923 0.356471 1.373416 5.749268 - 75 1 4 3 0 4 0.419469 88.366 406.5 408.6 1.208 0.352069 0.121066 0.357183 1.371690 5.741623 - 76 1 5 0 3 4 0.418809 88.582 38.4 39.1 0.128 0.351264 0.121289 0.358285 1.369039 5.729954 - 77 1 6 1 0 4 0.418340 88.735 218.4 224.3 0.966 0.350691 0.121448 0.359073 1.367159 5.721723 - 78 1 4 2 3 8 0.414961 89.853 39.2 37.5 0.327 0.346544 0.122624 0.364870 1.353720 11.328241 - 79 1 0 4 0 2 0.413845 90.227 484.8 464.8 1.434 0.345165 0.123025 0.366835 1.349313 2.822852 - 80 1 2 3 3 8 0.413478 90.351 0.4 0.4 0.001 0.344711 0.123158 0.367485 1.347868 11.279447 - 81 1 0 1 5 4 0.413437 90.365 136.2 131.3 0.430 0.344660 0.123173 0.367559 1.347705 5.639048 - 82 1 4 3 1 8 0.412951 90.529 0.3 0.3 0.001 0.344058 0.123351 0.368426 1.345795 11.262362 - 83 1 4 0 4 4 0.412708 90.611 5.9 5.8 0.027 0.343755 0.123441 0.368863 1.344837 5.627254 - 84 1 6 1 1 8 0.411862 90.898 256.6 271.1 1.288 0.342703 0.123754 0.370391 1.341515 11.227447 - 85 1 1 1 5 8 0.409176 91.822 0.1 0.1 0.003 0.339341 0.124780 0.375352 1.330999 11.143698 - 86 1 5 2 2 8 0.408234 92.150 3.2 4.1 0.045 0.338155 0.125151 0.377133 1.327321 11.115111 - 87 1 5 1 3 8 0.408155 92.177 59.3 76.7 0.818 0.338056 0.125182 0.377283 1.327014 11.112745 - 88 1 2 0 5 4 0.406964 92.597 20.0 25.9 0.495 0.336548 0.125660 0.379572 1.322365 5.538596 - 89 1 6 0 2 4 0.403634 93.794 52.2 50.8 0.680 0.332294 0.127056 0.386182 1.309367 5.490555 - 90 1 1 4 1 8 0.403481 93.849 7.9 7.7 0.096 0.332096 0.127122 0.386494 1.308769 10.976808 - 91 1 4 1 4 8 0.402503 94.210 38.3 37.0 0.440 0.330832 0.127552 0.388507 1.304938 10.949528 - 92 1 3 2 4 8 0.400921 94.801 486.0 486.9 1.824 0.328775 0.128266 0.391830 1.298726 10.906278 - 93 1 2 4 0 4 0.397652 96.065 2.8 2.7 0.024 0.324462 0.129831 0.399001 1.285769 5.410067 - 94 1 2 1 5 8 0.397305 96.203 201.9 203.6 1.340 0.323998 0.130005 0.399790 1.284377 10.811226 - 95 1 4 3 2 8 0.395258 97.034 0.0 0.0 0.000 0.321239 0.131068 0.404558 1.276109 10.759714 - 96 1 6 1 2 8 0.394367 97.407 0.0 0.0 0.000 0.320022 0.131552 0.406705 1.272458 10.737776 - 97 1 3 3 3 8 0.393778 97.656 252.6 260.0 1.497 0.319214 0.131880 0.408148 1.270029 10.723460 - 98 1 2 4 1 8 0.392423 98.245 6.3 7.9 0.216 0.317334 0.132660 0.411554 1.264368 10.690982 - 99 1 0 4 2 4 0.390937 98.914 38.3 43.4 0.702 0.315241 0.133564 0.415437 1.258032 5.328081 - 100 1 6 2 0 4 0.389551 99.565 136.6 135.4 1.068 0.313251 0.134460 0.419226 1.251962 5.312194 - 101 1 3 0 5 4 0.388807 99.928 17.5 17.0 0.280 0.312166 0.134966 0.421336 1.248626 5.303804 - 102 1 1 4 2 8 0.387887 100.391 49.5 46.3 0.751 0.310805 0.135619 0.424030 1.244411 10.587122 - 103 1 1 3 4 8 0.386383 101.190 65.6 69.6 0.900 0.308527 0.136767 0.428672 1.237252 10.554229 - 104 1 6 2 1 8 0.385369 101.766 9.7 10.4 0.311 0.306944 0.137610 0.432007 1.232180 10.532442 - 105 1 1 2 5 8 0.383841 102.711 59.9 61.2 0.441 0.304462 0.139025 0.437449 1.224017 10.500147 - 106 1 5 2 3 8 0.383299 103.076 839.0 849.8 2.332 0.303544 0.139581 0.439537 1.220915 10.488815 - 107 1 3 1 5 8 0.382568 103.601 79.6 81.9 0.610 0.302266 0.140393 0.442529 1.216497 10.473609 - 108 1 5 3 1 8 0.382346 103.770 5.8 5.7 0.063 0.301867 0.140656 0.443484 1.215091 10.469008 - 109 1 5 0 4 4 0.382237 103.855 17.6 16.7 0.245 0.301668 0.140789 0.443964 1.214386 5.233370 - 110 1 6 0 3 4 0.381170 104.767 12.6 12.5 0.241 0.299624 0.142239 0.449080 1.206899 5.222271 - 111 1 2 4 2 8 0.381061 104.870 33.0 33.3 0.548 0.299402 0.142406 0.449656 1.206058 10.442267 - 112 1 4 2 4 8 0.380764 105.168 18.3 18.6 0.473 0.298780 0.142889 0.451303 1.203656 10.436015 - 113 1 2 3 4 8 0.380304 105.684 2.4 3.2 0.178 0.297750 0.143737 0.454131 1.199537 10.426173 - 114 1 3 4 1 8 0.380295 105.695 1.1 1.5 0.083 0.297730 0.143754 0.454187 1.199455 10.425989 - 115 1 7 0 1 4 0.379744 106.464 2.2 2.5 0.169 0.296314 0.145042 0.458331 1.193412 5.206840 - 116 1 2 2 5 8 0.379361 107.235 148.3 154.6 1.227 0.295047 0.146364 0.462391 1.187464 10.404130 - 117 1 5 1 4 8 0.379245 107.590 54.9 59.6 0.641 0.294519 0.146983 0.464221 1.184767 10.400679 - 118 1 4 3 3 8 0.379146 108.131 22.0 19.8 0.376 0.293783 0.147937 0.466959 1.180705 10.396562 - 119 1 6 2 2 8 0.379132 108.491 117.8 118.5 1.226 0.293341 0.148583 0.468750 1.178026 10.394583 - 120 1 6 1 3 8 0.379133 108.520 1.0 1.0 0.011 0.293307 0.148635 0.468893 1.177811 10.394449 + 61 1 3 3 1 8 0.445200 80.286 8.7 8.3 0.132 0.382606 0.113571 0.319268 1.482864 12.589404 + 62 1 3 0 4 4 0.444927 80.370 34.9 33.3 0.574 0.382289 0.113641 0.319626 1.481583 6.287700 + 63 1 5 1 2 8 0.441795 81.331 64.7 66.2 0.770 0.378642 0.114456 0.323802 1.467068 12.418602 + 64 1 0 2 4 4 0.440734 81.657 55.6 56.2 0.719 0.377402 0.114737 0.325242 1.462223 6.183522 + 65 1 1 2 4 8 0.435979 83.127 265.0 256.0 1.542 0.371824 0.116032 0.331854 1.440956 12.145490 + 66 1 3 1 4 8 0.433175 83.999 4.9 5.1 0.168 0.368514 0.116824 0.335881 1.428730 12.021778 + 67 1 0 3 3 4 0.431522 84.516 121.0 110.9 1.035 0.366555 0.117302 0.338304 1.421623 5.975564 + 68 1 6 0 0 2 0.429553 85.134 45.5 46.2 0.594 0.364214 0.117882 0.341237 1.413251 2.967285 + 69 1 5 2 1 8 0.427896 85.657 98.2 98.5 0.687 0.362237 0.118379 0.343748 1.406278 11.801903 + 70 1 1 3 3 8 0.426885 85.978 166.5 159.5 0.974 0.361027 0.118687 0.345300 1.402055 11.761652 + 71 1 3 3 2 8 0.424245 86.819 187.9 181.5 1.209 0.357857 0.119508 0.349423 1.391139 11.659300 + 72 1 6 0 1 4 0.422740 87.302 0.5 0.5 0.013 0.356041 0.119988 0.351823 1.384979 5.801324 + 73 1 2 2 4 8 0.422087 87.512 2.3 2.3 0.065 0.355251 0.120198 0.352875 1.382322 11.578463 + 74 1 1 0 5 4 0.419885 88.226 160.2 159.1 0.604 0.352580 0.120921 0.356477 1.373417 5.749272 + 75 1 4 3 0 4 0.419456 88.366 406.5 408.6 1.208 0.352057 0.121065 0.357189 1.371691 5.741627 + 76 1 5 0 3 4 0.418796 88.581 38.4 39.1 0.128 0.351252 0.121287 0.358291 1.369040 5.729957 + 77 1 6 1 0 4 0.418326 88.735 218.5 224.4 0.966 0.350678 0.121446 0.359080 1.367159 5.721725 + 78 1 4 2 3 8 0.414946 89.853 39.2 37.5 0.327 0.346530 0.122622 0.364877 1.353721 11.328249 + 79 1 0 4 0 2 0.413830 90.227 484.9 464.9 1.434 0.345150 0.123024 0.366843 1.349314 2.822855 + 80 1 2 3 3 8 0.413463 90.351 0.4 0.4 0.001 0.344696 0.123157 0.367494 1.347870 11.279455 + 81 1 0 1 5 4 0.413421 90.365 136.2 131.3 0.430 0.344645 0.123172 0.367567 1.347706 5.639052 + 82 1 4 3 1 8 0.412936 90.528 0.3 0.3 0.001 0.344043 0.123349 0.368435 1.345796 11.262368 + 83 1 4 0 4 4 0.412692 90.611 5.9 5.8 0.027 0.343740 0.123439 0.368872 1.344838 5.627257 + 84 1 6 1 1 8 0.411846 90.898 256.7 271.2 1.288 0.342688 0.123753 0.370400 1.341515 11.227448 + 85 1 1 1 5 8 0.409159 91.822 0.1 0.1 0.003 0.339325 0.124778 0.375362 1.331000 11.143704 + 86 1 5 2 2 8 0.408216 92.150 3.2 4.1 0.045 0.338138 0.125149 0.377144 1.327321 11.115115 + 87 1 5 1 3 8 0.408138 92.177 59.3 76.7 0.818 0.338039 0.125180 0.377293 1.327015 11.112750 + 88 1 2 0 5 4 0.406946 92.597 20.0 25.9 0.495 0.336531 0.125659 0.379583 1.322366 5.538599 + 89 1 6 0 2 4 0.403614 93.793 52.2 50.8 0.680 0.332274 0.127054 0.386195 1.309368 5.490557 + 90 1 1 4 1 8 0.403462 93.849 7.9 7.7 0.096 0.332077 0.127120 0.386506 1.308770 10.976815 + 91 1 4 1 4 8 0.402482 94.210 38.4 37.0 0.440 0.330812 0.127550 0.388520 1.304939 10.949533 + 92 1 3 2 4 8 0.400900 94.801 486.2 487.0 1.824 0.328754 0.128264 0.391844 1.298727 10.906284 + 93 1 2 4 0 4 0.397629 96.065 2.8 2.7 0.024 0.324439 0.129829 0.399017 1.285770 5.410070 + 94 1 2 1 5 8 0.397281 96.203 202.0 203.7 1.340 0.323974 0.130003 0.399807 1.284378 10.811233 + 95 1 4 3 2 8 0.395233 97.034 0.0 0.0 0.000 0.321214 0.131066 0.404577 1.276109 10.759718 + 96 1 6 1 2 8 0.394340 97.406 0.0 0.0 0.000 0.319997 0.131551 0.406725 1.272458 10.737778 + 97 1 3 3 3 8 0.393752 97.656 252.7 260.0 1.497 0.319188 0.131878 0.408168 1.270030 10.723465 + 98 1 2 4 1 8 0.392395 98.245 6.3 7.9 0.216 0.317307 0.132659 0.411575 1.264369 10.690989 + 99 1 0 4 2 4 0.390908 98.914 38.3 43.4 0.702 0.315212 0.133562 0.415460 1.258033 5.328084 + 100 1 6 2 0 4 0.389520 99.565 136.6 135.5 1.068 0.313221 0.134458 0.419251 1.251963 5.312194 + 101 1 3 0 5 4 0.388775 99.928 17.5 17.0 0.280 0.312135 0.134964 0.421362 1.248627 5.303807 + 102 1 1 4 2 8 0.387854 100.391 49.5 46.3 0.751 0.310773 0.135617 0.424057 1.244412 10.587126 + 103 1 1 3 4 8 0.386349 101.190 65.6 69.6 0.900 0.308493 0.136765 0.428700 1.237253 10.554235 + 104 1 6 2 1 8 0.385333 101.766 9.7 10.4 0.310 0.306908 0.137609 0.432037 1.232181 10.532443 + 105 1 1 2 5 8 0.383803 102.711 60.0 61.2 0.442 0.304423 0.139023 0.437482 1.224018 10.500150 + 106 1 5 2 3 8 0.383260 103.076 839.2 849.9 2.332 0.303505 0.139579 0.439572 1.220916 10.488819 + 107 1 3 1 5 8 0.382527 103.601 79.6 81.9 0.610 0.302225 0.140391 0.442565 1.216498 10.473612 + 108 1 5 3 1 8 0.382305 103.770 5.8 5.7 0.063 0.301825 0.140654 0.443521 1.215092 10.469010 + 109 1 5 0 4 4 0.382196 103.854 17.6 16.8 0.245 0.301626 0.140787 0.444002 1.214387 5.233372 + 110 1 6 0 3 4 0.381126 104.767 12.6 12.6 0.241 0.299579 0.142237 0.449121 1.206900 5.222273 + 111 1 2 4 2 8 0.381016 104.870 33.0 33.3 0.548 0.299357 0.142404 0.449697 1.206059 10.442270 + 112 1 4 2 4 8 0.380719 105.168 18.3 18.7 0.473 0.298734 0.142888 0.451346 1.203657 10.436017 + 113 1 2 3 4 8 0.380256 105.684 2.4 3.2 0.177 0.297702 0.143735 0.454175 1.199538 10.426176 + 114 1 3 4 1 8 0.380248 105.694 1.1 1.5 0.083 0.297682 0.143752 0.454232 1.199456 10.425990 + 115 1 7 0 1 4 0.379694 106.464 2.2 2.5 0.169 0.296264 0.145040 0.458379 1.193412 5.206841 + 116 1 2 2 5 8 0.379308 107.235 148.4 154.7 1.227 0.294994 0.146362 0.462442 1.187465 10.404131 + 117 1 5 1 4 8 0.379191 107.590 54.9 59.7 0.641 0.294464 0.146981 0.464274 1.184768 10.400680 + 118 1 4 3 3 8 0.379089 108.130 22.0 19.8 0.376 0.293726 0.147935 0.467014 1.180705 10.396563 + 119 1 6 2 2 8 0.379075 108.491 117.8 118.5 1.226 0.293283 0.148581 0.468807 1.178026 10.394583 + 120 1 6 1 3 8 0.379075 108.520 1.0 1.0 0.011 0.293249 0.148633 0.468950 1.177812 10.394451 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 121 1 7 1 1 8 0.379724 110.252 23.6 23.8 0.299 0.291780 0.151842 0.477047 1.165266 10.393757 - 122 1 4 0 5 4 0.379908 110.510 252.4 262.4 1.512 0.291641 0.152333 0.478187 1.163449 5.197436 - 123 1 5 3 2 8 0.379950 110.564 2.5 2.5 0.015 0.291615 0.152438 0.478426 1.163066 10.395148 - 124 1 0 0 6 2 0.380357 111.027 72.8 70.9 0.776 0.291437 0.153333 0.480420 1.159828 2.599518 - 125 1 1 4 3 8 0.381057 111.660 95.0 93.2 1.013 0.291326 0.154578 0.483034 1.155464 10.403737 - 126 1 3 4 2 8 0.382361 112.566 244.0 232.6 1.458 0.291450 0.156404 0.486537 1.149331 10.415224 - 127 1 1 0 6 4 0.382411 112.596 6.1 5.8 0.037 0.291460 0.156466 0.486649 1.149128 5.207838 - 128 1 7 0 2 4 0.383832 113.368 219.6 235.6 1.499 0.291854 0.158068 0.489387 1.144011 5.214377 - 129 1 3 3 4 8 0.383934 113.418 2.1 2.2 0.015 0.291888 0.158173 0.489556 1.143683 10.429700 - 130 1 4 4 0 4 0.385809 114.250 34.7 29.5 0.777 0.292637 0.159944 0.492220 1.138290 5.223639 - 131 1 4 1 5 8 0.386186 114.401 0.7 0.7 0.022 0.292808 0.160270 0.492672 1.137324 10.450832 - 132 1 3 2 5 8 0.387948 115.050 45.4 43.5 0.982 0.293674 0.161694 0.494505 1.133205 10.467455 - 133 1 2 4 3 8 0.392524 116.446 53.0 56.2 0.442 0.296279 0.164863 0.497800 1.124566 10.510497 - 134 1 1 1 6 8 0.392909 116.550 0.6 0.6 0.003 0.296515 0.165105 0.498008 1.123936 10.514097 - 135 1 4 4 1 8 0.393266 116.645 329.3 331.2 1.745 0.296737 0.165326 0.498194 1.123361 10.517443 - 136 1 7 1 2 8 0.396083 117.348 118.3 127.7 1.189 0.298535 0.166989 0.499431 1.119147 10.543668 - 137 1 2 0 6 4 0.396385 117.419 5.0 5.4 0.057 0.298733 0.167160 0.499543 1.118723 5.273238 - 138 1 6 3 0 4 0.402270 118.680 153.9 151.3 1.411 0.302752 0.170252 0.501095 1.111359 5.300307 - 139 1 5 2 4 8 0.405936 119.370 90.8 94.6 1.129 0.305375 0.172003 0.501597 1.107424 10.633943 - 140 1 6 2 3 8 0.411954 120.390 33.4 34.8 0.394 0.309823 0.174668 0.501881 1.101737 10.688037 - 141 1 0 3 5 4 0.412994 120.554 142.6 144.6 1.272 0.310607 0.175106 0.501875 1.100834 5.348660 - 142 1 6 3 1 8 0.417104 121.175 32.3 31.8 0.404 0.313740 0.176788 0.501726 1.097452 10.733808 - 143 1 6 0 4 4 0.417767 121.272 0.5 0.5 0.005 0.314250 0.177052 0.501684 1.096933 5.369834 - 144 1 2 1 6 8 0.419722 121.550 263.6 273.4 1.700 0.315762 0.177821 0.501538 1.095439 10.756909 - 145 1 1 3 5 8 0.424983 122.261 16.2 16.2 0.139 0.319878 0.179817 0.500979 1.091673 10.803017 - 146 1 7 2 1 8 0.425311 122.303 119.5 120.1 0.977 0.320137 0.179938 0.500937 1.091449 10.805882 - 147 1 5 3 3 8 0.428290 122.682 138.8 142.4 1.304 0.322498 0.181026 0.500525 1.089471 10.831816 - 148 1 4 4 2 8 0.441152 124.173 10.4 8.7 0.394 0.332868 0.185456 0.498193 1.081869 10.942606 - 149 1 3 4 3 8 0.448323 124.922 226.4 200.0 1.550 0.338752 0.187778 0.496609 1.078157 11.003699 - 150 1 4 3 4 8 0.450370 125.127 22.1 20.4 0.160 0.340442 0.188425 0.496129 1.077155 11.021055 - 151 1 5 0 5 4 0.453064 125.392 65.1 64.3 0.592 0.342672 0.189266 0.495482 1.075870 5.521926 - 152 1 6 1 4 8 0.455028 125.580 8.2 8.2 0.076 0.344304 0.189872 0.495000 1.074956 11.060445 - 153 1 7 0 3 4 0.457660 125.829 96.3 96.9 0.859 0.346495 0.190677 0.494341 1.073762 5.541320 - 154 1 3 0 6 4 0.459367 125.987 45.9 45.5 0.506 0.347919 0.191194 0.493907 1.073005 5.548504 - 155 1 4 2 5 8 0.470448 126.967 246.0 260.2 1.775 0.357221 0.194464 0.490976 1.068387 11.189867 - 156 1 0 5 1 4 0.474816 127.333 43.5 40.7 0.314 0.360913 0.195717 0.489779 1.066694 5.613154 - 157 1 0 4 4 4 0.476078 127.437 19.1 16.9 0.139 0.361981 0.196075 0.489429 1.066216 5.618409 - 158 1 0 2 6 4 0.477779 127.575 0.3 0.3 0.002 0.363423 0.196556 0.488956 1.065581 5.625486 - 159 1 2 3 5 8 0.477990 127.592 142.3 118.3 1.173 0.363601 0.196616 0.488898 1.065503 11.252721 - 160 1 8 0 0 2 0.494036 128.828 239.1 248.5 1.765 0.377280 0.201034 0.484342 1.059938 2.846426 - 161 1 6 3 2 8 0.497991 129.116 0.1 0.1 0.001 0.380670 0.202094 0.483202 1.058669 11.418356 - 162 1 1 5 1 8 0.498995 129.188 8.7 8.9 0.064 0.381532 0.202362 0.482912 1.058352 11.426636 - 163 1 1 4 4 8 0.500487 129.294 4.0 4.1 0.029 0.382813 0.202758 0.482481 1.057886 11.438941 - 164 1 1 2 6 8 0.502498 129.437 202.3 202.9 1.455 0.384541 0.203290 0.481899 1.057266 11.455513 - 165 1 5 1 5 8 0.509712 129.934 29.4 28.1 0.290 0.390753 0.205179 0.479809 1.055111 11.514876 - 166 1 7 2 2 8 0.516145 130.364 177.8 179.5 1.165 0.396307 0.206840 0.477943 1.053276 11.567723 - 167 1 7 1 3 8 0.516695 130.400 123.4 124.6 0.824 0.396782 0.206981 0.477784 1.053123 11.572231 - 168 1 3 1 6 8 0.519283 130.568 24.2 23.9 0.218 0.399021 0.207642 0.477034 1.052409 11.593469 - 169 1 8 0 1 4 0.536836 131.662 35.4 31.8 0.587 0.414253 0.212049 0.471976 1.047853 5.868618 - 170 1 2 5 0 4 0.544196 132.097 185.8 174.6 1.983 0.420662 0.213860 0.469878 1.046078 5.898703 - 171 1 5 4 1 8 0.553506 132.630 1.3 1.2 0.055 0.428786 0.216123 0.467248 1.043934 11.873456 - 172 1 8 1 0 4 0.571523 133.609 1.0 1.0 0.095 0.444551 0.220428 0.462251 1.040071 6.010236 - 173 1 2 5 1 8 0.600899 135.083 228.5 219.8 1.974 0.470358 0.227268 0.454404 1.034456 12.260019 - 174 1 2 4 4 8 0.603349 135.200 0.0 0.0 0.000 0.472514 0.227830 0.453768 1.034021 12.279995 - 175 1 2 2 6 8 0.606651 135.356 142.6 134.0 1.310 0.475423 0.228585 0.452915 1.033441 12.306930 - 176 1 8 1 1 8 0.635913 136.676 6.4 7.6 0.247 0.501239 0.235198 0.445585 1.028646 12.545689 - 177 1 3 3 5 8 0.655188 137.489 332.8 334.1 2.527 0.518282 0.239482 0.440981 1.025781 12.703153 - 178 1 1 5 2 8 0.672051 138.168 42.3 39.6 0.461 0.533212 0.243191 0.437098 1.023440 12.841079 - 179 1 4 4 3 8 0.683853 138.627 245.7 248.5 2.646 0.543671 0.245767 0.434459 1.021884 12.937714 - 180 1 4 0 6 4 0.720018 139.957 0.1 0.2 0.011 0.575760 0.253578 0.426761 1.017494 6.617210 + 121 1 7 1 1 8 0.379660 110.252 23.6 23.8 0.299 0.291714 0.151841 0.477112 1.165266 10.393755 + 122 1 4 0 5 4 0.379842 110.510 252.5 262.5 1.512 0.291575 0.152331 0.478254 1.163449 5.197435 + 123 1 5 3 2 8 0.379884 110.564 2.5 2.5 0.015 0.291548 0.152436 0.478493 1.163067 10.395146 + 124 1 0 0 6 2 0.380289 111.027 72.9 70.9 0.776 0.291368 0.153331 0.480489 1.159829 2.599518 + 125 1 1 4 3 8 0.380986 111.660 95.0 93.2 1.013 0.291254 0.154576 0.483106 1.155465 10.403735 + 126 1 3 4 2 8 0.382287 112.566 244.1 232.6 1.458 0.291373 0.156402 0.486614 1.149332 10.415222 + 127 1 1 0 6 4 0.382337 112.596 6.1 5.8 0.037 0.291383 0.156464 0.486726 1.149129 5.207837 + 128 1 7 0 2 4 0.383754 113.368 219.7 235.7 1.499 0.291774 0.158066 0.489468 1.144011 5.214376 + 129 1 3 3 4 8 0.383855 113.418 2.1 2.2 0.015 0.291808 0.158170 0.489637 1.143684 10.429698 + 130 1 4 4 0 4 0.385726 114.250 34.7 29.6 0.777 0.292552 0.159942 0.492305 1.138291 5.223638 + 131 1 4 1 5 8 0.386102 114.400 0.7 0.7 0.022 0.292723 0.160268 0.492758 1.137325 10.450829 + 132 1 3 2 5 8 0.387861 115.050 45.4 43.5 0.982 0.293585 0.161692 0.494595 1.133206 10.467450 + 133 1 2 4 3 8 0.392430 116.446 53.0 56.2 0.442 0.296183 0.164861 0.497897 1.124567 10.510490 + 134 1 1 1 6 8 0.392814 116.550 0.6 0.6 0.003 0.296418 0.165102 0.498106 1.123937 10.514092 + 135 1 4 4 1 8 0.393172 116.645 329.4 331.3 1.746 0.296639 0.165324 0.498292 1.123362 10.517439 + 136 1 7 1 2 8 0.395984 117.348 118.3 127.7 1.189 0.298434 0.166987 0.499533 1.119147 10.543666 + 137 1 2 0 6 4 0.396286 117.419 5.0 5.4 0.057 0.298632 0.167158 0.499645 1.118724 5.273235 + 138 1 6 3 0 4 0.402164 118.680 153.9 151.3 1.411 0.302643 0.170250 0.501202 1.111360 5.300305 + 139 1 5 2 4 8 0.405827 119.370 90.9 94.6 1.130 0.305262 0.172001 0.501707 1.107425 10.633936 + 140 1 6 2 3 8 0.411839 120.389 33.4 34.8 0.394 0.309705 0.174665 0.501996 1.101738 10.688029 + 141 1 0 3 5 4 0.412878 120.554 142.6 144.6 1.272 0.310487 0.175104 0.501991 1.100835 5.348655 + 142 1 6 3 1 8 0.416985 121.175 32.3 31.8 0.404 0.313617 0.176786 0.501844 1.097453 10.733801 + 143 1 6 0 4 4 0.417647 121.272 0.5 0.5 0.005 0.314127 0.177050 0.501803 1.096933 5.369831 + 144 1 2 1 6 8 0.419601 121.550 263.7 273.5 1.700 0.315637 0.177818 0.501657 1.095439 10.756900 + 145 1 1 3 5 8 0.424857 122.261 16.2 16.2 0.139 0.319749 0.179814 0.501101 1.091673 10.803007 + 146 1 7 2 1 8 0.425186 122.303 119.5 120.2 0.977 0.320008 0.179936 0.501059 1.091449 10.805876 + 147 1 5 3 3 8 0.428162 122.682 138.9 142.5 1.304 0.322366 0.181023 0.500648 1.089471 10.831806 + 148 1 4 4 2 8 0.441015 124.173 10.4 8.8 0.394 0.332728 0.185454 0.498320 1.081870 10.942592 + 149 1 3 4 3 8 0.448182 124.922 226.4 199.9 1.550 0.338607 0.187775 0.496738 1.078158 11.003684 + 150 1 4 3 4 8 0.450228 125.127 22.1 20.4 0.160 0.340296 0.188422 0.496259 1.077155 11.021043 + 151 1 5 0 5 4 0.452920 125.391 65.1 64.4 0.592 0.342525 0.189263 0.495612 1.075870 5.521920 + 152 1 6 1 4 8 0.454884 125.580 8.2 8.2 0.076 0.344155 0.189870 0.495130 1.074957 11.060433 + 153 1 7 0 3 4 0.457515 125.829 96.3 96.9 0.859 0.346345 0.190674 0.494471 1.073762 5.541316 + 154 1 3 0 6 4 0.459220 125.987 46.0 45.5 0.506 0.347768 0.191191 0.494037 1.073005 5.548496 + 155 1 4 2 5 8 0.470295 126.967 246.1 260.2 1.775 0.357065 0.194461 0.491108 1.068388 11.189852 + 156 1 0 5 1 4 0.474661 127.333 43.5 40.7 0.314 0.360754 0.195714 0.489911 1.066694 5.613143 + 157 1 0 4 4 4 0.475922 127.437 19.1 16.9 0.139 0.361821 0.196072 0.489562 1.066217 5.618396 + 158 1 0 2 6 4 0.477623 127.575 0.3 0.3 0.002 0.363262 0.196554 0.489089 1.065582 5.625475 + 159 1 2 3 5 8 0.477833 127.592 142.4 118.4 1.173 0.363441 0.196613 0.489030 1.065504 11.252703 + 160 1 8 0 0 2 0.493874 128.828 239.1 248.5 1.765 0.377114 0.201031 0.484475 1.059938 2.846424 + 161 1 6 3 2 8 0.497827 129.116 0.1 0.1 0.001 0.380502 0.202091 0.483335 1.058669 11.418343 + 162 1 1 5 1 8 0.498829 129.188 8.7 9.0 0.064 0.381362 0.202359 0.483045 1.058353 11.426613 + 163 1 1 4 4 8 0.500321 129.294 4.0 4.1 0.029 0.382642 0.202755 0.482614 1.057887 11.438915 + 164 1 1 2 6 8 0.502331 129.436 202.4 202.9 1.455 0.384370 0.203287 0.482032 1.057267 11.455489 + 165 1 5 1 5 8 0.509543 129.934 29.4 28.1 0.290 0.390579 0.205176 0.479941 1.055112 11.514857 + 166 1 7 2 2 8 0.515974 130.363 177.8 179.5 1.165 0.396131 0.206837 0.478075 1.053277 11.567709 + 167 1 7 1 3 8 0.516523 130.400 123.4 124.6 0.824 0.396606 0.206978 0.477916 1.053124 11.572218 + 168 1 3 1 6 8 0.519109 130.568 24.2 23.9 0.218 0.398843 0.207639 0.477166 1.052409 11.593443 + 169 1 8 0 1 4 0.536658 131.662 35.4 31.8 0.587 0.414070 0.212046 0.472107 1.047853 5.868612 + 170 1 2 5 0 4 0.544013 132.097 185.9 174.6 1.983 0.420476 0.213856 0.470009 1.046079 5.898689 + 171 1 5 4 1 8 0.553321 132.630 1.3 1.2 0.055 0.428597 0.216120 0.467378 1.043935 11.873430 + 172 1 8 1 0 4 0.571333 133.609 1.0 1.0 0.095 0.444357 0.220425 0.462379 1.040072 6.010229 + 173 1 2 5 1 8 0.600698 135.083 228.6 219.8 1.974 0.470153 0.227264 0.454531 1.034457 12.259982 + 174 1 2 4 4 8 0.603147 135.200 0.0 0.0 0.000 0.472309 0.227826 0.453895 1.034021 12.279957 + 175 1 2 2 6 8 0.606449 135.356 142.6 134.0 1.310 0.475216 0.228582 0.453041 1.033442 12.306891 + 176 1 8 1 1 8 0.635704 136.676 6.4 7.6 0.246 0.501027 0.235194 0.445707 1.028646 12.545670 + 177 1 3 3 5 8 0.654971 137.489 333.0 334.2 2.527 0.518062 0.239478 0.441103 1.025782 12.703104 + 178 1 1 5 2 8 0.671829 138.168 42.3 39.6 0.461 0.532987 0.243187 0.437218 1.023441 12.841020 + 179 1 4 4 3 8 0.683630 138.626 245.8 248.5 2.646 0.543444 0.245763 0.434578 1.021885 12.937663 + 180 1 4 0 6 4 0.719786 139.956 0.1 0.2 0.011 0.575525 0.253574 0.426876 1.017495 6.617184 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 181 1 6 2 4 8 0.731645 140.362 13.9 18.1 0.806 0.586088 0.256065 0.424405 1.016191 13.330017 - 182 1 8 0 2 4 0.752819 141.075 45.7 52.5 1.629 0.604907 0.260569 0.420258 1.013937 6.752182 - 183 1 5 4 2 8 0.789210 142.231 57.7 59.2 1.973 0.637280 0.268243 0.413536 1.010385 13.804849 - 184 1 5 3 4 8 0.833401 143.532 0.6 0.8 0.074 0.676630 0.277469 0.406007 1.006541 14.171194 - 185 1 6 3 3 8 0.889624 145.047 28.4 28.6 0.576 0.726739 0.289090 0.397326 1.002266 14.639549 - 186 1 2 5 2 8 0.896496 145.222 147.7 147.1 2.387 0.732866 0.290503 0.396327 1.001784 14.696963 - 187 1 4 1 6 8 0.924827 145.925 5.3 4.9 0.066 0.758132 0.296314 0.392344 0.999881 14.934063 - 188 1 5 2 5 8 0.932684 146.114 137.8 128.7 1.570 0.765140 0.297921 0.391277 0.999377 14.999914 - 189 1 3 5 1 8 0.955042 146.641 80.2 77.3 0.726 0.785085 0.302487 0.388321 0.997990 15.187592 - 190 1 7 2 3 8 0.960094 146.758 90.5 88.4 0.824 0.789594 0.303518 0.387669 0.997686 15.230061 - 191 1 3 4 4 8 0.961557 146.791 16.6 16.2 0.152 0.790899 0.303816 0.387481 0.997599 15.242365 - 192 1 3 2 6 8 0.970389 146.992 190.6 191.7 1.965 0.798779 0.305615 0.386360 0.997079 15.316642 - 193 1 8 1 2 8 0.980348 147.216 6.6 6.7 0.084 0.807666 0.307642 0.385116 0.996505 15.400453 - 194 1 7 3 1 8 1.016942 148.010 13.4 13.9 0.326 0.840324 0.315073 0.380729 0.994501 15.709092 - 195 1 7 0 4 4 1.024355 148.166 41.4 43.4 1.073 0.846941 0.316575 0.379874 0.994114 7.885858 - 196 1 6 0 5 4 1.074665 149.182 79.4 87.2 2.396 0.891853 0.326748 0.374347 0.991646 8.098879 - 197 1 1 0 7 4 1.176093 151.035 0.1 0.1 0.004 0.982421 0.347155 0.364502 0.987375 8.530750 - 198 1 8 2 0 4 1.197733 151.400 146.4 175.8 5.058 1.001748 0.351495 0.362597 0.986568 8.623289 - 199 1 0 5 3 4 1.469282 155.286 11.8 12.4 0.605 1.244302 0.405689 0.343139 0.978673 9.794182 + 181 1 6 2 4 8 0.731411 140.362 13.9 18.1 0.806 0.585851 0.256061 0.424519 1.016191 13.329968 + 182 1 8 0 2 4 0.752581 141.075 45.7 52.5 1.629 0.604666 0.260565 0.420370 1.013937 6.752168 + 183 1 5 4 2 8 0.788961 142.231 57.8 59.2 1.973 0.637028 0.268239 0.413645 1.010385 13.804792 + 184 1 5 3 4 8 0.833142 143.532 0.6 0.8 0.074 0.676369 0.277464 0.406113 1.006542 14.171126 + 185 1 6 3 3 8 0.889352 145.046 28.4 28.6 0.576 0.726465 0.289084 0.397428 1.002266 14.639476 + 186 1 2 5 2 8 0.896220 145.222 147.8 147.0 2.387 0.732588 0.290497 0.396429 1.001785 14.696862 + 187 1 4 1 6 8 0.924547 145.925 5.3 4.9 0.066 0.757850 0.296308 0.392444 0.999882 14.933975 + 188 1 5 2 5 8 0.932402 146.114 137.9 128.7 1.571 0.764856 0.297916 0.391376 0.999377 14.999837 + 189 1 3 5 1 8 0.954752 146.641 80.2 77.3 0.726 0.784794 0.302481 0.388419 0.997991 15.187480 + 190 1 7 2 3 8 0.959809 146.757 90.6 88.5 0.825 0.789306 0.303512 0.387766 0.997687 15.229978 + 191 1 3 4 4 8 0.961268 146.791 16.6 16.3 0.152 0.790608 0.303810 0.387579 0.997600 15.242263 + 192 1 3 2 6 8 0.970097 146.992 190.7 191.7 1.965 0.798485 0.305609 0.386457 0.997080 15.316525 + 193 1 8 1 2 8 0.980059 147.216 6.6 6.7 0.084 0.807374 0.307637 0.385212 0.996505 15.400385 + 194 1 7 3 1 8 1.016644 148.010 13.4 13.9 0.326 0.840024 0.315067 0.380823 0.994501 15.708997 + 195 1 7 0 4 4 1.024056 148.166 41.4 43.4 1.073 0.846640 0.316570 0.379967 0.994115 7.885820 + 196 1 6 0 5 4 1.074354 149.182 79.4 87.1 2.396 0.891540 0.326741 0.374438 0.991646 8.098824 + 197 1 1 0 7 4 1.175754 151.034 0.1 0.1 0.004 0.982082 0.347147 0.364589 0.987376 8.530663 + 198 1 8 2 0 4 1.197399 151.400 146.4 175.7 5.058 1.001412 0.351489 0.362682 0.986569 8.623239 + 199 1 0 5 3 4 1.468872 155.285 11.8 12.4 0.605 1.243893 0.405677 0.343217 0.978674 9.794004 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- - => Phase: 1 PbSO4 VARY xyz b BKG blue - => Bragg R-factor: 3.43 Vol: 318.484( 0.009) Fract(%): 100.00( 0.48) + => Phase: 1 PbSO4 + => Bragg R-factor: 3.43 Vol: 318.485( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 2.18 ATZ: 1213.030 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale_ph1_pat1 1.4639016 ( +/- 0.49738484E-02 ) - -> Parameter number 2 : Biso_O3_ph1 1.3016233 ( +/- 0.22567267E-01 ) - -> Parameter number 3 : Z_O3_ph1 0.80869013 ( +/- 0.14011281E-03 ) - -> Parameter number 4 : Biso_Pb_ph1 1.3907480 ( +/- 0.22781480E-01 ) - -> Parameter number 5 : Biso_S_ph1 0.39363277 ( +/- 0.41021049E-01 ) - -> Parameter number 6 : Biso_O1_ph1 1.9935330 ( +/- 0.32509070E-01 ) - -> Parameter number 7 : Biso_O2_ph1 1.4781082 ( +/- 0.30823825E-01 ) - -> Parameter number 8 : Zero_pat1 -0.84246397E-01( +/- 0.29805899E-02 ) - -> Parameter number 9 : Cell_A_ph1_pat1 8.4795036 ( +/- 0.13749472E-03 ) - -> Parameter number 10 : Cell_B_ph1_pat1 5.3972526 ( +/- 0.90879592E-04 ) - -> Parameter number 11 : Cell_C_ph1_pat1 6.9589686 ( +/- 0.11797108E-03 ) - -> Parameter number 12 : U-Cagl_ph1_pat1 0.15344714 ( +/- 0.29906402E-02 ) - -> Parameter number 13 : V-Cagl_ph1_pat1 -0.45316312 ( +/- 0.66747391E-02 ) - -> Parameter number 14 : W-Cagl_ph1_pat1 0.41943395 ( +/- 0.41351616E-02 ) - -> Parameter number 15 : Y-cos_ph1_pat1 0.86818576E-01( +/- 0.20435508E-02 ) - -> Parameter number 16 : Y_O3_ph1 0.27269918E-01( +/- 0.15118092E-03 ) - -> Parameter number 17 : X_Pb_ph1 0.18752088 ( +/- 0.89711015E-04 ) - -> Parameter number 18 : Z_Pb_ph1 0.16704999 ( +/- 0.14404213E-03 ) - -> Parameter number 19 : X_S_ph1 0.65489948E-01( +/- 0.27574351E-03 ) - -> Parameter number 20 : Z_S_ph1 0.68374079 ( +/- 0.36823202E-03 ) - -> Parameter number 21 : X_O1_ph1 0.90816021 ( +/- 0.18590408E-03 ) - -> Parameter number 22 : Z_O1_ph1 0.59544045 ( +/- 0.19418607E-03 ) - -> Parameter number 23 : X_O2_ph1 0.19355032 ( +/- 0.18173295E-03 ) - -> Parameter number 24 : Z_O2_ph1 0.54330033 ( +/- 0.22860026E-03 ) - -> Parameter number 25 : X_O3_ph1 0.81089795E-01( +/- 0.10834442E-03 ) - -> Parameter number 26 : Bck_0_pat1 209.99109 ( +/- 3.5304291 ) - -> Parameter number 27 : Bck_1_pat1 196.75732 ( +/- 2.5495307 ) - -> Parameter number 28 : Bck_2_pat1 195.71971 ( +/- 1.6341926 ) - -> Parameter number 29 : Bck_3_pat1 190.75024 ( +/- 1.1222788 ) - -> Parameter number 30 : Bck_4_pat1 208.27116 ( +/- 1.0980941 ) - -> Parameter number 31 : Bck_5_pat1 202.09029 ( +/- 0.58875495 ) - -> Parameter number 32 : Bck_6_pat1 245.48338 ( +/- 1.1214601 ) - -> Parameter number 33 : Bck_7_pat1 224.83482 ( +/- 1.7068248 ) - -> Parameter number 34 : Asym1_ph1_pat1 0.29462573 ( +/- 0.19805359E-01 ) - -> Parameter number 35 : Asym3_ph1_pat1 -0.10959826 ( +/- 0.45390025E-01 ) - -> Parameter number 36 : Asym2_ph1_pat1 0.22571618E-01( +/- 0.35135567E-02 ) - -> Parameter number 37 : Asym4_ph1_pat1 0.49517401E-01( +/- 0.83251493E-02 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 127459053 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -738,7 +651,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -747,7 +660,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.344 seconds + CPU Time: 0.359 seconds 0.006 minutes - => Run finished at: Date: 06/06/2026 Time: 20:44:32.993 + => Run finished at: Date: 09/06/2026 Time: 12:48:58.398 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.pcr index 057c6237b..a32e34251 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.pcr +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.pcr @@ -1,41 +1,41 @@ COMM PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) -! Current global Chi2 (Bragg contrib.) = 3.581 +! Current global Chi2 (Bragg contrib.) = 3.535 ! Files => DAT-file: pbso4.dat, PCR-file: pbso4 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 7 1 8 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 1 6 1 1 0 0 1 1 + 2 2 1 0 1 0 4 0 0 2 6 1 1 0 0 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.912000 1.912000 1.00000 70.000 30.0000 0.0000 0.0000 160.00 0.0000 0.0000 + 1.912000 1.912000 1.00000 70.000 30.000 0.0000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 500 0.05 0.20 0.20 0.20 0.20 10.0000 0.050000 155.4500 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 - 11.0000 209.9911 261.00 - 15.0000 196.7573 271.00 - 20.0000 195.7197 281.00 - 30.0000 190.7502 291.00 - 50.0000 208.2712 301.00 - 70.0000 202.0903 311.00 - 120.0000 245.4834 321.00 - 153.0000 224.8348 331.00 + 11.0000 209.9910 0.00 + 15.0000 196.7578 0.00 + 20.0000 195.7190 0.00 + 30.0000 190.7474 0.00 + 50.0000 208.2487 0.00 + 70.0000 202.0775 0.00 + 120.0000 245.4391 0.00 + 153.0000 224.8356 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 155.45 180.00 ! ! - 37 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 - -0.08425 81.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 + -0.08424 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.0000 !------------------------------------------------------------------------------- - PbSO4 VARY xyz b BKG blue +PbSO4 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 5 0 0 0.0 0.0 1.0 0 0 0 0 0 1213.030 0 7 1 @@ -53,28 +53,28 @@ O-2 ! P n m a <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Pb PB 0.18752 0.25000 0.16705 1.39075 0.50000 0 0 0 1 #color cyan - 171.00 0.00 181.00 41.00 0.00 -S S 0.06549 0.25000 0.68374 0.39363 0.50000 0 0 0 2 #radius 0.5 color green - 191.00 0.00 201.00 51.00 0.00 -O1 O 0.90816 0.25000 0.59544 1.99353 0.50000 0 0 0 3 #conn S O 0 2.2 - 211.00 0.00 221.00 61.00 0.00 -O2 O 0.19355 0.25000 0.54330 1.47811 0.50000 0 0 0 3 - 231.00 0.00 241.00 71.00 0.00 -O3 O 0.08109 0.02727 0.80869 1.30162 1.00000 0 0 0 3 - 251.00 161.00 31.00 21.00 0.00 +Pb PB 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 0 1 #color cyan + 0.00 0.00 0.00 0.00 0.00 +S S 0.06549 0.25000 0.68373 0.39270 0.50000 0 0 0 2 #radius 0.5 color green + 0.00 0.00 0.00 0.00 0.00 +O1 O 0.90816 0.25000 0.59544 1.99307 0.50000 0 0 0 3 #conn S O 0 2.2 + 0.00 0.00 0.00 0.00 0.00 +O2 O 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 0 3 + 0.00 0.00 0.00 0.00 0.00 +O3 O 0.08109 0.02727 0.80869 1.30007 1.00000 0 0 0 3 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model - 1.463902 0.00000 0.00000 0.00000 0.00000 0.00000 0 - 11.00000 0.000 0.000 0.000 0.000 0.000 + 1.463815 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model - 0.153447 -0.453163 0.419434 0.000000 0.086819 0.000000 0.000000 0 - 121.00 131.00 141.00 0.00 151.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 8.479504 5.397253 6.958969 90.000000 90.000000 90.000000 #box -0.25 1.25 -0.15 1.15 -0.15 1.15 - 91.00000 101.00000 111.00000 0.00000 0.00000 0.00000 + 0.153402 -0.453103 0.419409 0.000000 0.086818 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info + 8.479506 5.397256 6.958973 90.000000 90.000000 90.000000 #box -0.25 1.25 -0.15 1.15 -0.15 1.15 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L - 0.00000 0.00000 0.29463 0.02257 -0.10960 0.04952 0.00000 0.00000 - 0.00 0.00 341.00 361.00 351.00 371.00 0.00 0.00 + 0.00000 0.00000 0.29465 0.02261 -0.10961 0.04941 0.00000 0.00000 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 10.000 155.450 1 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.prf b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.prf index 1e0f2544c..979da8a7e 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.prf @@ -1,786 +1,3171 @@ - PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) CELL: 8.47950 5.39725 6.95897 90.0000 90.0000 90.0000 SPGR: P n m a TEMP: 0.00 -3111 1.0000 -0.0842 - 155.450 10.000 0.05000 8 0 - 1 2910 1.91200 1.91200 -0.08425 0.00000 0.00000 - 217 0 - 220.00 214.00 219.00 224.00 198.00 229.00 224.00 216.00 - 202.00 229.00 202.00 215.00 215.00 196.00 235.00 207.00 - 205.00 238.00 202.00 213.00 226.00 198.00 222.00 186.00 - 216.00 218.00 225.00 200.00 196.00 224.00 199.00 204.00 - 189.00 211.00 190.00 184.00 204.00 204.00 219.00 207.00 - 227.00 211.00 193.00 206.00 208.00 191.00 194.00 185.00 - 200.00 203.00 197.00 203.00 200.00 200.00 205.00 208.00 - 205.00 201.00 221.00 218.00 218.00 216.00 202.00 206.00 - 197.00 210.00 199.00 219.00 192.00 211.00 199.00 196.00 - 195.00 203.00 202.00 200.00 199.00 191.00 204.00 191.00 - 200.00 199.00 197.00 202.00 210.00 202.00 198.00 191.00 - 194.00 198.00 194.00 193.00 212.00 214.00 197.00 195.00 - 205.00 209.00 203.00 197.00 191.00 192.00 215.00 194.00 - 189.00 188.00 202.00 201.00 198.00 208.00 197.00 187.00 - 187.00 190.00 197.00 200.00 193.00 180.00 194.00 206.00 - 195.00 193.00 205.00 194.00 196.00 194.00 199.00 207.00 - 188.00 203.00 188.00 180.00 198.00 200.00 201.00 210.00 - 206.00 189.00 194.00 187.00 195.00 201.00 197.00 206.00 - 208.00 199.00 192.00 193.00 204.00 201.00 200.00 177.00 - 193.00 199.00 201.00 194.00 184.00 192.00 199.00 190.00 - 183.00 189.00 196.00 196.00 198.00 210.00 212.00 219.00 - 198.00 195.00 198.00 191.00 193.00 197.00 194.00 187.00 - 209.00 187.00 198.00 206.00 197.00 191.00 200.00 207.00 - 205.00 198.00 196.00 209.00 211.00 203.00 200.00 192.00 - 208.00 213.00 221.00 216.00 226.00 228.00 228.00 215.00 - 224.00 226.00 213.00 239.00 250.00 247.00 240.00 231.00 - 236.00 223.00 231.00 226.00 214.00 208.00 214.00 196.00 - 204.00 199.00 186.00 192.00 199.00 200.00 184.00 184.00 - 189.00 182.00 184.00 185.00 195.00 190.00 194.00 185.00 - 183.00 193.00 194.00 193.00 188.00 191.00 189.00 188.00 - 201.00 195.00 205.00 200.00 200.00 192.00 197.00 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226.00 218.00 218.00 214.00 205.00 200.00 193.00 195.00 - 196.00 195.00 207.00 215.00 207.00 218.00 218.00 220.00 - 220.00 229.00 236.00 254.00 264.00 280.00 289.00 289.00 - 303.00 302.00 297.00 281.00 278.00 280.00 265.00 258.00 - 243.00 240.00 232.00 231.00 233.00 246.00 248.00 249.00 - 256.00 272.00 289.00 311.00 340.00 363.00 393.00 440.00 - 474.00 482.00 492.00 508.00 494.00 475.00 439.00 413.00 - 368.00 331.00 299.00 286.00 262.00 241.00 238.00 252.00 - 267.00 276.00 278.00 300.00 325.00 336.00 359.00 405.00 - 458.00 501.00 564.00 640.00 719.00 783.00 837.00 851.00 - 866.00 828.00 763.00 697.00 634.00 541.00 465.00 391.00 - 351.00 301.00 284.00 260.00 248.00 257.00 242.00 246.00 - 263.00 271.00 281.00 302.00 309.00 335.00 342.00 345.00 - 356.00 351.00 341.00 334.00 321.00 286.00 268.00 256.00 - 238.00 229.00 218.00 223.00 216.00 203.00 203.00 194.00 - 205.00 196.00 193.00 206.00 201.00 201.00 201.00 200.00 - 194.00 196.00 203.00 195.00 196.00 211.00 216.00 207.00 - 215.00 221.00 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196.05 195.46 195.44 195.41 195.39 195.37 195.34 - 195.32 195.30 195.29 195.33 195.35 195.37 195.38 195.38 - 195.37 195.36 195.35 195.32 195.30 195.27 195.24 195.21 - 195.18 195.15 195.12 195.09 195.05 195.02 194.99 194.96 - 194.93 194.90 194.87 194.85 194.82 194.79 194.76 194.74 - 194.71 194.69 194.66 194.64 194.61 194.59 194.56 194.54 - 194.56 194.53 194.51 194.49 194.47 194.44 194.42 194.40 - 194.38 194.36 194.34 194.32 194.30 194.28 194.26 194.24 - 194.22 194.20 194.19 194.17 194.15 194.14 194.13 194.13 - 194.12 194.12 194.12 194.11 194.12 194.12 194.13 194.15 - 194.18 194.23 194.29 194.39 194.54 194.77 195.12 195.65 - 196.40 197.42 198.77 200.45 202.42 204.62 206.92 209.17 - 211.19 212.83 213.90 214.29 213.91 212.75 210.90 208.55 - 205.92 203.26 200.77 198.62 196.89 195.58 194.67 194.08 - 193.72 193.51 193.41 193.35 193.33 193.32 193.31 193.31 - 193.31 193.31 193.31 193.31 193.31 193.31 193.31 193.30 - 193.30 193.30 193.30 193.30 193.31 193.31 193.32 193.34 - 193.36 193.39 193.43 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209.04 208.97 208.91 208.86 208.81 - 208.78 208.75 208.73 208.71 208.71 208.71 208.72 208.73 - 208.76 208.80 208.84 208.90 208.97 209.06 209.17 209.30 - 209.46 209.65 209.89 210.21 210.64 211.25 212.15 213.47 - 215.38 218.00 221.48 225.79 230.79 236.16 241.46 246.21 - 249.99 252.69 254.75 257.43 262.75 273.23 291.43 319.49 - 358.44 407.49 463.66 521.76 574.83 615.04 634.86 629.32 - 598.51 548.33 487.94 426.33 370.22 323.45 287.28 261.03 - 242.99 231.14 223.63 219.01 216.21 214.54 213.52 212.88 - 212.45 212.14 211.89 211.69 211.54 211.44 211.37 211.37 - 211.43 211.57 211.81 212.21 212.85 213.86 215.50 218.11 - 222.24 228.47 237.41 249.32 264.18 281.34 299.44 316.59 - 330.48 338.82 340.01 333.84 321.76 306.44 290.88 277.91 - 269.93 268.77 275.89 292.21 318.00 352.44 393.53 437.84 - 480.93 517.62 542.73 552.66 547.06 528.80 502.00 470.15 - 435.46 399.91 365.80 335.71 312.06 296.38 289.36 290.74 - 299.24 312.65 327.99 341.95 351.13 352.78 345.65 330.79 - 311.03 289.63 269.45 252.12 238.39 228.21 221.06 216.26 - 213.15 211.16 209.91 209.10 208.56 208.18 207.90 207.67 - 207.48 207.33 207.25 207.26 207.38 207.68 208.17 208.91 - 209.89 211.06 212.32 213.53 214.53 215.19 215.44 215.38 - 215.28 215.44 216.08 217.28 218.98 220.92 222.73 223.97 - 224.27 223.43 221.57 219.07 216.37 213.83 211.68 210.00 - 208.78 207.84 207.29 206.96 206.76 206.67 206.65 206.69 - 206.76 206.88 207.03 207.23 207.51 207.89 208.45 209.25 - 210.38 211.95 214.04 216.71 219.88 223.49 227.22 230.85 - 233.98 236.38 238.03 239.13 240.18 242.02 245.75 252.37 - 262.37 275.45 290.42 305.25 317.41 324.25 323.79 315.71 - 301.72 284.75 267.62 252.31 239.84 230.46 223.91 219.58 - 216.91 215.38 214.59 214.27 214.23 214.35 214.61 214.97 - 215.39 215.90 216.49 217.18 217.99 218.95 220.08 221.42 - 223.05 225.05 227.50 230.62 234.76 240.60 249.34 263.05 - 284.92 319.35 371.43 445.73 544.63 666.22 803.24 943.13 -1069.40 1164.24 1213.02 1211.52 1169.38 1103.53 1027.65 947.72 - 863.03 771.45 674.72 579.11 491.69 417.43 358.44 314.33 - 283.10 261.97 248.25 239.48 233.95 230.44 228.16 226.67 - 225.71 225.24 225.27 225.91 227.14 228.93 231.14 233.45 - 235.46 236.69 236.77 235.52 233.19 230.29 227.34 224.72 - 222.67 221.25 220.47 220.36 220.98 222.56 225.51 230.42 - 237.94 248.60 262.48 278.94 296.46 312.74 324.96 330.39 - 327.38 316.52 300.53 282.90 266.17 252.05 241.18 233.41 - 228.28 225.15 223.45 222.74 222.72 223.24 224.31 226.11 - 228.96 233.40 240.06 249.38 261.62 276.42 292.70 308.70 - 322.32 331.56 335.67 336.35 338.15 347.51 371.30 415.49 - 483.52 574.44 681.39 791.61 887.31 948.63 958.90 912.97 - 822.38 709.19 594.81 493.93 413.95 356.52 319.74 299.90 - 292.78 294.22 300.26 307.25 311.98 312.07 306.54 296.24 - 283.31 270.10 258.32 248.88 242.07 237.82 236.01 236.64 - 240.00 246.62 257.07 271.67 290.08 311.14 332.81 352.47 - 367.47 375.99 378.34 376.79 373.70 369.84 364.15 354.68 - 340.18 321.53 301.25 282.03 265.58 252.68 243.30 236.94 - 232.94 230.68 229.61 229.36 229.69 230.50 231.80 233.69 - 236.49 240.83 247.87 259.55 278.67 308.67 352.90 412.73 - 486.58 568.21 646.85 708.51 738.53 727.35 677.07 601.62 - 518.32 440.66 375.98 326.71 291.92 268.95 254.83 246.84 - 242.94 241.65 242.00 243.32 245.25 247.66 250.81 255.55 - 263.41 276.36 296.17 323.62 357.77 395.22 430.59 456.97 - 467.60 458.87 433.31 398.61 363.28 333.55 312.83 302.18 - 300.71 306.23 315.60 325.31 332.03 333.67 330.69 326.41 - 325.39 331.47 346.80 371.39 403.27 438.94 474.25 505.53 - 531.43 553.95 575.83 596.48 610.62 610.00 587.95 544.94 - 489.45 432.32 381.69 342.01 314.94 300.75 299.54 311.83 - 338.38 379.18 432.08 491.64 548.99 592.72 611.28 597.89 - 555.96 497.72 436.58 381.83 337.98 305.91 284.30 270.96 - 263.52 260.02 258.97 259.37 260.62 262.51 265.18 269.20 - 275.57 285.96 303.05 330.88 374.89 441.28 535.59 660.34 - 812.13 979.45 1142.29 1276.07 1359.56 1379.89 1337.46 1251.22 -1151.95 1063.79 994.94 939.58 884.61 816.62 731.00 635.47 - 542.63 462.10 398.14 350.97 318.37 297.15 284.12 276.72 - 273.09 272.13 273.42 277.08 283.61 293.75 308.15 327.35 - 351.85 382.80 422.82 476.89 552.72 659.05 800.66 972.34 -1155.80 1320.64 1429.62 1452.23 1383.46 1246.94 1077.31 907.32 - 763.21 661.56 608.80 602.87 634.82 689.72 747.67 786.65 - 787.46 743.32 665.31 574.10 487.11 414.08 358.21 318.48 - 291.90 274.96 264.55 258.28 254.51 252.25 251.18 250.87 - 251.70 254.24 259.35 268.04 281.11 298.59 319.21 340.20 - 357.52 366.79 365.01 353.22 336.25 319.52 306.34 297.64 - 292.45 288.76 284.41 278.18 270.44 262.43 255.26 249.48 - 245.22 242.34 240.58 239.61 239.31 239.48 240.07 241.16 - 242.96 245.95 250.87 258.69 270.41 286.57 306.68 328.87 - 349.84 365.41 371.94 368.70 359.29 349.35 343.22 342.37 - 345.73 350.48 353.55 353.72 353.72 360.11 381.57 427.68 - 507.35 625.29 777.73 948.45 1108.47 1220.09 1246.86 1175.34 -1029.80 855.41 689.37 551.64 447.86 375.48 328.24 299.07 - 281.91 272.08 266.52 263.38 261.68 261.04 261.42 263.17 - 267.08 274.65 288.31 311.40 347.50 398.77 464.01 536.75 - 605.00 652.82 664.74 634.58 572.67 498.49 428.19 370.12 - 326.60 296.43 276.89 264.98 258.13 254.38 252.49 251.69 - 251.61 252.13 253.30 255.29 258.56 264.06 273.46 289.69 - 316.90 359.82 421.85 502.44 594.38 683.09 748.14 768.63 - 734.98 659.15 566.36 477.95 405.16 351.12 314.45 291.62 - 278.63 271.76 268.01 265.24 262.37 259.36 256.71 255.03 - 254.88 256.88 261.72 269.91 281.41 295.27 309.39 320.66 - 325.84 323.04 313.85 302.52 293.36 289.74 294.28 309.47 - 337.09 376.96 425.63 475.50 515.54 533.64 522.69 487.62 - 442.29 399.24 364.70 339.61 321.91 308.92 299.33 293.75 - 293.51 299.34 310.73 325.54 340.02 349.41 349.40 339.02 - 321.91 303.35 287.02 274.62 266.55 262.80 263.44 268.89 - 279.88 296.79 318.81 343.49 366.14 380.82 382.01 368.84 - 346.55 322.38 301.38 285.71 275.72 270.72 269.51 270.59 - 272.39 273.44 272.85 270.77 268.21 265.99 264.69 264.49 - 265.44 267.55 270.94 275.93 283.22 293.92 309.57 331.76 - 361.77 400.31 448.03 507.26 584.30 692.41 850.79 1073.77 -1355.42 1659.39 1920.15 2056.61 2007.37 1785.08 1475.00 1166.76 - 911.84 727.84 611.28 548.57 521.62 511.52 501.89 483.31 - 456.31 426.38 397.38 370.34 345.33 323.10 304.66 290.39 - 279.89 272.45 267.36 263.97 261.92 261.06 261.50 263.66 - 268.21 275.82 286.92 301.14 316.98 331.68 342.00 345.45 - 341.65 332.74 322.74 314.30 307.57 301.03 293.07 283.66 - 274.25 266.23 260.23 256.30 254.15 253.25 253.04 252.90 - 252.31 251.13 249.60 248.08 246.82 245.90 245.34 245.10 - 245.16 245.51 246.17 247.11 248.31 249.62 250.89 251.91 - 252.60 253.10 253.76 255.01 257.18 260.94 267.40 278.39 - 296.81 325.67 367.12 420.20 479.37 533.92 569.73 574.94 - 549.99 510.13 472.39 445.09 427.70 414.43 398.30 376.22 - 351.15 328.25 310.91 300.37 296.58 298.65 305.13 314.29 - 324.67 336.08 350.97 373.23 404.89 443.21 480.16 503.92 - 503.26 475.79 431.82 385.24 344.83 313.57 291.28 276.35 - 266.90 261.16 257.82 255.78 254.50 253.66 253.10 252.74 - 252.56 252.53 252.66 252.95 253.36 254.01 254.89 256.00 - 257.44 259.33 261.90 265.56 270.85 278.66 290.15 306.81 - 330.55 363.87 409.74 470.60 546.98 634.97 723.04 790.46 - 812.57 776.20 695.37 601.20 518.85 460.13 427.12 416.39 - 420.77 430.59 435.32 426.97 405.28 377.54 351.88 333.24 - 324.08 325.84 339.16 363.39 395.49 429.22 455.58 464.83 - 451.88 421.87 386.17 353.75 328.45 311.00 300.78 297.01 - 299.64 309.83 330.34 365.50 419.68 494.47 585.44 679.44 - 755.36 788.26 762.82 689.09 596.09 508.66 438.64 388.80 - 358.05 344.77 348.52 370.38 412.11 473.82 550.81 631.55 - 697.47 726.57 704.67 639.48 555.92 476.17 410.84 362.04 - 328.06 305.88 292.55 285.67 283.68 285.82 291.75 301.04 - 312.39 323.58 331.38 332.58 326.06 314.27 301.22 289.58 - 280.56 274.43 270.98 270.57 273.30 279.62 289.92 303.92 - 320.20 335.86 346.77 348.89 340.87 326.00 309.45 294.77 - 283.29 275.04 269.56 266.21 264.42 263.70 263.69 264.17 - 265.04 266.27 267.93 270.06 272.88 276.71 282.14 290.13 - 302.26 320.79 348.72 389.67 447.32 524.24 619.80 727.93 - 836.78 929.34 982.65 973.55 897.94 781.27 658.90 553.73 - 474.20 420.88 391.81 384.57 396.48 423.53 459.49 495.28 - 519.59 521.93 499.07 459.03 414.44 374.27 342.07 318.12 - 301.28 290.00 282.82 278.50 276.01 274.73 274.33 274.69 - 275.93 278.44 282.90 290.65 303.64 324.40 355.25 397.06 - 447.65 500.54 545.24 568.86 562.01 526.80 477.10 427.64 - 386.98 358.26 342.10 338.37 346.45 364.83 390.29 417.57 - 439.47 448.29 439.41 415.49 384.93 355.44 330.93 312.29 - 299.07 290.33 285.14 282.71 282.50 284.43 288.82 296.52 - 308.88 327.49 354.05 389.44 432.90 481.04 527.63 565.00 - 585.21 581.28 551.91 505.61 455.70 412.05 379.01 357.40 - 346.50 344.99 351.31 363.82 381.27 403.35 431.63 470.05 - 522.72 589.88 664.81 733.72 778.18 781.05 738.09 663.95 - 581.51 507.45 449.30 408.77 385.54 378.84 387.95 411.31 - 445.80 486.15 525.04 554.11 566.92 563.72 553.21 546.30 - 548.57 558.11 567.27 566.02 546.65 509.51 463.14 417.33 - 377.83 346.42 322.63 305.27 292.98 284.48 278.75 274.87 - 272.18 270.25 268.79 267.68 266.83 266.23 265.86 265.76 - 265.97 266.60 267.75 269.54 272.06 275.25 278.91 282.63 - 285.83 288.09 289.11 289.33 289.77 291.70 296.46 305.67 - 321.43 346.26 382.57 431.60 492.06 559.17 624.15 675.39 - 700.84 694.19 660.44 613.68 567.48 529.39 501.72 483.68 - 472.63 464.83 457.15 449.17 443.60 444.01 452.18 467.42 - 486.75 505.25 516.97 517.03 504.36 481.57 452.59 421.11 - 390.74 364.23 343.03 327.39 316.97 311.42 310.63 315.05 - 325.78 344.57 373.46 414.08 466.53 528.32 593.64 653.63 - 697.48 715.43 704.10 670.51 628.85 592.18 567.68 556.81 - 557.46 565.59 576.86 586.98 591.26 584.84 564.14 529.84 - 487.52 444.38 405.63 373.61 348.52 329.68 316.11 306.88 - 301.26 298.73 299.09 302.54 309.84 322.22 341.41 369.21 - 406.85 454.43 509.51 567.23 620.25 659.72 677.47 669.69 - 640.80 602.11 566.05 541.33 531.98 538.08 556.78 582.98 - 610.02 629.98 635.45 621.99 591.10 550.02 507.77 470.91 - 442.62 423.64 413.59 411.95 418.57 434.09 459.87 497.26 - 546.13 603.75 664.25 719.04 758.09 772.16 756.72 714.89 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653.82 675.07 680.24 668.49 641.91 605.25 564.29 - 524.23 488.61 459.29 436.94 421.38 412.20 408.83 410.81 - 417.72 429.21 444.94 464.40 486.70 510.44 533.44 553.19 - 566.82 571.72 566.22 550.15 525.21 494.46 461.37 428.87 - 398.93 372.52 349.84 330.76 314.86 301.73 290.96 282.21 - 275.19 269.64 265.31 261.99 259.47 257.58 256.19 255.24 - 254.65 254.39 254.43 254.80 255.46 256.39 257.54 258.85 - 260.24 261.62 262.89 263.99 264.88 265.59 266.24 267.00 - 268.09 269.71 271.99 274.93 278.44 282.32 286.26 289.91 - 292.88 294.80 295.37 294.44 292.01 288.44 284.11 279.50 - 275.05 271.10 267.86 265.48 264.04 263.59 264.14 265.72 - 268.29 271.79 276.09 280.97 286.15 291.24 295.90 299.67 - 302.17 303.07 302.23 299.67 295.65 290.58 284.97 279.25 - 273.78 268.77 264.32 260.46 257.15 254.35 251.98 250.01 - 248.37 247.03 245.95 245.10 244.45 243.96 243.62 243.38 - 243.24 243.15 243.12 243.12 243.15 243.21 243.29 243.41 - 243.54 243.76 244.05 244.43 244.93 245.56 246.38 247.43 - 248.79 250.52 252.74 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342.68 344.73 345.35 - 344.49 342.17 338.50 333.65 327.85 321.39 314.52 307.54 - 300.65 294.04 287.84 282.13 276.94 272.28 268.12 264.43 - 261.15 258.23 255.64 253.32 251.25 249.39 247.72 246.22 - 244.89 243.70 242.66 241.74 240.95 240.27 239.68 239.19 - 238.78 238.43 238.15 237.92 237.73 237.58 237.49 237.44 - 237.41 237.40 237.42 237.46 237.52 237.61 237.70 237.84 - 238.01 238.22 238.46 238.75 239.09 239.48 239.93 240.44 - 241.04 241.71 242.48 243.35 244.33 245.44 246.68 248.06 - 249.61 251.33 253.25 255.37 257.74 260.35 263.25 266.46 - 270.00 273.91 278.22 282.96 288.15 293.83 300.02 306.74 - 313.98 321.76 330.06 338.85 348.10 224.83 - 159481985 159416705 159547520 159482241 159547521 159416450 159547776 159481986 - 159547777 159482242 159416960 159547522 159613057 159482497 159547778 159613313 - 159548032 159481987 159613058 159548033 159416962 159416707 159678592 159482498 - 159482243 159547523 159613314 159678593 159678848 159548034 159547779 159678849 - 159613569 159678594 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81.246 -81 + 81.573 -81 + 83.043 -81 + 83.915 -81 + 84.432 -81 + 85.050 -81 + 85.573 -81 + 85.893 -81 + 86.735 -81 + 87.218 -81 + 87.428 -81 + 88.141 -81 + 88.281 -81 + 88.497 -81 + 88.651 -81 + 89.769 -81 + 90.143 -81 + 90.266 -81 + 90.280 -81 + 90.444 -81 + 90.527 -81 + 90.814 -81 + 91.737 -81 + 92.066 -81 + 92.093 -81 + 92.512 -81 + 93.709 -81 + 93.765 -81 + 94.126 -81 + 94.717 -81 + 95.981 -81 + 96.119 -81 + 96.950 -81 + 97.322 -81 + 97.572 -81 + 98.160 -81 + 98.829 -81 + 99.481 -81 + 99.844 -81 + 100.307 -81 + 101.106 -81 + 101.682 -81 + 102.627 -81 + 102.991 -81 + 103.517 -81 + 103.685 -81 + 103.770 -81 + 104.682 -81 + 104.786 -81 + 105.084 -81 + 105.600 -81 + 105.610 -81 + 106.379 -81 + 107.151 -81 + 107.506 -81 + 108.046 -81 + 108.407 -81 + 108.435 -81 + 110.168 -81 + 110.425 -81 + 110.480 -81 + 110.943 -81 + 111.575 -81 + 112.481 -81 + 112.512 -81 + 113.284 -81 + 113.334 -81 + 114.166 -81 + 114.316 -81 + 114.965 -81 + 116.362 -81 + 116.466 -81 + 116.561 -81 + 117.264 -81 + 117.335 -81 + 118.595 -81 + 119.286 -81 + 120.305 -81 + 120.470 -81 + 121.091 -81 + 121.187 -81 + 121.466 -81 + 122.176 -81 + 122.219 -81 + 122.598 -81 + 124.089 -81 + 124.838 -81 + 125.043 -81 + 125.307 -81 + 125.496 -81 + 125.745 -81 + 125.903 -81 + 126.883 -81 + 127.249 -81 + 127.352 -81 + 127.491 -81 + 127.508 -81 + 128.744 -81 + 129.032 -81 + 129.104 -81 + 129.210 -81 + 129.352 -81 + 129.850 -81 + 130.279 -81 + 130.315 -81 + 130.484 -81 + 131.578 -81 + 132.013 -81 + 132.545 -81 + 133.525 -81 + 134.999 -81 + 135.116 -81 + 135.272 -81 + 136.591 -81 + 137.404 -81 + 138.083 -81 + 138.542 -81 + 139.872 -81 + 140.278 -81 + 140.991 -81 + 142.147 -81 + 143.448 -81 + 144.962 -81 + 145.137 -81 + 145.841 -81 + 146.030 -81 + 146.557 -81 + 146.673 -81 + 146.707 -81 + 146.908 -81 + 147.132 -81 + 147.926 -81 + 148.082 -81 + 149.098 -81 + 150.950 -81 + 151.316 -81 + 155.201 -81 + 155.732 -81 + 155.745 -81 + 156.135 -81 + 156.225 -81 + 156.718 -81 + 157.069 -81 + 158.955 -81 + 159.578 -81 + 161.443 -81 + 161.531 -81 + 161.938 -81 + 163.032 -81 + 163.939 -81 + 165.086 -81 + 166.573 -81 + 167.193 -81 + 168.213 -81 + 173.822 -81 +END +WAVES Excrg1, excl1 +BEGIN + 10.00 -81 + 10.00 -81 +END +WAVES Excrg2, excl2 +BEGIN + 155.45 -81 + 155.45 -81 +END +X Silent 1 +X DefaultFont Times +X Display Iobs, Icalc, Diff vs TwoTheta +X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) +X SetAxis bottom 10.00, 155.45 +X Modify lsize(Iobs)=2 +X Modify offset(Diff)={0, -202} +X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) +X Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: pbso4\rDate of fit: \Z09 09/06/2026/ 12:48:58.2\Z12\rPbSO4\rChi2 = 3.54" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +X | Date of run: 09/06/2026 / 12:48:58.2 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.rpa b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.rpa index e6312b774..c13706af2 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.rpa +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.rpa @@ -5187,3 +5187,555 @@ SOLV 6.45 8.45 10.02 SCOR 2.6727 SCOR1 5.01 4.28 3.89 -------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:23:29.551 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 1 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 1 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39067 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.02278 0.00000 +ATOM S 0.06549 0.25000 0.68374 0.39355 0.50000 0 0 2 +SIGM 0.00028 0.00000 0.00037 0.04102 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99345 0.50000 0 0 3 +SIGM 0.00019 0.00000 0.00019 0.03251 0.00000 +ATOM O2 0.19355 0.25000 0.54330 1.47806 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00023 0.03082 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30154 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00014 0.02257 0.00000 +CELL 8.47950 5.39725 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00014 0.00009 0.00012 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463869810 0.004973611 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0030 -0.4531 0.0067 0.4194 0.0041 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0198 0.0226 0.0035 -0.1096 0.0454 0.0495 0.0083 +XYPA 0.0000 0.0000 0.0868 0.0020 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00298 +RFAR 3.061 3.669 1.939 3.581 +RFAC 7.228 6.839 3.614 3.581 2872 +DEVA 1777. 0.6184 0.3934 1.911 +RFBR 3.061 3.669 1.939 3.581 +RFBC 7.228 6.839 3.614 3.581 2872 +DEVB 1777. 0.6184 0.3934 1.911 +BRAG1 3.430 2.181 318.484 100.000 1213.030 1.000 +EXRP 1.740 1.759 +REFL 199 103.14 135.27 160.33 +REFP 9 12 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6726 +SCOR1 5.01 4.28 3.89 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:25:28.323 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39060 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.02278 0.00000 +ATOM S 0.06549 0.25000 0.68374 0.39348 0.50000 0 0 2 +SIGM 0.00028 0.00000 0.00037 0.04102 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99338 0.50000 0 0 3 +SIGM 0.00019 0.00000 0.00019 0.03251 0.00000 +ATOM O2 0.19355 0.25000 0.54330 1.47802 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00023 0.03082 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30147 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00014 0.02257 0.00000 +CELL 8.47950 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00014 0.00009 0.00012 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463840842 0.004973442 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0030 -0.4531 0.0067 0.4194 0.0041 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0198 0.0226 0.0035 -0.1096 0.0454 0.0494 0.0083 +XYPA 0.0000 0.0000 0.0868 0.0020 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00298 +RFAR 3.061 3.669 1.939 3.581 +RFAC 7.228 6.839 3.614 3.581 2872 +DEVA 1777. 0.6184 0.3934 1.911 +RFBR 3.061 3.669 1.939 3.581 +RFBC 7.228 6.839 3.614 3.581 2872 +DEVB 1777. 0.6184 0.3934 1.911 +BRAG1 3.430 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.708 1.792 +REFL 199 103.14 135.27 160.33 +REFP 9 12 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6727 +SCOR1 5.01 4.28 3.89 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:26:04.931 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39054 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.02278 0.00000 +ATOM S 0.06549 0.25000 0.68374 0.39342 0.50000 0 0 2 +SIGM 0.00028 0.00000 0.00037 0.04102 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99332 0.50000 0 0 3 +SIGM 0.00019 0.00000 0.00019 0.03251 0.00000 +ATOM O2 0.19355 0.25000 0.54330 1.47798 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00023 0.03082 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30141 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00014 0.02257 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00014 0.00009 0.00012 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814616 0.004973310 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0030 -0.4531 0.0067 0.4194 0.0041 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0198 0.0226 0.0035 -0.1096 0.0454 0.0494 0.0083 +XYPA 0.0000 0.0000 0.0868 0.0020 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00298 +RFAR 3.061 3.669 1.939 3.581 +RFAC 7.227 6.839 3.614 3.581 2872 +DEVA 1777. 0.6183 0.3934 1.911 +RFBR 3.061 3.669 1.939 3.581 +RFBC 7.227 6.839 3.614 3.581 2872 +DEVB 1777. 0.6183 0.3934 1.911 +BRAG1 3.431 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.717 1.783 +REFL 199 103.14 135.27 160.33 +REFP 9 12 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6726 +SCOR1 5.01 4.28 3.89 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 10:26:01.548 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39018 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.01600 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39288 0.50000 0 0 2 +SIGM 0.00027 0.00000 0.00036 0.03909 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99310 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00019 0.02916 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00023 0.02756 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30046 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00014 0.01593 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.943 3.565 +RFAC 7.226 6.838 3.622 3.565 2885 +DEVA 1777. 0.6156 0.3934 1.901 +RFBR 3.060 3.669 1.943 3.565 +RFBC 7.226 6.838 3.622 3.565 2885 +DEVB 1777. 0.6156 0.3934 1.901 +BRAG1 3.430 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.660 1.844 +REFL 199 103.14 135.27 160.33 +REFP 8 0 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6735 +SCOR1 5.02 4.29 3.90 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:34:10.361 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.01522 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39281 0.50000 0 0 2 +SIGM 0.00027 0.00000 0.00036 0.03824 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99309 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00019 0.02899 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00022 0.02726 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30030 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00013 0.01511 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.946 3.555 +RFAC 7.226 6.838 3.627 3.555 2893 +DEVA 1777. 0.6139 0.3934 1.896 +RFBR 3.060 3.669 1.946 3.555 +RFBC 7.226 6.838 3.627 3.555 2893 +DEVB 1777. 0.6139 0.3934 1.896 +BRAG1 3.429 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.754 1.745 +REFL 199 103.14 135.27 160.33 +REFP 0 0 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6735 +SCOR1 5.03 4.30 3.91 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:42:02.939 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.01522 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39275 0.50000 0 0 2 +SIGM 0.00027 0.00000 0.00036 0.03824 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99308 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00019 0.02899 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00022 0.02726 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30017 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00013 0.01511 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.946 3.555 +RFAC 7.226 6.838 3.627 3.555 2893 +DEVA 1777. 0.6139 0.3934 1.896 +RFBR 3.060 3.669 1.946 3.555 +RFBC 7.226 6.838 3.627 3.555 2893 +DEVB 1777. 0.6139 0.3934 1.896 +BRAG1 3.429 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.730 1.769 +REFL 199 103.14 135.27 160.33 +REFP 0 0 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6735 +SCOR1 5.03 4.30 3.91 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:46:10.944 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.01522 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39270 0.50000 0 0 2 +SIGM 0.00027 0.00000 0.00036 0.03824 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99307 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00019 0.02899 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00022 0.02726 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30007 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00013 0.01511 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.946 3.555 +RFAC 7.226 6.838 3.627 3.555 2893 +DEVA 1777. 0.6139 0.3934 1.896 +RFBR 3.060 3.669 1.946 3.555 +RFBC 7.226 6.838 3.627 3.555 2893 +DEVB 1777. 0.6139 0.3934 1.896 +BRAG1 3.429 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.729 1.770 +REFL 199 103.14 135.27 160.33 +REFP 0 0 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6735 +SCOR1 5.03 4.30 3.91 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:47:30.938 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 +SIGM 0.00009 0.00000 0.00014 0.01522 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39266 0.50000 0 0 2 +SIGM 0.00027 0.00000 0.00036 0.03824 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99307 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00019 0.02898 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00018 0.00000 0.00022 0.02726 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.29999 1.00000 0 0 3 +SIGM 0.00011 0.00015 0.00013 0.01511 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.946 3.555 +RFAC 7.226 6.838 3.627 3.555 2893 +DEVA 1777. 0.6139 0.3934 1.896 +RFBR 3.060 3.669 1.946 3.555 +RFBC 7.226 6.838 3.627 3.555 2893 +DEVB 1777. 0.6139 0.3934 1.896 +BRAG1 3.429 2.181 318.485 100.000 1213.030 1.000 +EXRP 1.796 1.704 +REFL 199 103.14 135.27 160.33 +REFP 0 0 16 +SOLV 6.45 8.45 10.02 +SCOR 2.6735 +SCOR1 5.03 4.30 3.91 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:48:58.036 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18752 0.25000 0.16705 1.39017 0.50000 0 0 1 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM S 0.06549 0.25000 0.68373 0.39270 0.50000 0 0 2 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O1 0.90816 0.25000 0.59544 1.99307 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O2 0.19355 0.25000 0.54331 1.47771 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O3 0.08109 0.02727 0.80869 1.30007 1.00000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 8.47951 5.39726 6.95897 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.463814974 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1534 0.0000 -0.4531 0.0000 0.4194 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.2946 0.0000 0.0226 0.0000 -0.1096 0.0000 0.0494 0.0000 +XYPA 0.0000 0.0000 0.0868 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.08424 0.00000 +RFAR 3.060 3.669 1.951 3.535 +RFAC 7.226 6.838 3.637 3.535 2909 +DEVA 1777. 0.6106 0.3934 1.885 +RFBR 3.060 3.669 1.951 3.535 +RFBC 7.226 6.838 3.637 3.535 2909 +DEVB 1777. 0.6106 0.3934 1.885 +BRAG1 3.429 2.181 318.485 100.000 1213.030 1.000 +-------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sum b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sum index 2bbf7d91a..3f37e0135 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 20:44:32.647 + Date: 09/06/2026 Time: 12:48:58.036 => PCR file code: pbso4 - => DAT file code: pbso4.dat -> Relative contribution: 1.0000 + => DAT file code: pbso4 -> Relative contribution: 1.0000 => Title: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -30,16 +30,16 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 6.325 g/cm3 - => Scor: 2.6727 + => Scor: 2.6735 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 37 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ - => Phase No. 1 PbSO4 VARY xyz b P n m a + => Phase No. 1 PbSO4 P n m a ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 217 @@ -48,36 +48,36 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Pb 0.18752( 8) 0.25000( 0) 0.16705( 14) 1.391( 22) 0.500( 0) 4 - S 0.06549( 27) 0.25000( 0) 0.68374( 36) 0.394( 41) 0.500( 0) 4 - O1 0.90816( 18) 0.25000( 0) 0.59544( 19) 1.994( 32) 0.500( 0) 4 - O2 0.19355( 18) 0.25000( 0) 0.54330( 22) 1.478( 30) 0.500( 0) 4 - O3 0.08109( 10) 0.02727( 15) 0.80869( 14) 1.302( 22) 1.000( 0) 8 + Pb 0.18752( 0) 0.25000( 0) 0.16705( 0) 1.390( 0) 0.500( 0) 4 + S 0.06549( 0) 0.25000( 0) 0.68373( 0) 0.393( 0) 0.500( 0) 4 + O1 0.90816( 0) 0.25000( 0) 0.59544( 0) 1.993( 0) 0.500( 0) 4 + O2 0.19355( 0) 0.25000( 0) 0.54331( 0) 1.478( 0) 0.500( 0) 4 + O3 0.08109( 0) 0.02727( 0) 0.80869( 0) 1.300( 0) 1.000( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 8.47950 0.00014 - 5.39725 0.00009 - 6.95897 0.00012 + 8.47951 0.00000 + 5.39726 0.00000 + 6.95897 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 1.463901639 0.004973848 + => overall scale factor : 1.463815 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.15345 0.00299 - -0.45316 0.00667 - 0.41943 0.00414 + => Halfwidth parameters : 0.15340 0.00000 + -0.45310 0.00000 + 0.41941 0.00000 => Preferred orientation: 0.00000 0.00000 0.00000 0.00000 - => Asymmetry parameters : 0.29463 0.01981 - 0.02257 0.00351 - -0.10960 0.04539 - 0.04952 0.00833 + => Asymmetry parameters : 0.29465 0.00000 + 0.02261 0.00000 + -0.10961 0.00000 + 0.04941 0.00000 => X and y parameters : 0.00000 0.00000 - 0.08682 0.00204 + 0.08682 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -85,161 +85,53 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.0842 0.0030 - => Background Parameters (linear interpolation) ==> - 209.991 3.53043 - 196.757 2.54953 - 195.720 1.63419 - 190.750 1.12228 - 208.271 1.09809 - 202.090 0.588755 - 245.483 1.12146 - 224.835 1.70682 + => Zero-point: -0.0842 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 => Cycle: 1 => MaxCycle:500 - => N-P+C: 2872 + => N-P+C: 2909 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 3.06 Rwp: 3.67 Rexp: 1.94 Chi2: 3.58 L.S. refinement + => Rp: 3.06 Rwp: 3.67 Rexp: 1.95 Chi2: 3.54 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 7.23 Rwp: 6.84 Rexp: 3.61 Chi2: 3.58 - => Deviance: 0.178E+04 Dev* : 0.6185 - => DW-Stat.: 0.3933 DW-exp: 1.9105 - => N-sigma of the GoF: 97.822 + => Rp: 7.23 Rwp: 6.84 Rexp: 3.64 Chi2: 3.54 + => Deviance: 0.178E+04 Dev* : 0.6106 + => DW-Stat.: 0.3934 DW-exp: 1.8848 + => N-sigma of the GoF: 96.693 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 2872 + => N-P+C: 2909 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 3.06 Rwp: 3.67 Rexp: 1.94 Chi2: 3.58 L.S. refinement + => Rp: 3.06 Rwp: 3.67 Rexp: 1.95 Chi2: 3.54 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 7.23 Rwp: 6.84 Rexp: 3.61 Chi2: 3.58 - => Deviance: 0.178E+04 Dev* : 0.6185 - => DW-Stat.: 0.3933 DW-exp: 1.9105 - => N-sigma of the GoF: 97.822 + => Rp: 7.23 Rwp: 6.84 Rexp: 3.64 Chi2: 3.54 + => Deviance: 0.178E+04 Dev* : 0.6106 + => DW-Stat.: 0.3934 DW-exp: 1.8848 + => N-sigma of the GoF: 96.693 - => Global user-weigthed Chi2 (Bragg contrib.): 3.58 + => Global user-weigthed Chi2 (Bragg contrib.): 3.54 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- - => Phase: 1 PbSO4 VARY xyz b BKG blue - => Bragg R-factor: 3.43 Vol: 318.484( 0.009) Fract(%): 100.00( 0.48) + => Phase: 1 PbSO4 + => Bragg R-factor: 3.43 Vol: 318.485( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 2.18 ATZ: 1213.030 Brindley: 1.0000 - - ---------------------------------------------------- - - ANALYSIS OF THE REFINEMENT FOR PATTERN # 1 - - ---------------------------------------------------- - - - => GLOBAL INDICATORS: - - The first and last reflections appears at: - 2theta(degrees)/T.O.F(microsecs)/Energy(KeV) => 20.474 155.286 - s (angstroms-1) => 0.1859 1.0218 - D (angstroms ) => 5.3793 0.9787 - sin(theta/lamb) => 0.0929 0.5109 - Q (angstroms-1) => 2.3360 12.8402 - - The average FWHM is: 0.5129 Fwhm(av)/step = 10.2581 - - => Sum(Yiobs-Yical): -1308.33 1606.14 850.26 67.91 <- Four regions - Total -> 1215.97 - - Expected Rp (background uncorrected): 1.71 Observed-> 3.06 - Expected cRp(background corrected): 4.05 Observed-> 7.23 - -> Ratio Rp/Exp=cRp/cExp: 1.79 - Weighted Average Bragg R-factor: 3.43 - Weighted Average RF-factor: 2.18 - Reduced Chi-square : 3.58 - - => Total number of "independent" reflections: 199 - Effective number (account for resolution) of reflections: - at level p=1.00 : 103.1 - at level p=0.50 : 135.3 - at level p=0.25 : 160.3 - - A reflection contributes as x/(x+nearest), where "x" - is the fraction of the total area of the current phase and - "nearest" is the number of adjacent reflections verifying the formula: - - Postn-p*FWHM <= Postn(adjacent) <= Postn+p*FWHM - - "nearest" is weighted by the corresponding "x(s)" - - => Number of global refined parameters: 9 - Number of profile refined parameters: 12 - Number of intensity-affecting refined parameters: 16 - (Preferred orientation belongs to this class) - - => (Effective Number of reflections)/(Number of intensity parameters)= refni - Ratio ( Optimistic view,p=0.25): 10.0 - Ratio (Pessimistic view,p=1.00): 6.4 - Ratio ( Eclectic view,p=0.50): 8.5 - - => PHASE DEPENDENT INDICATORS: - - => Positions and FWHM of the sharpest reflection - - Phase 2Theta/TOF FWHM Q DQ Delta Dd/d(%) - - 1 108.49 0.3791 5.3337 0.01271 0.00871 0.238 - - Q ,DQ(FWHM in Q-space) and Delta are given in 1/angstroms - Delta is the expected step between consecutive reflections at Q - - Phase %Cont Nintdp Nprofp Nref Enref(Effective) - R:p=1 R:p=1/2 R:p=1/4 - 1 100.00 16 12 199 103.14 135.27 160.33 - 6.45 8.45 10.02 - Where: - %Cont: percentage of the total integrated intensity (100x) - Nintdp: Number of intensity-affecting refined parameters - Nprofp: Number of profile refined parameters - Nref: Number "independent" contributing reflections - Enref: Effective Number of reflections for each p-value -R:p=1/n: Ratio Enref(Effective)/Nintdp <- "Solvability Index" - - - => ANALYSIS OF STANDARD DEVIATIONS - - Phase: 1 Degrees of freedom for p=1, 1/2, 1/4: 87.14 119.27 144.33 - Chi2 based on integrated intensities: 89.86 65.65 54.25 - Calculated with Scott'S FORMULA : 85.89 63.02 52.25 - - => Standard deviations concern the PRECISION of parameters and - represent ACCURACY only if there is no systematic errors - A better estimate of the accuracy of structural parameters - is obtained multiplying sigmas by the parameter SCOR - -> SCOR = 2.6727 { Berar'S FORMULA} - -> SCOR = 3.2028 {Pawley'S FORMULA} - -> Application of modified Scott'S FORMULA - SCOR(p=1,1/2,1/4) = 5.01 4.28 3.89 - SCOR(expected Si) = 4.8970 4.1948 3.8196 - Warning! Do not take into account Scott'S SCOR - These indicators are under test.... - - => ANALYSIS OF CORRELATED PARAMETERS - - -> The number of correlated parameters is : 0 - - => Your refinement seems to be rather good! - - CPU Time: 0.344 seconds + CPU Time: 0.359 seconds 0.006 minutes - => Run finished at: Date: 06/06/2026 Time: 20:44:32.993 + => Run finished at: Date: 09/06/2026 Time: 12:48:58.398 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sym b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sym index 7256d8108..bea99494c 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sym +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4.sym @@ -71,8 +71,8 @@ -> Information on Atom: Pb at position: 0.18752 0.25000 0.16705 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 171.00 0.00 181.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: Pb @@ -82,23 +82,23 @@ Pb( 3) 0.81248 0.75000 0.83295 -x,y+1/2,-z Pb( 4) 0.31248 0.75000 0.66705 -x+1/2,-y,z+1/2 - -> Information on Atom: S at position: 0.06549 0.25000 0.68374 Multiplicity: 4 + -> Information on Atom: S at position: 0.06549 0.25000 0.68373 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 191.00 0.00 201.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: S - S( 1) 0.06549 0.25000 0.68374 x,y,z - S( 2) 0.56549 0.25000 0.81626 x+1/2,-y+1/2,-z+1/2 - S( 3) 0.93451 0.75000 0.31626 -x,y+1/2,-z - S( 4) 0.43451 0.75000 0.18374 -x+1/2,-y,z+1/2 + S( 1) 0.06549 0.25000 0.68373 x,y,z + S( 2) 0.56549 0.25000 0.81627 x+1/2,-y+1/2,-z+1/2 + S( 3) 0.93451 0.75000 0.31627 -x,y+1/2,-z + S( 4) 0.43451 0.75000 0.18373 -x+1/2,-y,z+1/2 -> Information on Atom: O1 at position: 0.90816 0.25000 0.59544 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 211.00 0.00 221.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: O1 @@ -108,18 +108,18 @@ O1( 3) 0.09184 0.75000 0.40456 -x,y+1/2,-z O1( 4) 0.59184 0.75000 0.09544 -x+1/2,-y,z+1/2 - -> Information on Atom: O2 at position: 0.19355 0.25000 0.54330 Multiplicity: 4 + -> Information on Atom: O2 at position: 0.19355 0.25000 0.54331 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 231.00 0.00 241.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: O2 - O2( 1) 0.19355 0.25000 0.54330 x,y,z - O2( 2) 0.69355 0.25000 0.95670 x+1/2,-y+1/2,-z+1/2 - O2( 3) 0.80645 0.75000 0.45670 -x,y+1/2,-z - O2( 4) 0.30645 0.75000 0.04330 -x+1/2,-y,z+1/2 + O2( 1) 0.19355 0.25000 0.54331 x,y,z + O2( 2) 0.69355 0.25000 0.95669 x+1/2,-y+1/2,-z+1/2 + O2( 3) 0.80645 0.75000 0.45669 -x,y+1/2,-z + O2( 4) 0.30645 0.75000 0.04331 -x+1/2,-y,z+1/2 -> Information on Atom: O3 at position: 0.08109 0.02727 0.80869 Multiplicity: 8 The above atom is in a general position (no constraints in atom positions) diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.fst b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.fst index 7398cfadb..47efcbe72 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.fst +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.fst @@ -1,12 +1,11 @@ ! FILE for FullProf Studio: generated automatically by FullProf -!Title: PbSO4 VARY xyz b BKG blue +!Title: PbSO4 SPACEG P n m a -CELL 8.479504 5.397253 6.958969 90.0000 90.0000 90.0000 +CELL 8.479506 5.397256 6.958973 90.0000 90.0000 90.0000 box -0.25 1.25 -0.15 1.15 -0.15 1.15 -BKG 0.00 0.00 1.00 1.00 ATOM Pb Pb 0.18752 0.25000 0.16705 color 0.00 1.00 1.00 1.00 -ATOM S S 0.06549 0.25000 0.68374 radius 0.5 color 0.00 1.00 0.00 1.00 +ATOM S S 0.06549 0.25000 0.68373 radius 0.5 color 0.00 1.00 0.00 1.00 ATOM O1 O 0.90816 0.25000 0.59544 -ATOM O2 O 0.19355 0.25000 0.54330 +ATOM O2 O 0.19355 0.25000 0.54331 ATOM O3 O 0.08109 0.02727 0.80869 conn S O 0 2.2 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.sub b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.sub index ef3f20831..9fe197571 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.sub +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso41.sub @@ -1,4 +1,4 @@ - 10.0842 0.050000 155.5342 ! Phase No: 1 PbSO4 V + 10.0842 0.050000 155.5342 ! Phase No: 1 PbSO4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -48,20 +48,20 @@ 562 628 677 702 700 668 609 530 440 349 264 191 133 91 63 45 37 35 38 45 56 70 87 106 124 141 155 164 168 165 - 154 139 119 98 77 59 44 32 23 17 + 155 139 119 98 77 59 44 32 23 17 14 11 10 9 9 9 9 9 9 9 10 10 11 11 12 13 14 15 16 18 20 23 26 32 39 51 68 95 133 186 257 347 454 574 699 822 930 1012 1060 1064 - 1022 937 819 682 541 410 298 207 140 93 + 1022 937 818 681 541 410 297 207 140 93 61 41 29 22 17 15 13 13 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 15 16 18 20 22 25 29 34 42 54 72 99 138 194 268 361 472 595 724 848 955 1034 1074 1068 1014 918 - 793 654 517 395 296 223 176 156 158 180 - 219 273 338 409 479 544 594 625 631 611 + 793 654 517 395 296 222 176 156 158 180 + 219 274 338 409 480 544 594 625 631 611 566 503 428 349 274 207 151 108 76 53 38 28 22 18 16 14 14 14 14 14 15 15 15 16 15 15 14 13 12 11 @@ -71,30 +71,30 @@ 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 10 10 11 12 13 14 15 17 19 22 25 30 38 50 - 68 95 134 188 258 345 444 552 659 757 - 834 880 888 854 783 684 571 455 349 258 + 68 95 135 188 258 345 444 552 660 757 + 834 881 888 854 783 684 571 455 349 258 186 133 96 74 62 60 66 79 98 122 - 150 178 205 226 241 245 238 220 193 163 + 150 178 205 226 241 245 237 219 193 163 132 103 78 59 44 34 28 23 21 20 20 20 21 22 24 26 30 35 43 56 - 75 103 142 194 258 334 415 498 572 630 + 75 103 142 194 258 334 416 498 572 630 663 666 636 578 500 415 332 261 207 172 - 157 162 184 220 267 319 371 417 450 465 - 458 430 384 329 272 219 175 142 123 119 - 129 157 204 271 358 464 582 704 817 910 - 970 988 960 892 801 706 629 587 592 651 - 761 913 1090 1273 1436 1555 1610 1586 1484 1318 + 157 162 184 220 267 319 372 417 450 465 + 458 430 384 329 272 219 174 142 123 119 + 129 157 204 271 358 464 582 704 818 910 + 971 988 960 892 801 706 629 587 592 651 + 761 913 1091 1273 1436 1555 1610 1587 1484 1318 1116 906 711 550 431 357 324 325 353 398 - 451 503 546 572 576 558 520 471 416 360 + 451 504 546 572 576 558 520 471 416 360 306 257 213 175 142 115 95 79 69 62 59 59 61 66 73 84 102 129 173 239 - 337 475 657 884 1146 1426 1701 1939 2110 2185 + 338 475 658 884 1146 1427 1701 1940 2110 2185 2146 1996 1760 1476 1182 911 683 508 388 320 - 300 323 389 496 642 823 1027 1240 1443 1612 - 1726 1769 1732 1620 1445 1230 1002 782 587 427 + 300 323 389 496 643 823 1027 1240 1443 1612 + 1727 1769 1732 1620 1445 1230 1002 782 587 427 304 213 150 108 81 64 53 47 44 42 41 42 43 46 51 59 74 96 130 177 - 238 314 399 489 572 640 682 688 657 593 + 238 314 400 489 572 640 682 688 657 593 506 411 318 237 170 120 83 58 42 32 25 21 19 17 16 15 14 14 13 13 12 12 12 11 11 11 11 11 11 11 @@ -107,13 +107,13 @@ 4 5 5 5 5 5 5 5 6 6 6 7 8 9 11 14 17 22 27 32 37 42 46 49 51 53 59 69 87 116 - 154 204 260 318 371 411 431 425 395 345 - 284 223 166 120 84 57 39 27 20 15 + 155 204 260 318 371 411 431 425 395 344 + 284 222 166 120 84 57 39 27 20 15 13 11 10 9 9 9 8 8 8 8 8 8 8 8 8 9 9 10 12 15 19 25 34 46 61 78 96 113 127 136 137 131 119 103 88 75 67 66 73 89 - 115 149 191 235 278 315 340 350 344 326 + 115 150 191 235 278 315 340 350 344 326 299 267 233 197 163 133 109 94 87 88 97 110 125 139 148 150 143 128 108 87 67 50 36 26 19 14 11 9 7 7 @@ -122,13 +122,13 @@ 13 13 14 15 17 19 20 22 22 21 19 16 14 11 9 7 6 5 4 4 4 4 4 4 4 4 4 4 4 5 - 5 6 7 8 10 13 16 20 23 27 + 5 6 7 8 10 13 16 20 24 27 30 33 34 35 36 38 42 48 58 71 86 101 113 120 119 111 97 80 63 48 35 26 19 15 12 10 10 9 9 9 9 10 10 11 11 12 13 14 15 16 17 19 22 25 29 35 44 57 79 113 - 165 240 339 460 597 737 863 958 1007 1005 + 166 240 339 460 597 737 863 958 1007 1005 963 897 821 741 656 565 468 372 285 211 152 107 76 55 41 32 27 23 21 19 18 18 18 18 20 21 24 26 28 29 @@ -136,126 +136,126 @@ 13 14 17 22 30 40 54 70 88 104 116 122 119 108 92 74 57 43 32 24 19 16 14 14 14 14 15 17 20 24 - 31 40 52 67 83 99 113 122 126 126 - 128 138 161 205 273 364 471 581 677 738 + 31 40 52 67 83 99 113 122 126 127 + 128 138 161 206 274 364 471 582 677 738 749 703 612 499 384 283 203 146 109 89 82 83 89 96 101 101 96 85 72 59 47 38 31 26 25 25 29 35 46 60 - 78 99 121 141 156 164 166 165 162 158 + 78 100 121 141 156 164 167 165 162 158 152 143 128 109 89 70 53 40 31 24 20 18 17 17 17 18 19 21 24 28 - 35 47 66 96 140 200 273 355 434 495 + 35 47 66 96 140 200 274 355 434 495 525 514 464 388 305 227 162 113 78 55 41 33 29 28 28 29 31 34 37 41 - 49 62 82 109 143 181 216 242 253 244 + 49 62 82 109 143 181 216 243 253 244 219 184 149 119 98 87 86 91 101 110 - 117 119 115 111 110 116 131 156 188 223 + 117 119 116 111 110 116 131 156 188 224 259 290 316 338 360 381 395 394 372 329 273 216 166 126 99 85 83 96 122 163 - 216 275 332 376 395 381 339 281 220 165 - 121 89 67 54 47 43 42 42 43 45 + 216 275 333 376 395 381 339 281 220 165 + 121 89 67 54 46 43 42 42 43 45 48 52 58 69 86 113 157 224 318 443 - 594 762 924 1058 1142 1162 1119 1033 934 846 + 595 762 925 1059 1142 1162 1120 1033 934 846 777 721 666 598 513 417 324 244 180 132 100 79 65 58 54 53 55 58 65 75 - 89 108 133 164 204 258 333 440 581 753 - 936 1101 1210 1233 1164 1027 858 688 543 442 + 89 108 133 164 204 258 334 440 582 753 + 937 1102 1210 1233 1164 1027 857 687 543 442 389 383 415 470 528 567 567 523 445 354 267 194 138 98 71 54 44 38 34 32 30 30 31 33 38 47 60 78 98 119 136 146 144 132 115 98 85 76 71 67 63 57 49 41 33 28 23 20 19 18 17 17 18 19 21 24 29 36 48 64 - 84 106 127 143 149 146 137 127 120 119 - 123 128 131 131 131 137 158 204 284 402 - 554 725 885 997 1023 952 806 632 466 328 + 84 106 127 143 149 146 137 127 120 120 + 123 128 131 131 131 137 158 205 284 402 + 555 726 886 997 1024 952 806 632 466 328 224 152 104 75 58 48 42 39 38 37 - 37 39 43 50 64 87 123 174 239 312 - 380 428 440 410 348 274 203 145 102 71 + 37 39 43 50 64 87 123 174 240 312 + 381 428 440 410 348 274 203 145 102 71 52 40 33 29 27 26 26 27 28 30 - 33 38 48 64 91 134 196 277 368 457 + 33 39 48 64 91 134 196 277 369 457 522 543 509 433 340 252 179 125 88 65 52 45 42 39 36 33 30 28 28 30 - 35 43 54 68 82 94 99 96 87 75 - 66 62 67 82 110 149 198 248 288 306 + 35 43 55 68 82 94 99 96 87 75 + 66 62 67 82 110 150 198 248 288 306 295 260 215 171 137 112 94 81 71 66 65 71 83 97 112 121 121 111 93 75 58 46 38 34 35 40 51 68 90 115 137 152 153 140 117 93 72 56 46 41 40 41 43 44 43 41 39 36 35 35 36 38 41 46 53 64 79 102 132 170 - 218 277 354 462 620 843 1125 1429 1689 1826 - 1777 1554 1244 936 681 497 380 318 291 280 + 218 277 354 462 621 844 1125 1429 1690 1826 + 1777 1554 1244 936 681 497 380 317 291 280 271 252 225 195 166 139 114 92 73 59 48 41 36 32 30 29 30 32 36 44 55 69 85 100 110 113 109 100 90 82 - 75 69 61 51 42 34 28 24 21 20 + 75 69 61 51 42 34 27 24 21 20 20 20 19 18 17 15 14 13 12 12 12 12 13 14 15 16 17 18 19 19 20 21 23 27 33 44 63 92 133 186 - 245 300 335 341 316 276 238 211 193 180 + 245 300 336 341 316 276 238 211 193 180 164 142 116 93 76 66 62 64 70 79 90 101 116 138 170 208 245 269 268 240 196 150 109 78 56 41 31 25 22 20 19 18 17 17 16 16 16 17 17 18 19 20 21 23 25 29 34 42 53 70 - 94 127 173 234 310 398 486 553 575 539 - 458 364 282 223 190 179 183 193 198 189 - 168 140 114 95 86 88 101 125 157 191 - 217 227 214 184 148 115 90 73 62 59 - 61 71 92 127 181 256 347 441 516 549 - 524 450 357 270 200 150 119 105 109 131 + 94 127 173 234 310 398 486 554 576 539 + 458 364 281 223 190 179 183 193 198 189 + 168 140 114 95 86 88 101 126 158 191 + 218 227 214 184 148 115 90 73 62 59 + 61 71 92 127 181 256 347 441 517 550 + 524 450 357 269 199 150 119 105 109 131 173 234 311 392 458 487 465 400 316 236 171 122 88 66 53 46 44 46 52 61 72 83 91 92 86 74 61 49 40 34 30 30 33 39 49 63 79 95 106 108 100 85 68 53 42 34 28 25 23 22 22 23 23 25 26 28 31 35 40 48 - 60 79 107 148 205 282 378 486 594 687 - 740 731 655 539 416 311 231 178 149 142 + 60 79 107 148 205 282 378 486 595 687 + 741 731 655 539 416 311 231 178 149 142 154 181 217 252 277 279 256 216 171 131 99 75 58 47 39 35 32 31 31 31 - 32 35 39 47 60 80 111 153 204 256 - 301 325 318 283 233 183 143 114 98 94 - 102 120 146 173 195 203 195 171 140 110 + 32 35 39 47 60 80 111 153 204 257 + 301 325 318 283 233 183 142 114 98 94 + 102 120 146 173 195 204 195 171 140 110 86 67 54 45 40 37 37 39 43 51 - 63 82 109 144 188 236 282 320 340 336 - 307 260 211 167 134 112 102 100 106 119 - 136 159 187 225 278 345 420 489 534 536 - 494 419 337 263 205 164 141 135 144 167 + 63 82 109 144 188 236 283 320 340 336 + 307 260 210 167 134 112 101 100 106 119 + 136 159 187 225 278 345 420 489 534 537 + 494 419 337 263 205 164 141 134 144 167 202 242 281 310 323 320 309 302 305 314 323 322 303 266 219 174 134 103 79 62 49 41 35 31 29 27 25 24 23 23 23 22 23 23 25 26 29 32 36 40 43 45 46 46 47 49 54 63 79 104 - 140 189 249 317 382 433 458 452 418 371 - 325 287 259 241 230 223 215 207 201 202 - 210 225 245 263 275 275 262 240 211 179 + 140 189 250 317 382 433 459 452 418 371 + 325 287 259 241 230 223 215 207 202 202 + 210 226 245 263 275 275 263 240 211 179 149 123 101 86 75 70 69 74 84 103 - 132 173 225 287 352 412 456 474 463 429 - 388 351 327 316 316 325 336 346 350 344 + 132 173 225 287 353 413 457 474 463 429 + 388 351 327 316 317 325 336 346 351 344 323 289 247 204 165 133 108 89 76 66 - 61 58 59 62 69 82 101 129 167 214 - 269 327 380 420 437 430 401 362 326 301 - 292 298 317 343 370 390 396 382 351 310 + 61 58 59 62 70 82 101 129 167 214 + 269 327 380 420 438 430 401 362 326 302 + 292 298 317 343 370 390 396 382 352 310 268 231 203 184 174 173 179 195 221 258 307 365 425 480 519 533 518 476 417 353 290 235 187 149 118 95 78 65 57 51 48 46 47 49 53 59 67 77 88 100 - 114 129 146 167 192 220 251 278 298 306 + 114 129 146 167 192 221 251 278 298 306 298 276 243 206 170 138 111 90 72 59 - 48 41 35 30 27 24 23 21 20 19 + 48 40 35 30 27 24 23 21 20 19 18 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 19 20 20 22 23 25 28 32 37 44 55 69 - 88 114 145 184 228 276 324 370 407 434 - 446 445 432 409 380 345 306 265 224 187 + 88 114 146 184 228 276 325 370 408 434 + 446 445 432 409 380 345 306 265 224 186 154 126 103 85 71 60 52 45 40 37 35 33 32 32 32 33 34 35 37 39 - 41 44 48 53 60 71 86 106 132 164 - 203 248 295 342 385 419 440 446 434 407 + 41 44 48 53 60 71 86 106 132 165 + 204 248 295 342 385 419 441 446 434 408 371 330 290 254 225 203 187 178 175 177 - 183 195 211 230 253 276 299 319 333 338 + 184 195 211 230 253 277 300 319 333 338 332 316 291 261 228 195 165 139 116 97 81 68 57 49 42 36 32 29 26 24 23 22 21 21 21 22 22 23 25 26 @@ -267,12 +267,12 @@ 33 29 26 23 21 19 17 16 15 14 13 13 13 12 12 12 12 12 12 12 13 13 13 13 13 14 14 15 16 17 - 18 20 22 25 29 33 39 46 54 63 - 74 87 100 114 129 143 157 168 178 185 - 189 190 189 184 179 172 166 161 158 158 - 159 163 169 176 185 194 204 214 224 233 - 242 252 261 271 282 294 307 320 332 343 - 352 358 361 359 353 343 329 312 292 271 + 18 20 22 25 29 33 39 46 54 64 + 75 87 100 114 129 143 157 169 178 185 + 190 191 189 185 179 172 166 161 158 158 + 159 163 169 176 185 195 204 214 224 233 + 243 252 261 272 283 295 307 320 333 344 + 353 359 361 359 353 343 329 312 293 271 249 227 205 185 167 151 137 125 115 108 101 96 93 90 87 85 84 82 80 79 76 74 72 70 68 66 65 65 65 66 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.cfl b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.cfl index d3f916287..3e2ed2f01 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.cfl +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.cfl @@ -1,16 +1,16 @@ ! -Title CFL-file generated from FullProf for phase: PbSO4 VARY xyz b BKG blue +Title CFL-file generated from FullProf for phase: PbSO4 ! -Cell 8.47950(14) 5.39725(9) 6.95897(12) 90.0000 90.0000 90.0000 +Cell 8.47951 5.39726 6.95897 90.0000 90.0000 90.0000 ! SpGR P n m a ! ! Atom-strings in the order: Label, Species, x, y, z, Biso, Occ [,2*Spin, charge] -Atom Pb PB+2 0.18752(9) 0.25000 0.16705(14) 1.39(2) 0.50000 -Atom S S+6 0.0655(3) 0.25000 0.6837(4) 0.39(4) 0.50000 -Atom O1 O-2 0.90816(19) 0.25000 0.59544(19) 1.99(3) 0.50000 -Atom O2 O-2 0.19355(18) 0.25000 0.5433(2) 1.48(3) 0.50000 -Atom O3 O-2 0.08109(11) 0.02727(15) 0.80869(14) 1.30(2) 1.00000 +Atom Pb PB+2 0.18752 0.25000 0.16705 1.39017 0.50000 +Atom S S+6 0.06549 0.25000 0.68373 0.39270 0.50000 +Atom O1 O-2 0.90816 0.25000 0.59544 1.99307 0.50000 +Atom O2 O-2 0.19355 0.25000 0.54331 1.47771 0.50000 +Atom O3 O-2 0.08109 0.02727 0.80869 1.30007 1.00000 ! ! Bond_STR instructions DISTANCE diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.dis b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.dis index 20803c0d1..c86b8800b 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.dis +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1.dis @@ -13,18 +13,18 @@ => Content of the FullProf generated CFL file: ! - Title CFL-file generated from FullProf for phase: PbSO4 VARY xyz b BKG blue + Title CFL-file generated from FullProf for phase: PbSO4 ! - Cell 8.47950(14) 5.39725(9) 6.95897(12) 90.0000 90.0000 90.0000 + Cell 8.47951 5.39726 6.95897 90.0000 90.0000 90.0000 ! SpGR P n m a ! ! Atom-strings in the order: Label, Species, x, y, z, Biso, Occ [,2*Spin, charge] - Atom Pb PB+2 0.18752(9) 0.25000 0.16705(14) 1.39(2) 0.50000 - Atom S S+6 0.0655(3) 0.25000 0.6837(4) 0.39(4) 0.50000 - Atom O1 O-2 0.90816(19) 0.25000 0.59544(19) 1.99(3) 0.50000 - Atom O2 O-2 0.19355(18) 0.25000 0.5433(2) 1.48(3) 0.50000 - Atom O3 O-2 0.08109(11) 0.02727(15) 0.80869(14) 1.30(2) 1.00000 + Atom Pb PB+2 0.18752 0.25000 0.16705 1.39017 0.50000 + Atom S S+6 0.06549 0.25000 0.68373 0.39270 0.50000 + Atom O1 O-2 0.90816 0.25000 0.59544 1.99307 0.50000 + Atom O2 O-2 0.19355 0.25000 0.54331 1.47771 0.50000 + Atom O3 O-2 0.08109 0.02727 0.80869 1.30007 1.00000 ! ! Bond_STR instructions DISTANCE @@ -42,33 +42,33 @@ a = 8.4795 b = 5.3973 c = 6.9590 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 318.4841 + Direct Cell Volume = 318.4850 => Reciprocal cell parameters: - a*= 0.117932 b*= 0.185280 c*= 0.143699 + a*= 0.117931 b*= 0.185279 c*= 0.143699 alpha*= 90.000 beta*= 90.000 gamma*= 90.000 Reciprocal Cell Volume = 0.00313987 => Direct and Reciprocal Metric Tensors: GD GR - 71.9019 0.0000 0.0000 0.013908 0.000000 0.000000 - 0.0000 29.1303 0.0000 0.000000 0.034329 0.000000 + 71.9021 0.0000 0.0000 0.013908 0.000000 0.000000 + 0.0000 29.1304 0.0000 0.000000 0.034328 0.000000 0.0000 0.0000 48.4273 0.000000 0.000000 0.020650 => Cartesian frame: z // c; y is in the bc-plane; x is along y ^ z = a* Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix Cr_Orth_cel Orth_Cr_cel - 8.4795 0.0000 0.0000 0.117932 -0.000000 -0.000000 - 0.0000 5.3973 0.0000 0.000000 0.185280 -0.000000 + 8.4795 0.0000 0.0000 0.117931 -0.000000 -0.000000 + 0.0000 5.3973 0.0000 0.000000 0.185279 -0.000000 0.0000 0.0000 6.9590 0.000000 0.000000 0.143699 Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix BL_M BL_Minv - 0.117932 0.000000 0.000000 8.4795 -0.0000 -0.0000 - 0.000000 0.185280 -0.000000 0.0000 5.3972 0.0000 + 0.117931 0.000000 0.000000 8.4795 -0.0000 -0.0000 + 0.000000 0.185279 -0.000000 0.0000 5.3973 0.0000 0.000000 0.000000 0.143699 0.0000 0.0000 6.9590 @@ -123,11 +123,11 @@ Atom Chem x/a y/b z/c Biso Occ Mult =========================================================================== - Pb Pb 0.1875 0.2500 0.1670 1.3900 0.5000 4 None - S S 0.0655 0.2500 0.6837 0.3900 0.5000 4 None - O1 O 0.9082 0.2500 0.5954 1.9900 0.5000 4 None - O2 O 0.1935 0.2500 0.5433 1.4800 0.5000 4 None - O3 O 0.0811 0.0273 0.8087 1.3000 1.0000 8 None + Pb Pb 0.1875 0.2500 0.1670 1.3902 0.5000 4 None + S S 0.0655 0.2500 0.6837 0.3927 0.5000 4 None + O1 O 0.9082 0.2500 0.5954 1.9931 0.5000 4 None + O2 O 0.1935 0.2500 0.5433 1.4777 0.5000 4 None + O3 O 0.0811 0.0273 0.8087 1.3001 1.0000 8 None ------------------------------------------------------------------- @@ -140,20 +140,20 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 1 2 4 ( Pb )-( S ): 3.4179(16) 0.4345 -0.2500 0.1837 (0,0,-1) -x+1/2,-y,z+1/2 - 1 2 4 ( Pb )-( S ): 3.4179(16) 0.4345 0.7500 0.1837 (0,1,-1) -x+1/2,-y,z+1/2 - 1 3 2 ( Pb )-( O1 ): 2.6148(17) 0.4082 0.2500 -0.0954 (-1,0,0) x+1/2,-y+1/2,-z+1/2 - 1 3 3 ( Pb )-( O1 ): 3.2669(9) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 1 3 3 ( Pb )-( O1 ): 3.2669(9) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 1 4 1 ( Pb )-( O2 ): 2.6188(17) 0.1935 0.2500 0.5433 (0,0,0) x,y,z - 1 4 4 ( Pb )-( O2 ): 3.0069(8) 0.3065 -0.2500 0.0433 (0,0,-1) -x+1/2,-y,z+1/2 - 1 4 4 ( Pb )-( O2 ): 3.0069(8) 0.3065 0.7500 0.0433 (0,1,-1) -x+1/2,-y,z+1/2 - 1 5 1 ( Pb )-( O3 ): 2.9118(13) 0.0811 0.0273 -0.1913 (0,0,-1) x,y,z - 1 5 3 ( Pb )-( O3 ): 2.7305(11) -0.0811 0.5273 0.1913 (0,0,1) -x,y+1/2,-z - 1 5 4 ( Pb )-( O3 ): 2.6572(11) 0.4189 -0.0273 0.3087 (0,0,-1) -x+1/2,-y,z+1/2 - 1 5 5 ( Pb )-( O3 ): 2.7305(11) -0.0811 -0.0273 0.1913 (0,0,1) -x,-y,-z - 1 5 6 ( Pb )-( O3 ): 2.6572(11) 0.4189 0.5273 0.3087 (0,0,-1) -x+1/2,y+1/2,z+1/2 - 1 5 7 ( Pb )-( O3 ): 2.9118(13) 0.0811 0.4727 -0.1913 (0,0,-1) x,-y+1/2,z + 1 2 4 ( Pb )-( S ): 3.41795 0.4345 -0.2500 0.1837 (0,0,-1) -x+1/2,-y,z+1/2 + 1 2 4 ( Pb )-( S ): 3.41795 0.4345 0.7500 0.1837 (0,1,-1) -x+1/2,-y,z+1/2 + 1 3 2 ( Pb )-( O1 ): 2.61477 0.4082 0.2500 -0.0954 (-1,0,0) x+1/2,-y+1/2,-z+1/2 + 1 3 3 ( Pb )-( O1 ): 3.26691 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 1 3 3 ( Pb )-( O1 ): 3.26691 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 1 4 1 ( Pb )-( O2 ): 2.61888 0.1935 0.2500 0.5433 (0,0,0) x,y,z + 1 4 4 ( Pb )-( O2 ): 3.00684 0.3065 -0.2500 0.0433 (0,0,-1) -x+1/2,-y,z+1/2 + 1 4 4 ( Pb )-( O2 ): 3.00684 0.3065 0.7500 0.0433 (0,1,-1) -x+1/2,-y,z+1/2 + 1 5 1 ( Pb )-( O3 ): 2.91182 0.0811 0.0273 -0.1913 (0,0,-1) x,y,z + 1 5 3 ( Pb )-( O3 ): 2.73054 -0.0811 0.5273 0.1913 (0,0,1) -x,y+1/2,-z + 1 5 4 ( Pb )-( O3 ): 2.65721 0.4189 -0.0273 0.3087 (0,0,-1) -x+1/2,-y,z+1/2 + 1 5 5 ( Pb )-( O3 ): 2.73054 -0.0811 -0.0273 0.1913 (0,0,1) -x,-y,-z + 1 5 6 ( Pb )-( O3 ): 2.65721 0.4189 0.5273 0.3087 (0,0,-1) -x+1/2,y+1/2,z+1/2 + 1 5 7 ( Pb )-( O3 ): 2.91182 0.0811 0.4727 -0.1913 (0,0,-1) x,-y+1/2,z ------------------------------------------------------------------- @@ -166,15 +166,15 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 2 1 4 ( S )-( Pb ): 3.4179(16) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 2 1 4 ( S )-( Pb ): 3.4179(16) 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 - 2 3 1 ( S )-( O1 ): 1.469(3) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 2 3 2 ( S )-( O1 ): 3.287(3) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 2 3 3 ( S )-( O1 ): 3.3325(18) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 2 3 3 ( S )-( O1 ): 3.3325(18) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 2 4 1 ( S )-( O2 ): 1.461(3) 0.1935 0.2500 0.5433 (0,0,0) x,y,z - 2 5 1 ( S )-( O3 ): 1.4897(19) 0.0811 0.0273 0.8087 (0,0,0) x,y,z - 2 5 7 ( S )-( O3 ): 1.4897(19) 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z + 2 1 4 ( S )-( Pb ): 3.41795 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 2 1 4 ( S )-( Pb ): 3.41795 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 + 2 3 1 ( S )-( O1 ): 1.46876 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 2 3 2 ( S )-( O1 ): 3.28703 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 2 3 3 ( S )-( O1 ): 3.33268 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 2 3 3 ( S )-( O1 ): 3.33268 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 2 4 1 ( S )-( O2 ): 1.46083 0.1935 0.2500 0.5433 (0,0,0) x,y,z + 2 5 1 ( S )-( O3 ): 1.48957 0.0811 0.0273 0.8087 (0,0,0) x,y,z + 2 5 7 ( S )-( O3 ): 1.48957 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z ------------------------------------------------------------------- @@ -187,25 +187,25 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 3 1 2 ( O1 )-( Pb ): 2.6148(17) 0.6875 0.2500 0.3329 (0,0,0) x+1/2,-y+1/2,-z+1/2 - 3 1 3 ( O1 )-( Pb ): 3.2669(9) 0.8125 -0.2500 0.8329 (1,-1,1) -x,y+1/2,-z - 3 1 3 ( O1 )-( Pb ): 3.2669(9) 0.8125 0.7500 0.8329 (1,0,1) -x,y+1/2,-z - 3 2 1 ( O1 )-( S ): 1.469(3) 1.0655 0.2500 0.6837 (1,0,0) x,y,z - 3 2 2 ( O1 )-( S ): 3.287(3) 0.5655 0.2500 0.8163 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 2 3 ( O1 )-( S ): 3.3325(18) 0.9345 -0.2500 0.3163 (1,-1,1) -x,y+1/2,-z - 3 2 3 ( O1 )-( S ): 3.3325(18) 0.9345 0.7500 0.3163 (1,0,1) -x,y+1/2,-z - 3 3 3 ( O1 )-( O1 ): 3.3872(13) 1.0918 -0.2500 0.4046 (2,-1,1) -x,y+1/2,-z - 3 3 3 ( O1 )-( O1 ): 3.3872(13) 1.0918 0.7500 0.4046 (2,0,1) -x,y+1/2,-z - 3 4 1 ( O1 )-( O2 ): 2.447(2) 1.1935 0.2500 0.5433 (1,0,0) x,y,z - 3 4 2 ( O1 )-( O2 ): 3.104(2) 0.6935 0.2500 0.9567 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 4 3 ( O1 )-( O2 ): 2.9931(9) 0.8065 -0.2500 0.4567 (1,-1,1) -x,y+1/2,-z - 3 4 3 ( O1 )-( O2 ): 2.9931(9) 0.8065 0.7500 0.4567 (1,0,1) -x,y+1/2,-z - 3 5 1 ( O1 )-( O3 ): 2.4078(16) 1.0811 0.0273 0.8087 (1,0,0) x,y,z - 3 5 2 ( O1 )-( O3 ): 3.0955(17) 0.5811 0.4727 0.6913 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 5 3 ( O1 )-( O3 ): 3.1870(15) 0.9189 0.5273 0.1913 (1,0,1) -x,y+1/2,-z - 3 5 5 ( O1 )-( O3 ): 3.1870(15) 0.9189 -0.0273 0.1913 (1,0,1) -x,-y,-z - 3 5 7 ( O1 )-( O3 ): 2.4078(16) 1.0811 0.4727 0.8087 (1,0,0) x,-y+1/2,z - 3 5 8 ( O1 )-( O3 ): 3.0955(17) 0.5811 0.0273 0.6913 (0,0,1) x+1/2,y,-z+1/2 + 3 1 2 ( O1 )-( Pb ): 2.61477 0.6875 0.2500 0.3329 (0,0,0) x+1/2,-y+1/2,-z+1/2 + 3 1 3 ( O1 )-( Pb ): 3.26691 0.8125 -0.2500 0.8329 (1,-1,1) -x,y+1/2,-z + 3 1 3 ( O1 )-( Pb ): 3.26691 0.8125 0.7500 0.8329 (1,0,1) -x,y+1/2,-z + 3 2 1 ( O1 )-( S ): 1.46876 1.0655 0.2500 0.6837 (1,0,0) x,y,z + 3 2 2 ( O1 )-( S ): 3.28703 0.5655 0.2500 0.8163 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 2 3 ( O1 )-( S ): 3.33268 0.9345 -0.2500 0.3163 (1,-1,1) -x,y+1/2,-z + 3 2 3 ( O1 )-( S ): 3.33268 0.9345 0.7500 0.3163 (1,0,1) -x,y+1/2,-z + 3 3 3 ( O1 )-( O1 ): 3.38717 1.0918 -0.2500 0.4046 (2,-1,1) -x,y+1/2,-z + 3 3 3 ( O1 )-( O1 ): 3.38717 1.0918 0.7500 0.4046 (2,0,1) -x,y+1/2,-z + 3 4 1 ( O1 )-( O2 ): 2.44701 1.1935 0.2500 0.5433 (1,0,0) x,y,z + 3 4 2 ( O1 )-( O2 ): 3.10346 0.6935 0.2500 0.9567 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 4 3 ( O1 )-( O2 ): 2.99311 0.8065 -0.2500 0.4567 (1,-1,1) -x,y+1/2,-z + 3 4 3 ( O1 )-( O2 ): 2.99311 0.8065 0.7500 0.4567 (1,0,1) -x,y+1/2,-z + 3 5 1 ( O1 )-( O3 ): 2.40782 1.0811 0.0273 0.8087 (1,0,0) x,y,z + 3 5 2 ( O1 )-( O3 ): 3.09547 0.5811 0.4727 0.6913 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 5 3 ( O1 )-( O3 ): 3.18701 0.9189 0.5273 0.1913 (1,0,1) -x,y+1/2,-z + 3 5 5 ( O1 )-( O3 ): 3.18701 0.9189 -0.0273 0.1913 (1,0,1) -x,-y,-z + 3 5 7 ( O1 )-( O3 ): 2.40782 1.0811 0.4727 0.8087 (1,0,0) x,-y+1/2,z + 3 5 8 ( O1 )-( O3 ): 3.09547 0.5811 0.0273 0.6913 (0,0,1) x+1/2,y,-z+1/2 ------------------------------------------------------------------- @@ -218,18 +218,18 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 4 1 1 ( O2 )-( Pb ): 2.6188(17) 0.1875 0.2500 0.1670 (0,0,0) x,y,z - 4 1 4 ( O2 )-( Pb ): 3.0069(8) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 4 1 4 ( O2 )-( Pb ): 3.0069(8) 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 - 4 2 1 ( O2 )-( S ): 1.461(3) 0.0655 0.2500 0.6837 (0,0,0) x,y,z - 4 3 1 ( O2 )-( O1 ): 2.447(2) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 4 3 2 ( O2 )-( O1 ): 3.104(2) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 4 3 3 ( O2 )-( O1 ): 2.9931(9) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 4 3 3 ( O2 )-( O1 ): 2.9931(9) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 4 5 1 ( O2 )-( O3 ): 2.4011(15) 0.0811 0.0273 0.8087 (0,0,0) x,y,z - 4 5 4 ( O2 )-( O3 ): 2.9252(16) 0.4189 -0.0273 0.3087 (0,0,-1) -x+1/2,-y,z+1/2 - 4 5 6 ( O2 )-( O3 ): 2.9252(16) 0.4189 0.5273 0.3087 (0,0,-1) -x+1/2,y+1/2,z+1/2 - 4 5 7 ( O2 )-( O3 ): 2.4011(15) 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z + 4 1 1 ( O2 )-( Pb ): 2.61888 0.1875 0.2500 0.1670 (0,0,0) x,y,z + 4 1 4 ( O2 )-( Pb ): 3.00684 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 4 1 4 ( O2 )-( Pb ): 3.00684 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 + 4 2 1 ( O2 )-( S ): 1.46083 0.0655 0.2500 0.6837 (0,0,0) x,y,z + 4 3 1 ( O2 )-( O1 ): 2.44701 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 4 3 2 ( O2 )-( O1 ): 3.10346 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 4 3 3 ( O2 )-( O1 ): 2.99311 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 4 3 3 ( O2 )-( O1 ): 2.99311 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 4 5 1 ( O2 )-( O3 ): 2.40105 0.0811 0.0273 0.8087 (0,0,0) x,y,z + 4 5 4 ( O2 )-( O3 ): 2.92523 0.4189 -0.0273 0.3087 (0,0,-1) -x+1/2,-y,z+1/2 + 4 5 6 ( O2 )-( O3 ): 2.92523 0.4189 0.5273 0.3087 (0,0,-1) -x+1/2,y+1/2,z+1/2 + 4 5 7 ( O2 )-( O3 ): 2.40105 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z ------------------------------------------------------------------- @@ -242,18 +242,18 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 5 1 1 ( O3 )-( Pb ): 2.9118(13) 0.1875 0.2500 1.1671 (0,0,1) x,y,z - 5 1 3 ( O3 )-( Pb ): 2.7305(11) -0.1875 -0.2500 0.8329 (0,-1,1) -x,y+1/2,-z - 5 1 4 ( O3 )-( Pb ): 2.6572(11) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 5 2 1 ( O3 )-( S ): 1.4897(19) 0.0655 0.2500 0.6837 (0,0,0) x,y,z - 5 3 1 ( O3 )-( O1 ): 2.4078(16) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 5 3 2 ( O3 )-( O1 ): 3.0955(17) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 5 3 3 ( O3 )-( O1 ): 3.1870(15) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 5 4 1 ( O3 )-( O2 ): 2.4011(15) 0.1935 0.2500 0.5433 (0,0,0) x,y,z - 5 4 4 ( O3 )-( O2 ): 2.9252(16) 0.3065 -0.2500 1.0433 (0,0,0) -x+1/2,-y,z+1/2 - 5 5 5 ( O3 )-( O3 ): 3.0112(14) -0.0811 -0.0273 1.1913 (0,0,2) -x,-y,-z - 5 5 7 ( O3 )-( O3 ): 2.9930(11) 0.0811 -0.5273 0.8087 (0,-1,0) x,-y+1/2,z - 5 5 7 ( O3 )-( O3 ): 2.4043(11) 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z + 5 1 1 ( O3 )-( Pb ): 2.91182 0.1875 0.2500 1.1671 (0,0,1) x,y,z + 5 1 3 ( O3 )-( Pb ): 2.73054 -0.1875 -0.2500 0.8329 (0,-1,1) -x,y+1/2,-z + 5 1 4 ( O3 )-( Pb ): 2.65721 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 5 2 1 ( O3 )-( S ): 1.48957 0.0655 0.2500 0.6837 (0,0,0) x,y,z + 5 3 1 ( O3 )-( O1 ): 2.40782 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 5 3 2 ( O3 )-( O1 ): 3.09547 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 5 3 3 ( O3 )-( O1 ): 3.18701 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 5 4 1 ( O3 )-( O2 ): 2.40105 0.1935 0.2500 0.5433 (0,0,0) x,y,z + 5 4 4 ( O3 )-( O2 ): 2.92523 0.3065 -0.2500 1.0433 (0,0,0) -x+1/2,-y,z+1/2 + 5 5 5 ( O3 )-( O3 ): 3.01123 -0.0811 -0.0273 1.1913 (0,0,2) -x,-y,-z + 5 5 7 ( O3 )-( O3 ): 2.99300 0.0811 -0.5273 0.8087 (0,-1,0) x,-y+1/2,z + 5 5 7 ( O3 )-( O3 ): 2.40426 0.0811 0.4727 0.8087 (0,0,0) x,-y+1/2,z ------------------------------------------------ {--- BOND-VALENCE AND POLYHEDRA DISTORTIONS ---} @@ -274,23 +274,23 @@ => Bond-valence and coordination of atom: Pb occupancy: 1.000( 0) ------------------------------------------------------------------- - (Pb )-(O1 ) : 2.6148( 17) 0.264( 1) - (Pb )-(O2 ) : 2.6188( 17) 0.262( 1) - (Pb )-(O2 ) : 3.0069( 8) 0.119( 0) - (Pb )-(O2 ) : 3.0069( 8) 0.119( 0) - (Pb )-(O3 ) : 2.9118( 13) 0.144( 0) - (Pb )-(O3 ) : 2.7305( 11) 0.209( 0) - (Pb )-(O3 ) : 2.6572( 11) 0.242( 1) - (Pb )-(O3 ) : 2.7305( 11) 0.209( 0) - (Pb )-(O3 ) : 2.6572( 11) 0.242( 1) - (Pb )-(O3 ) : 2.9118( 13) 0.144( 0) + (Pb )-(O1 ) : 2.6148( 0) 0.264( 0) + (Pb )-(O2 ) : 2.6189( 0) 0.262( 0) + (Pb )-(O2 ) : 3.0068( 0) 0.119( 0) + (Pb )-(O2 ) : 3.0068( 0) 0.119( 0) + (Pb )-(O3 ) : 2.9118( 0) 0.144( 0) + (Pb )-(O3 ) : 2.7305( 0) 0.209( 0) + (Pb )-(O3 ) : 2.6572( 0) 0.242( 0) + (Pb )-(O3 ) : 2.7305( 0) 0.209( 0) + (Pb )-(O3 ) : 2.6572( 0) 0.242( 0) + (Pb )-(O3 ) : 2.9118( 0) 0.144( 0) Coordination number: 10 Eff.Coor. number: 10.00 for atom: Pb - Average distance : 2.7846( 4) Distortion: 29.119 xE-04 + Average distance : 2.7846( 0) Distortion: 29.115 xE-04 Predicted distance: 2.7516 Single bond-valence S= 0.200 Valence: 2.000 - Sums: 1.955( 2) - Deviation from the Valence Sum Rule (r1,%dev): -0.045 2.232 + Sums: 1.955( 0) + Deviation from the Valence Sum Rule (r1,%dev): -0.045 2.234 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.056 {r2=>rms} @@ -300,19 +300,19 @@ => Bond-valence and coordination of atom: S occupancy: 1.000( 0) ------------------------------------------------------------------- - (S )-(O1 ) : 1.4688( 30) 1.521( 12) - (S )-(O2 ) : 1.4607( 30) 1.555( 13) - (S )-(O3 ) : 1.4897( 19) 1.438( 7) - (S )-(O3 ) : 1.4897( 19) 1.438( 7) + (S )-(O1 ) : 1.4688( 0) 1.521( 0) + (S )-(O2 ) : 1.4608( 0) 1.554( 0) + (S )-(O3 ) : 1.4896( 0) 1.438( 0) + (S )-(O3 ) : 1.4896( 0) 1.438( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: S - Average distance : 1.4772( 13) Distortion: 0.751 xE-04 + Average distance : 1.4772( 0) Distortion: 0.737 xE-04 Predicted distance: 1.4740 Single bond-valence S= 1.500 Valence: 6.000 - Sums: 5.952( 21) - Deviation from the Valence Sum Rule (r1,%dev): -0.048 0.807 + Sums: 5.952( 0) + Deviation from the Valence Sum Rule (r1,%dev): -0.048 0.804 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} - Deviation from the Equal Valence Rule (r2): 0.052 + Deviation from the Equal Valence Rule (r2): 0.051 {r2=>rms} @@ -320,15 +320,15 @@ => Bond-valence and coordination of atom: O1 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O1 )-(Pb ) : 2.6148( 17) 0.264( 1) - (O1 )-(S ) : 1.4688( 30) 1.521( 12) + (O1 )-(Pb ) : 2.6148( 0) 0.264( 0) + (O1 )-(S ) : 1.4688( 0) 1.521( 0) Coordination number: 2 Eff.Coor. number: 2.00 for atom: O1 - Average distance : 2.0418( 17) Distortion: 787.611 xE-04 + Average distance : 2.0418( 0) Distortion: 787.596 xE-04 Predicted distance: 1.6240 Single bond-valence S= 1.000 Valence: -2.000 - Sums: 1.786( 12) - Deviation from the Valence Sum Rule (r1,%dev): -0.214 10.711 + Sums: 1.786( 0) + Deviation from the Valence Sum Rule (r1,%dev): -0.214 10.714 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.628 {r2=>rms} @@ -338,17 +338,17 @@ => Bond-valence and coordination of atom: O2 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O2 )-(Pb ) : 2.6188( 17) 0.262( 1) - (O2 )-(Pb ) : 3.0069( 8) 0.119( 0) - (O2 )-(Pb ) : 3.0069( 8) 0.119( 0) - (O2 )-(S ) : 1.4607( 30) 1.555( 13) + (O2 )-(Pb ) : 2.6189( 0) 0.262( 0) + (O2 )-(Pb ) : 3.0068( 0) 0.119( 0) + (O2 )-(Pb ) : 3.0068( 0) 0.119( 0) + (O2 )-(S ) : 1.4608( 0) 1.554( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: O2 - Average distance : 2.5233( 9) Distortion: 630.574 xE-04 + Average distance : 2.5233( 0) Distortion: 630.414 xE-04 Predicted distance: 1.8805 Single bond-valence S= 0.500 Valence: -2.000 - Sums: 2.055( 13) - Deviation from the Valence Sum Rule (r1,%dev): 0.055 2.739 + Sums: 2.054( 0) + Deviation from the Valence Sum Rule (r1,%dev): 0.054 2.705 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.604 {r2=>rms} @@ -358,17 +358,17 @@ => Bond-valence and coordination of atom: O3 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O3 )-(Pb ) : 2.9118( 13) 0.144( 0) - (O3 )-(Pb ) : 2.7305( 11) 0.209( 0) - (O3 )-(Pb ) : 2.6572( 11) 0.242( 1) - (O3 )-(S ) : 1.4897( 19) 1.438( 7) + (O3 )-(Pb ) : 2.9118( 0) 0.144( 0) + (O3 )-(Pb ) : 2.7305( 0) 0.209( 0) + (O3 )-(Pb ) : 2.6572( 0) 0.242( 0) + (O3 )-(S ) : 1.4896( 0) 1.438( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: O3 - Average distance : 2.4473( 7) Distortion: 524.725 xE-04 + Average distance : 2.4473( 0) Distortion: 524.828 xE-04 Predicted distance: 1.8805 Single bond-valence S= 0.500 Valence: -2.000 - Sums: 2.033( 7) - Deviation from the Valence Sum Rule (r1,%dev): 0.033 1.660 + Sums: 2.034( 0) + Deviation from the Valence Sum Rule (r1,%dev): 0.034 1.682 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.538 {r2=>rms} diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1_sum.bvs b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1_sum.bvs index 86f4549e0..1154a7adb 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1_sum.bvs +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv-asym_empir_pbso4/pbso4_1_sum.bvs @@ -1,11 +1,11 @@ Subroutine Calc_BVS (JRC-LLB, version: March-2005) Title: Summary of Bond-Valence calculations for file: pbso4_1.cfl Atom Coord D_aver Sigm Distort(x10-4) Valence BVSum(Sigma) - Pb 10.00 2.7846( 4) 29.119 2.000 1.955( 2) - S 4.00 1.4772( 13) 0.751 6.000 5.952( 21) - O1 2.00 2.0418( 17) 787.611 -2.000 1.786( 12) - O2 4.00 2.5233( 9) 630.574 -2.000 2.055( 13) - O3 4.00 2.4473( 7) 524.725 -2.000 2.033( 7) + Pb 10.00 2.7846( 0) 29.115 2.000 1.955( 0) + S 4.00 1.4772( 0) 0.737 6.000 5.952( 0) + O1 2.00 2.0418( 0) 787.596 -2.000 1.786( 0) + O2 4.00 2.5233( 0) 630.414 -2.000 2.054( 0) + O3 4.00 2.4473( 0) 524.828 -2.000 2.034( 0) => Old Global Instability Index ( GII=SQRT{SUM{|BVS-abs(q)|^2}/Num_Atoms} ) = 10.42 /100 => Normalized GII(a)= SUM {|BVS-abs(q)| *mult} /N_Atoms_UCell = 7.14 /100 => Normalized GII(b)= SUM {|BVS-abs(q)| *mult/abs(q)}/N_Atoms_UCell = 3.30 % diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.bac b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.bac new file mode 100644 index 000000000..227df724e --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.bac @@ -0,0 +1,3093 @@ +! 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174.5658 + 163.9796 174.5652 + 164.0296 174.5645 + 164.0796 174.5639 + 164.1296 174.5632 + 164.1796 174.5626 + 164.2296 174.5626 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.out b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.out index 21387a7d4..bdf0d2a10 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.out +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 07/06/2026 Time: 23:21:46.649 + Date: 09/06/2026 Time: 12:42:02.352 => PCR file code: lbco - => DAT file code: lbco.dat -> Relative contribution: 1.0000 + => DAT file code: lbco -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -38,6 +38,7 @@ ==> INPUT/OUTPUT OPTIONS: => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac => Generate file *.PRF for plot => Output Integrated Intensities => Generate new input file *.PCR @@ -54,7 +55,7 @@ => Number of cycles: 500 => Relaxation factors ==> for coordinates: 0.20 => for anisotropic temperature factors: 0.20 - => for halfwidth/strain/size parameters: 0.20 + => for halfwidth/strain/size/further parameters: 0.20 => for lattice constants and propagation vectors: 0.20 => EPS-value for convergence: 0.1 @@ -63,13 +64,13 @@ 0.0000 5.0000 165.0000 180.0000 - => Number of Least-Squares parameters varied: 10 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: 0.6226 101.0000 + => Zero-point: 0.6204 0.0000 => Perpendicular Displacement parameter and code: 0.00 0.00 => Parallel Displacement parameter and code: 0.00 0.00 @@ -271,39 +272,39 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - La La 0.00000 0.00000 0.00000 0.57621 0.01042 0 0 0 1 - Codes: 0.00000 0.00000 0.00000 11.00000 0.00000 - Ba Ba 0.00000 0.00000 0.00000 0.57621 0.01042 0 0 0 1 - Codes: 0.00000 0.00000 0.00000 11.00000 0.00000 - Co Co 0.50000 0.50000 0.50000 0.26016 0.02083 0 0 0 1 - Codes: 0.00000 0.00000 0.00000 21.00000 0.00000 - O O 0.00000 0.50000 0.50000 1.36617 0.06116 0 0 0 3 - Codes: 0.00000 0.00000 0.00000 31.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + La La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Ba Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Co Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 3 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) The phase contains sites partially occupied -> Atom: La , Chemical element: LA Atomic Mass: 138.9055 -> Atom: Ba , Chemical element: BA Atomic Mass: 137.3400 -> Atom: Co , Chemical element: CO Atomic Mass: 58.9332 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The suggested value of ATZ is 244.14 - This value will be used for quantitative analysis and ouput to the PCR/NEW file + => The given value of ATZ is 244.14 the program has calculated: 244.14 + The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: 0.5000 La + 0.5000 Ba + 0.9995 Co + 2.9347 O => The normalized site occupation numbers in % are: 50.0000 La : 50.0000 Ba : 99.9520 Co : 97.8247 O - => The density (volumic mass) of the compound is: 6.878 g/cm3 + => The density (volumic mass) of the compound is: 6.879 g/cm3 =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 9.40592 + => Overall scale factor: 9.40587 => ETA (p-Voigt) OR M (Pearson VII): 0.0000 => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.08171 -0.11545 0.12102 - => X and Y parameters: 0.0000 0.0832 - => Direct cell parameters: 3.8909 3.8909 3.8909 90.0000 90.0000 90.0000 + => Halfwidth U,V,W: 0.08155 -0.11535 0.12112 + => X and Y parameters: 0.0000 0.0830 + => Direct cell parameters: 3.8908 3.8908 3.8908 90.0000 90.0000 90.0000 => Preferred orientation parameters: 0.0000 0.0000 => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 @@ -314,12 +315,12 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Overall scale factor: 51.000 + => Overall scale factor: 0.000 => ETA (p-Voigt) OR M (Pearson VII): 0.000 => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 61.000 71.000 81.000 - => X and Y parameters: 0.000 91.000 - => Direct cell parameters: 41.000 41.000 41.000 0.000 0.000 0.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 + => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 => Preferred orientation parameters: 0.000 0.000 => Asymmetry parameters : 0.000 0.000 0.000 0.000 => Strain parameters : 0.000 0.000 0.000 @@ -332,36 +333,36 @@ => Direct cell parameters: - a = 3.8909 b = 3.8909 c = 3.8909 + a = 3.8908 b = 3.8908 c = 3.8908 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 58.9027 + Direct Cell Volume = 58.8997 => Reciprocal cell parameters: - a*= 0.257013 b*= 0.257013 c*= 0.257013 + a*= 0.257017 b*= 0.257017 c*= 0.257017 alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.01697714 + Reciprocal Cell Volume = 0.01697800 => Direct and Reciprocal Metric Tensors: GD GR - 15.1388 0.0000 0.0000 0.066056 0.000000 0.000000 - 0.0000 15.1388 0.0000 0.000000 0.066056 0.000000 - 0.0000 0.0000 15.1388 0.000000 0.000000 0.066056 + 15.1382 0.0000 0.0000 0.066058 0.000000 0.000000 + 0.0000 15.1382 0.0000 0.000000 0.066058 0.000000 + 0.0000 0.0000 15.1382 0.000000 0.000000 0.066058 => Cartesian frame: x // a; z is along c*; y is within the ab-plane Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix Cr_Orth_cel Orth_Cr_cel - 3.8909 0.0000 0.0000 0.257013 -0.000000 -0.000000 - 0.0000 3.8909 0.0000 0.000000 0.257013 -0.000000 - 0.0000 0.0000 3.8909 0.000000 0.000000 0.257013 + 3.8908 0.0000 0.0000 0.257017 -0.000000 -0.000000 + 0.0000 3.8908 0.0000 0.000000 0.257017 -0.000000 + 0.0000 0.0000 3.8908 0.000000 0.000000 0.257017 Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix BL_M BL_Minv - 0.257013 0.000000 0.000000 3.8909 -0.0000 -0.0000 - 0.000000 0.257013 -0.000000 0.0000 3.8909 0.0000 - 0.000000 0.000000 0.257013 0.0000 0.0000 3.8909 + 0.257017 0.000000 0.000000 3.8908 -0.0000 -0.0000 + 0.000000 0.257017 -0.000000 0.0000 3.8908 0.0000 + 0.000000 0.000000 0.257017 0.0000 0.0000 3.8908 => Laue symmetry m-3m will be used to generate HKL for pattern# 1 => Reflections generated between S(1/d)min: 0.1202 A-1 and S(1/d)max: 1.3387 A-1 @@ -376,21 +377,6 @@ Ba 0.5070 Co 0.2490 O 0.5803 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Biso_La_ph1 0.57621002 - -> Parameter number 2 -> Symbolic Name: Biso_Co_ph1 0.26016000 - -> Parameter number 3 -> Symbolic Name: Biso_O_ph1 1.3661700 - -> Parameter number 4 -> Symbolic Name: Cell_A_ph1_pat1 3.8908560 - -> Parameter number 5 -> Symbolic Name: Scale_ph1_pat1 9.4059200 - -> Parameter number 6 -> Symbolic Name: U-Cagl_ph1_pat1 0.81712000E-01 - -> Parameter number 7 -> Symbolic Name: V-Cagl_ph1_pat1 -0.11544900 - -> Parameter number 8 -> Symbolic Name: W-Cagl_ph1_pat1 0.12102100 - -> Parameter number 9 -> Symbolic Name: Y-cos_ph1_pat1 0.83237998E-01 - -> Parameter number 10 -> Symbolic Name: Zero_pat1 0.62260002 => Optimizations for routine tasks applied: @@ -398,41 +384,41 @@ - Standard deviations have to be multiplied by: 1.4020 + Standard deviations have to be multiplied by: 1.4021 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - => CYCLE No.: 31 + => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: LBCO - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: LBCO + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57499 0.00000 0.02737 0.01042 0.00000 0.00000 - Ba 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57499 0.00000 0.02737 0.01042 0.00000 0.00000 - Co 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.26014 0.00000 0.05554 0.02083 0.00000 0.00000 - O 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 1.36658 0.00000 0.01587 0.06116 0.00000 0.00000 + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57511 0.00000 0.00000 0.01042 0.00000 0.00000 + Ba 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57511 0.00000 0.00000 0.01042 0.00000 0.00000 + Co 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.26023 0.00000 0.00000 0.02083 0.00000 0.00000 + O 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 1.36662 0.00000 0.00000 0.06116 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor: 9.405646324 0.000000000 0.053800959 + => Overall scale factor: 9.405870438 0.000000000 0.000000000 => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 => Overall tem. factor: 0.000000 0.000000 0.000000 => Halfwidth parameters: - 0.081547 0.000000 0.003086 - -0.115345 0.000000 0.006655 - 0.121119 0.000000 0.003214 + 0.081547 0.000000 0.000000 + -0.115345 0.000000 0.000000 + 0.121125 0.000000 0.000000 => Cell parameters: - 3.890790 0.000000 0.000019 - 3.890790 0.000000 0.000019 - 3.890790 0.000000 0.000019 + 3.890790 0.000000 0.000000 + 3.890790 0.000000 0.000000 + 3.890790 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -446,7 +432,7 @@ 0.000000 0.000000 0.000000 => X and Y parameters: 0.000000 0.000000 0.000000 - 0.083044 0.000000 0.001898 + 0.083038 0.000000 0.000000 => Strain parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -461,113 +447,103 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: 0.6204 0.0000 0.0010 + => Zero-point: 0.6204 0.0000 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 5.62 7.22 Chi2: 1.29 DW-Stat.: 1.5702 Patt#: 1 - => Expected : 6.35 1.8947 - => Deviance : 0.379E+04 Dev*: 1.230 + => R-Factors: 5.62 7.22 Chi2: 1.29 DW-Stat.: 1.5701 Patt#: 1 + => Expected : 6.36 1.8882 + => Deviance : 0.379E+04 Dev*: 1.227 => GoF-index: 1.1 Sqrt(Residual/N) - => N-P+C: 3081 + => N-P+C: 3091 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.4041E+05 0.7196E+06 0.7161E+06 0.7638E+06 3985. 0.3301E+11 + 0.4041E+05 0.7196E+06 0.7162E+06 0.7638E+06 3985. 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 21.2 16.1 14.2 1.293 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 21.2 16.1 14.2 1.289 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1907E+06 0.1533E+06 - => N-sigma of the GoF: 11.515 + => N-sigma of the GoF: 11.372 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 5.61 7.22 Chi2: 1.30 DW-Stat.: 1.5809 Patt#: - => Expected : 6.34 1.8942 - => Deviance : 0.376E+04 Dev*: 1.233 + => R-Factors: 5.61 7.22 Chi2: 1.29 DW-Stat.: 1.5808 Patt#: + => Expected : 6.35 1.8877 + => Deviance : 0.376E+04 Dev*: 1.229 => GoF-index: 1.1 Sqrt(Residual/N) - => N-P+C: 3051 + => N-P+C: 3061 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.4010E+05 0.7145E+06 0.7113E+06 0.7588E+06 3958. 0.3301E+11 + 0.4010E+05 0.7145E+06 0.7113E+06 0.7588E+06 3958. 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 21.0 16.1 14.1 1.297 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 21.0 16.1 14.1 1.293 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1906E+06 0.1533E+06 - => N-sigma of the GoF: 11.608 + => N-sigma of the GoF: 11.465 - => Global user-weigthed Chi2 (Bragg contrib.): 1.31 + => Global user-weigthed Chi2 (Bragg contrib.): 1.30 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: LBCO - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: LBCO + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 1 1 1 0 0 6 0.365206 22.138 16.0 2.4 9.375 0.318864 0.084620 0.292279 3.890790 82.932671 - 2 1 1 1 0 12 0.355723 31.509 101.2 101.4 6.824 0.308331 0.086287 0.304865 2.751204 84.566650 - 3 1 1 1 1 8 0.349464 38.846 1428.6 1496.4 11.291 0.300975 0.088057 0.315689 2.246349 38.356071 - 4 1 2 0 0 6 0.345037 45.161 1231.9 1240.3 10.845 0.295387 0.089941 0.325627 1.945395 22.036751 - 5 1 2 1 0 24 0.341942 50.847 9.1 10.3 2.527 0.291060 0.091950 0.334990 1.740014 72.093254 - 6 1 2 1 1 24 0.339962 56.105 81.3 75.9 5.333 0.287766 0.094101 0.343911 1.588408 61.482910 - 7 1 2 2 0 12 0.339065 65.781 1180.0 1179.6 11.692 0.283954 0.098898 0.360602 1.375602 24.231371 - 8 1 2 2 1 24 0.340166 70.336 3.5 6.3 1.497 0.283428 0.101589 0.368359 1.296930 44.250076 - 9 1 3 0 0 6 0.340166 70.336 0.9 1.6 0.374 0.283428 0.101589 0.368359 1.296930 11.062519 - 10 1 3 1 0 24 0.342388 74.765 58.6 59.3 3.685 0.283891 0.104512 0.375674 1.230376 40.971024 - 11 1 3 1 1 24 0.345850 79.102 1028.5 1073.6 9.554 0.285443 0.107704 0.382484 1.173117 38.383602 - 12 1 2 2 2 8 0.350714 83.377 514.6 551.3 7.597 0.288224 0.111206 0.388713 1.123174 12.109704 - 13 1 3 2 0 24 0.357194 87.615 1.6 0.0 1.491 0.292419 0.115074 0.394272 1.079111 34.700928 - 14 1 3 2 1 48 0.365570 91.840 101.8 89.0 5.627 0.298271 0.119376 0.399061 1.039857 66.853668 - 15 1 4 0 0 6 0.389570 100.343 295.0 249.4 8.022 0.316314 0.129660 0.405891 0.972698 7.941970 - 16 1 3 2 2 24 0.406304 104.671 0.8 0.0 0.744 0.329473 0.135910 0.407707 0.943655 31.340225 - 17 1 4 1 0 24 0.406304 104.671 0.8 0.0 0.744 0.329473 0.135910 0.407707 0.943655 31.340225 - 18 1 3 3 0 12 0.427273 109.086 24.9 28.5 1.420 0.346327 0.143160 0.408306 0.917068 15.588990 - 19 1 4 1 1 24 0.427273 109.086 49.9 57.0 2.840 0.346327 0.143160 0.408306 0.917068 31.177980 - 20 1 3 3 1 24 0.453696 113.623 604.4 606.7 7.891 0.367936 0.151710 0.407582 0.892609 31.300924 - 21 1 4 2 0 24 0.487365 118.323 1033.0 1082.6 10.146 0.395850 0.162001 0.405429 0.870007 31.752760 - 22 1 4 2 1 48 0.531037 123.241 0.8 3.3 0.709 0.432456 0.174718 0.401745 0.849040 65.228424 - 23 1 3 3 2 24 0.589260 128.453 56.5 64.9 4.297 0.481678 0.190992 0.396415 0.829519 34.031048 - 24 1 4 2 2 24 0.790614 140.293 1140.2 1194.6 11.666 0.653565 0.244528 0.380139 0.794204 39.936905 - 25 1 4 3 0 24 0.992268 147.463 0.2 0.1 0.146 0.826696 0.296444 0.368479 0.778158 46.476059 - 26 1 5 0 0 6 0.992267 147.463 0.1 0.0 0.036 0.826696 0.296443 0.368479 0.778158 11.619015 - 27 1 4 3 1 48 1.428661 156.458 207.8 194.0 4.543 1.202294 0.407079 0.353062 0.763047 122.709892 - 28 1 5 1 0 24 1.428660 156.458 103.9 97.0 2.271 1.202293 0.407079 0.353062 0.763047 61.354946 + 1 1 1 0 0 6 0.365212 22.138 16.0 2.4 9.375 0.318874 0.084612 0.292250 3.890790 82.929893 + 2 1 1 1 0 12 0.355728 31.509 101.2 101.4 6.823 0.308342 0.086279 0.304835 2.751204 84.563889 + 3 1 1 1 1 8 0.349470 38.846 1428.6 1496.4 11.287 0.300986 0.088049 0.315657 2.246349 38.354851 + 4 1 2 0 0 6 0.345043 45.161 1231.9 1240.2 10.841 0.295398 0.089932 0.325594 1.945395 22.036064 + 5 1 2 1 0 24 0.341948 50.847 9.1 10.3 2.527 0.291071 0.091942 0.334956 1.740014 72.091072 + 6 1 2 1 1 24 0.339968 56.105 81.2 75.9 5.333 0.287778 0.094092 0.343877 1.588408 61.481110 + 7 1 2 2 0 12 0.339071 65.781 1179.9 1179.6 11.691 0.283965 0.098889 0.360567 1.375602 24.230717 + 8 1 2 2 1 24 0.340172 70.336 3.5 6.3 1.497 0.283439 0.101580 0.368323 1.296930 44.248940 + 9 1 3 0 0 6 0.340172 70.336 0.9 1.6 0.374 0.283439 0.101580 0.368323 1.296930 11.062235 + 10 1 3 1 0 24 0.342394 74.765 58.6 59.3 3.685 0.283903 0.104503 0.375637 1.230376 40.970039 + 11 1 3 1 1 24 0.345855 79.102 1028.5 1073.6 9.554 0.285455 0.107694 0.382447 1.173117 38.382736 + 12 1 2 2 2 8 0.350718 83.377 514.5 551.3 7.597 0.288235 0.111196 0.388677 1.123174 12.109456 + 13 1 3 2 0 24 0.357198 87.615 1.6 0.0 1.491 0.292430 0.115064 0.394236 1.079111 34.700294 + 14 1 3 2 1 48 0.365574 91.840 101.8 89.0 5.626 0.298282 0.119365 0.399024 1.039857 66.852608 + 15 1 4 0 0 6 0.389572 100.343 295.0 249.4 8.020 0.316324 0.129648 0.405856 0.972697 7.941893 + 16 1 3 2 2 24 0.406306 104.671 0.8 0.0 0.744 0.329482 0.135897 0.407672 0.943655 31.340061 + 17 1 4 1 0 24 0.406306 104.671 0.8 0.0 0.744 0.329482 0.135897 0.407672 0.943655 31.340061 + 18 1 3 3 0 12 0.427273 109.086 24.9 28.5 1.420 0.346335 0.143147 0.408273 0.917068 15.588984 + 19 1 4 1 1 24 0.427273 109.086 49.9 57.0 2.839 0.346335 0.143147 0.408273 0.917068 31.177969 + 20 1 3 3 1 24 0.453695 113.623 604.4 606.6 7.891 0.367944 0.151696 0.407549 0.892608 31.301102 + 21 1 4 2 0 24 0.487363 118.323 1033.0 1082.5 10.145 0.395858 0.161986 0.405398 0.870007 31.753185 + 22 1 4 2 1 48 0.531034 123.241 0.8 3.3 0.709 0.432462 0.174702 0.401714 0.849040 65.230003 + 23 1 3 3 2 24 0.589254 128.453 56.5 64.9 4.295 0.481683 0.190975 0.396386 0.829519 34.032375 + 24 1 4 2 2 24 0.790603 140.293 1140.2 1194.6 11.662 0.653568 0.244506 0.380112 0.794204 39.940758 + 25 1 4 3 0 24 0.992252 147.463 0.2 0.1 0.146 0.826697 0.296417 0.368454 0.778158 46.483788 + 26 1 5 0 0 6 0.992252 147.463 0.1 0.0 0.036 0.826697 0.296417 0.368454 0.778158 11.620947 + 27 1 4 3 1 48 1.428639 156.458 207.8 193.9 4.540 1.202294 0.407043 0.353038 0.763047 122.753845 + 28 1 5 1 0 24 1.428639 156.458 103.9 97.0 2.270 1.202294 0.407043 0.353038 0.763047 61.376923 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 LBCO - => Bragg R-factor: 4.16 Vol: 58.900( 0.001) Fract(%): 100.00( 0.81) + => Bragg R-factor: 4.16 Vol: 58.900( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 4.38 ATZ: 244.138 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Biso_La_ph1 0.57498759 ( +/- 0.27373150E-01 ) - -> Parameter number 2 : Biso_Co_ph1 0.26013809 ( +/- 0.55540163E-01 ) - -> Parameter number 3 : Biso_O_ph1 1.3665781 ( +/- 0.15874390E-01 ) - -> Parameter number 4 : Cell_A_ph1_pat1 3.8907900 ( +/- 0.19080579E-04 ) - -> Parameter number 5 : Scale_ph1_pat1 9.4056463 ( +/- 0.53800959E-01 ) - -> Parameter number 6 : U-Cagl_ph1_pat1 0.81546508E-01( +/- 0.30862924E-02 ) - -> Parameter number 7 : V-Cagl_ph1_pat1 -0.11534495 ( +/- 0.66548632E-02 ) - -> Parameter number 8 : W-Cagl_ph1_pat1 0.12111910 ( +/- 0.32143740E-02 ) - -> Parameter number 9 : Y-cos_ph1_pat1 0.83044462E-01( +/- 0.18978849E-02 ) - -> Parameter number 10 : Zero_pat1 0.62042677 ( +/- 0.10382259E-02 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 127459053 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -592,7 +568,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -601,7 +577,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 1.406 seconds - 0.023 minutes + CPU Time: 0.164 seconds + 0.003 minutes - => Run finished at: Date: 07/06/2026 Time: 23:21:48.064 + => Run finished at: Date: 09/06/2026 Time: 12:42:02.516 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.pcr index 8737ce9ef..f7bdc8439 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.pcr +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.pcr @@ -1,14 +1,14 @@ COMM La0.5Ba0.5CoO3 -! Current global Chi2 (Bragg contrib.) = 1.306 +! Current global Chi2 (Bragg contrib.) = 1.302 ! Files => DAT-file: lbco.dat, PCR-file: lbco !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 7 1 5 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 -3 10 1 1 0 0 1 1 + 2 2 1 0 1 0 4 0 0 2 10 1 1 0 0 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.494000 1.494000 0.00000 77.275 30.0000 0.0000 0.0000 160.00 0.0000 0.0000 + 1.494000 1.494000 0.00000 77.275 30.000 0.0000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 500 0.05 0.20 0.20 0.20 0.20 10.3000 0.050018 164.8500 0.000 0.000 @@ -19,16 +19,16 @@ COMM La0.5Ba0.5CoO3 50.0000 166.9100 0.00 110.0000 175.2700 0.00 165.0000 174.5600 0.00 -! +! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 5.00 165.00 180.00 +! ! -! - 10 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 - 0.62043 101.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 + 0.62040 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.0000 !------------------------------------------------------------------------------- @@ -40,24 +40,24 @@ LBCO ! P m -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -La La 0.00000 0.00000 0.00000 0.57499 0.01042 0 0 0 0 - 0.00 0.00 0.00 11.00 0.00 -Ba Ba 0.00000 0.00000 0.00000 0.57499 0.01042 0 0 0 0 - 0.00 0.00 0.00 11.00 0.00 -Co Co 0.50000 0.50000 0.50000 0.26014 0.02083 0 0 0 0 - 0.00 0.00 0.00 21.00 0.00 -O O 0.00000 0.50000 0.50000 1.36658 0.06116 0 0 0 0 - 0.00 0.00 0.00 31.00 0.00 +La La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +Ba Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +Co Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +O O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model - 9.405646 0.00000 0.00000 0.00000 0.00000 0.00000 0 - 51.00000 0.000 0.000 0.000 0.000 0.000 + 9.405870 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model - 0.081547 -0.115345 0.121119 0.000000 0.083044 0.000000 0.000000 0 - 61.00 71.00 81.00 0.00 91.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info + 0.081547 -0.115345 0.121125 0.000000 0.083038 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info 3.890790 3.890790 3.890790 90.000000 90.000000 90.000000 #box -0.25 1.25 -0.15 1.15 -0.15 1.15 - 41.00000 41.00000 41.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.prf b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.prf index ef4b66bee..fb0f8d6d2 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.prf @@ -1,3098 +1,3166 @@ - La0.5Ba0.5CoO3 CELL: 3.89079 3.89079 3.89079 90.0000 90.0000 90.0000 SPGR: P m -3 m TEMP: 0.00 - 1 3092 1.49400 1.49400 0.62043 0.00000 0.00000 0 - 30 0 2 - 0.00000 5.00000 - 165.00000 180.00000 - 2Theta Yobs Ycal Yobs-Ycal Backg Bragg Posr (hkl) K - 10.3000 190.00 168.93 -879.91 127.90 22.7585 0 ( 1 0 0) 0 1 - 10.3500 182.00 168.91 -887.90 127.89 32.1296 0 ( 1 1 0) 0 1 - 10.4000 166.00 168.90 -903.89 127.88 39.4664 0 ( 1 1 1) 0 1 - 10.4500 203.00 168.89 -866.87 127.86 45.7817 0 ( 2 0 0) 0 1 - 10.5000 156.00 168.88 -913.86 127.85 51.4676 0 ( 2 1 0) 0 1 - 10.5500 190.00 168.87 -879.85 127.84 56.7256 0 ( 2 1 1) 0 1 - 10.6000 175.00 168.85 -894.84 127.83 66.4014 0 ( 2 2 0) 0 1 - 10.6500 161.00 168.84 -908.83 127.82 70.9564 0 ( 2 2 1) 0 1 - 10.7000 187.00 168.83 -882.81 127.80 70.9564 0 ( 3 0 0) 0 1 - 10.7500 166.00 168.82 -903.80 127.79 75.3852 0 ( 3 1 0) 0 1 - 10.8000 171.00 168.80 -898.79 127.78 79.7224 0 ( 3 1 1) 0 1 - 10.8500 177.00 168.79 -892.78 127.77 83.9972 0 ( 2 2 2) 0 1 - 10.9000 159.00 168.78 -910.76 127.75 88.2352 0 ( 3 2 0) 0 1 - 10.9500 184.00 168.77 -885.75 127.74 92.4602 0 ( 3 2 1) 0 1 - 11.0000 160.00 168.76 -909.74 127.73 100.9638 0 ( 4 0 0) 0 1 - 11.0500 182.00 168.74 -887.73 127.72 105.2915 0 ( 3 2 2) 0 1 - 11.1000 167.00 168.73 -902.72 127.71 105.2915 0 ( 4 1 0) 0 1 - 11.1500 169.00 168.72 -900.70 127.69 109.7067 0 ( 3 3 0) 0 1 - 11.2000 186.00 168.71 -883.69 127.68 109.7067 0 ( 4 1 1) 0 1 - 11.2500 167.00 168.69 -902.68 127.67 114.2432 0 ( 3 3 1) 0 1 - 11.3000 169.00 168.68 -900.67 127.66 118.9430 0 ( 4 2 0) 0 1 - 11.3500 159.00 168.67 -910.65 127.64 123.8610 0 ( 4 2 1) 0 1 - 11.4000 170.00 168.66 -899.64 127.63 129.0738 0 ( 3 3 2) 0 1 - 11.4500 179.00 168.64 -890.63 127.62 140.9134 0 ( 4 2 2) 0 1 - 11.5000 178.00 168.63 -891.62 127.61 148.0833 0 ( 4 3 0) 0 1 - 11.5500 188.00 168.62 -881.61 127.60 148.0833 0 ( 5 0 0) 0 1 - 11.6000 176.00 168.61 -893.59 127.58 157.0780 0 ( 4 3 1) 0 1 - 11.6500 196.00 168.60 -873.58 127.57 157.0780 0 ( 5 1 0) 0 1 - 11.7000 182.00 168.58 -887.57 127.56 172.7110 0 ( 3 3 3) 0 1 - 11.7500 183.00 168.57 -886.56 127.55 172.7109 0 ( 5 1 1) 0 1 - 11.8000 195.00 168.56 -874.54 127.53 - 11.8500 144.00 168.55 -925.53 127.52 - 11.9000 178.00 168.54 -891.52 127.51 - 11.9500 175.00 168.52 -894.51 127.50 - 12.0000 200.00 168.51 -869.50 127.48 - 12.0500 157.00 168.50 -912.48 127.47 - 12.1000 195.00 168.49 -874.47 127.46 - 12.1500 164.00 168.48 -905.46 127.45 - 12.2000 188.00 168.46 -881.45 127.44 - 12.2500 168.00 168.45 -901.44 127.42 - 12.3000 191.00 168.44 -878.42 127.41 - 12.3500 178.00 168.43 -891.41 127.40 - 12.4000 182.00 168.41 -887.40 127.39 - 12.4500 174.00 168.40 -895.39 127.37 - 12.5000 171.00 168.39 -898.37 127.36 - 12.5500 174.00 168.38 -895.36 127.35 - 12.6000 184.00 168.37 -885.35 127.34 - 12.6500 164.00 168.35 -905.34 127.33 - 12.7000 166.00 168.34 -903.33 127.31 - 12.7500 177.00 168.33 -892.31 127.30 - 12.8000 174.00 168.32 -895.30 127.29 - 12.8500 187.00 168.30 -882.29 127.28 - 12.9000 183.00 168.29 -886.28 127.26 - 12.9500 187.00 168.28 -882.26 127.25 - 13.0000 175.00 168.27 -894.25 127.24 - 13.0500 165.00 168.26 -904.24 127.23 - 13.1000 177.00 168.24 -892.23 127.22 - 13.1500 182.00 168.23 -887.22 127.20 - 13.2000 195.00 168.22 -874.20 127.19 - 13.2500 163.00 168.21 -906.19 127.18 - 13.3000 180.00 168.19 -889.18 127.17 - 13.3500 171.00 168.18 -898.17 127.15 - 13.4000 182.00 168.17 -887.15 127.14 - 13.4500 179.00 168.16 -890.14 127.13 - 13.5000 161.00 168.15 -908.13 127.12 - 13.5500 156.00 168.13 -913.12 127.11 - 13.6000 197.00 168.12 -872.11 127.09 - 13.6500 167.00 168.11 -902.09 127.08 - 13.7000 180.00 168.10 -889.08 127.07 - 13.7500 182.00 168.08 -887.07 127.06 - 13.8000 176.00 168.07 -893.06 127.04 - 13.8500 153.00 168.06 -916.04 127.03 - 13.9000 179.00 168.05 -890.03 127.02 - 13.9500 156.00 168.04 -913.02 127.01 - 14.0000 187.00 168.02 -882.01 127.00 - 14.0500 170.00 168.01 -899.00 126.98 - 14.1000 185.00 168.00 -883.98 126.97 - 14.1500 180.00 167.99 -888.97 126.96 - 14.2000 167.00 167.97 -901.96 126.95 - 14.2500 159.00 167.96 -909.95 126.93 - 14.3000 152.00 167.95 -916.94 126.92 - 14.3500 173.00 167.94 -895.92 126.91 - 14.4000 169.00 167.93 -899.91 126.90 - 14.4500 185.00 167.91 -883.90 126.88 - 14.5000 168.00 167.90 -900.89 126.87 - 14.5500 193.00 167.89 -875.87 126.86 - 14.6000 177.00 167.88 -891.86 126.85 - 14.6500 161.00 167.86 -907.85 126.84 - 14.7000 180.00 167.85 -888.84 126.82 - 14.7500 165.00 167.84 -903.83 126.81 - 14.8000 178.00 167.83 -890.81 126.80 - 14.8500 157.00 167.82 -911.80 126.79 - 14.9000 163.00 167.80 -905.79 126.77 - 14.9500 143.00 167.79 -925.78 126.76 - 15.0000 155.00 167.78 -913.76 126.75 - 15.0500 168.00 167.77 -900.75 126.74 - 15.1000 160.00 167.76 -908.74 126.73 - 15.1500 155.00 167.74 -913.73 126.71 - 15.2000 203.00 167.73 -865.72 126.70 - 15.2500 164.00 167.72 -904.70 126.69 - 15.3000 158.00 167.71 -910.69 126.68 - 15.3500 152.00 167.69 -916.68 126.66 - 15.4000 173.00 167.68 -895.67 126.65 - 15.4500 160.00 167.67 -908.65 126.64 - 15.5000 172.00 167.66 -896.64 126.63 - 15.5500 164.00 167.65 -904.63 126.62 - 15.6000 163.00 167.63 -905.62 126.60 - 15.6500 173.00 167.62 -895.61 126.59 - 15.7000 177.00 167.61 -891.59 126.58 - 15.7500 184.00 167.60 -884.58 126.57 - 15.8000 173.00 167.58 -895.57 126.55 - 15.8500 182.00 167.57 -886.56 126.54 - 15.9000 156.00 167.56 -912.55 126.53 - 15.9500 152.00 167.55 -916.53 126.52 - 16.0000 201.00 167.54 -867.52 126.50 - 16.0500 156.00 167.52 -912.51 126.49 - 16.1000 169.00 167.51 -899.50 126.48 - 16.1500 178.00 167.50 -890.48 126.47 - 16.2000 150.00 167.49 -918.47 126.46 - 16.2500 163.00 167.48 -905.46 126.44 - 16.3000 165.00 167.46 -903.45 126.43 - 16.3500 160.00 167.45 -908.44 126.42 - 16.4000 171.00 167.44 -897.42 126.41 - 16.4500 168.00 167.43 -900.41 126.39 - 16.5000 159.00 167.41 -909.40 126.38 - 16.5500 166.00 167.40 -902.39 126.37 - 16.6000 156.00 167.39 -912.38 126.36 - 16.6500 156.00 167.38 -912.36 126.35 - 16.7000 154.00 167.37 -914.35 126.33 - 16.7500 173.00 167.35 -895.34 126.32 - 16.8000 173.00 167.34 -895.33 126.31 - 16.8500 161.00 167.33 -907.31 126.30 - 16.9000 177.00 167.32 -891.30 126.28 - 16.9500 159.00 167.31 -909.29 126.27 - 17.0000 162.00 167.29 -906.28 126.26 - 17.0500 166.00 167.28 -902.27 126.25 - 17.1000 167.00 167.27 -901.25 126.24 - 17.1500 166.00 167.26 -902.24 126.22 - 17.2000 168.00 167.24 -900.23 126.21 - 17.2500 188.00 167.23 -880.22 126.20 - 17.3000 165.00 167.22 -903.21 126.19 - 17.3500 171.00 167.21 -897.19 126.17 - 17.4000 171.00 167.20 -897.18 126.16 - 17.4500 162.00 167.18 -906.17 126.15 - 17.5000 161.00 167.17 -907.16 126.14 - 17.5500 177.00 167.16 -891.15 126.13 - 17.6000 176.00 167.15 -892.13 126.11 - 17.6500 175.00 167.14 -893.12 126.10 - 17.7000 140.00 167.12 -928.11 126.09 - 17.7500 177.00 167.11 -891.10 126.08 - 17.8000 150.00 167.10 -918.08 126.06 - 17.8500 154.00 167.09 -914.07 126.05 - 17.9000 138.00 167.08 -930.06 126.04 - 17.9500 161.00 167.06 -907.05 126.03 - 18.0000 171.00 167.05 -897.04 126.02 - 18.0500 144.00 167.04 -924.02 126.00 - 18.1000 148.00 167.03 -920.01 125.99 - 18.1500 169.00 167.02 -899.00 125.98 - 18.2000 162.00 167.00 -905.99 125.97 - 18.2500 171.00 166.99 -896.98 125.95 - 18.3000 155.00 166.98 -912.97 125.94 - 18.3500 143.00 166.97 -924.95 125.93 - 18.4000 162.00 166.96 -905.94 125.92 - 18.4500 177.00 166.94 -890.93 125.90 - 18.5000 158.00 166.93 -909.92 125.89 - 18.5500 142.00 166.92 -925.91 125.88 - 18.6000 153.00 166.91 -914.89 125.87 - 18.6500 169.00 166.90 -898.88 125.86 - 18.7000 144.00 166.89 -923.87 125.84 - 18.7500 171.00 166.87 -896.86 125.83 - 18.8000 159.00 166.86 -908.85 125.82 - 18.8500 169.00 166.85 -898.83 125.81 - 18.9000 163.00 166.84 -904.82 125.79 - 18.9500 154.00 166.83 -913.81 125.78 - 19.0000 146.00 166.81 -921.80 125.77 - 19.0500 154.00 166.80 -913.79 125.76 - 19.1000 156.00 166.79 -911.78 125.75 - 19.1500 195.00 166.78 -872.76 125.73 - 19.2000 154.00 166.77 -913.75 125.72 - 19.2500 167.00 166.76 -900.74 125.71 - 19.3000 156.00 166.74 -911.73 125.70 - 19.3500 148.00 166.73 -919.72 125.68 - 19.4000 173.00 166.72 -894.71 125.67 - 19.4500 155.00 166.71 -912.69 125.66 - 19.5000 146.00 166.70 -921.68 125.65 - 19.5500 173.00 166.69 -894.67 125.64 - 19.6000 179.00 166.68 -888.66 125.62 - 19.6500 152.00 166.66 -915.65 125.61 - 19.7000 182.00 166.65 -885.64 125.60 - 19.7500 183.00 166.64 -884.63 125.59 - 19.8000 150.00 166.63 -917.61 125.57 - 19.8500 155.00 166.62 -912.60 125.56 - 19.9000 158.00 166.61 -909.59 125.55 - 19.9500 161.00 166.60 -906.58 125.54 - 20.0000 164.00 166.59 -903.57 125.53 - 20.0500 166.00 166.57 -901.56 125.51 - 20.1000 172.00 166.56 -895.55 125.50 - 20.1500 148.00 166.55 -919.54 125.49 - 20.2000 161.00 166.54 -906.53 125.48 - 20.2500 160.00 166.53 -907.52 125.46 - 20.3000 185.00 166.52 -882.51 125.45 - 20.3500 165.00 166.51 -902.50 125.44 - 20.4000 155.00 166.50 -912.49 125.43 - 20.4500 172.00 166.49 -895.48 125.41 - 20.5000 170.00 166.48 -897.47 125.40 - 20.5500 180.00 166.47 -887.46 125.39 - 20.6000 184.00 166.46 -883.45 125.38 - 20.6500 164.00 166.45 -903.44 125.37 - 20.7000 177.00 166.44 -890.43 125.35 - 20.7500 150.00 166.43 -917.42 125.34 - 20.8000 176.00 166.42 -891.41 125.33 - 20.8500 174.00 166.42 -893.40 125.32 - 20.9000 173.00 166.41 -894.39 125.30 - 20.9500 167.00 166.40 -900.38 125.29 - 21.0000 158.00 166.39 -909.38 125.28 - 21.0500 174.00 166.39 -893.37 125.27 - 21.1000 160.00 166.38 -907.36 125.26 - 21.1500 174.00 166.37 -893.36 125.24 - 21.2000 160.00 166.37 -907.35 125.23 - 21.2500 182.00 166.36 -885.35 125.22 - 21.3000 155.00 166.36 -912.34 125.21 - 21.3500 182.00 166.35 -885.34 125.19 - 21.4000 157.00 166.35 -910.34 125.18 - 21.4500 174.00 166.35 -893.34 125.17 - 21.5000 173.00 166.37 -894.35 125.16 - 21.5500 165.00 166.37 -902.35 125.15 - 21.6000 182.00 166.37 -885.36 125.13 - 21.6500 176.00 166.38 -891.36 125.12 - 21.7000 150.00 166.39 -917.37 125.11 - 21.7500 162.00 166.40 -905.38 125.10 - 21.8000 172.00 166.41 -895.40 125.08 - 21.8500 162.00 166.43 -905.42 125.07 - 21.9000 171.00 166.46 -896.44 125.06 - 21.9500 165.00 166.49 -902.47 125.05 - 22.0000 180.00 166.53 -887.51 125.03 - 22.0500 167.00 166.58 -900.56 125.02 - 22.1000 159.00 166.64 -908.63 125.01 - 22.1500 159.00 166.73 -908.72 125.00 - 22.2000 160.00 166.87 -907.85 124.99 - 22.2500 174.00 167.09 -894.07 124.97 - 22.3000 175.00 167.50 -893.48 124.96 - 22.3500 172.00 168.27 -897.26 124.95 - 22.4000 176.00 169.70 -894.68 124.94 - 22.4500 140.00 172.15 -933.13 124.92 - 22.5000 163.00 175.99 -913.97 124.91 - 22.5500 180.00 181.37 -902.36 124.90 - 22.6000 211.00 187.99 -877.98 124.89 - 22.6500 190.00 194.92 -905.91 124.88 - 22.7000 179.00 200.64 -922.62 124.86 - 22.7500 195.00 203.34 -909.33 124.85 - 22.8000 198.00 201.96 -904.95 124.84 - 22.8500 181.00 197.06 -917.04 124.83 - 22.9000 203.00 190.32 -888.30 124.81 - 22.9500 193.00 183.43 -891.42 124.80 - 23.0000 155.00 177.54 -923.53 124.79 - 23.0500 159.00 173.15 -915.13 124.78 - 23.1000 184.00 170.23 -887.22 124.77 - 23.1500 145.00 168.48 -924.46 124.75 - 23.2000 145.00 167.50 -923.48 124.74 - 23.2500 179.00 166.96 -888.95 124.73 - 23.3000 185.00 166.67 -882.65 124.72 - 23.3500 168.00 166.49 -899.47 124.70 - 23.4000 185.00 166.36 -882.35 124.69 - 23.4500 170.00 166.26 -897.25 124.68 - 23.5000 174.00 166.19 -893.17 124.67 - 23.5500 164.00 166.12 -903.10 124.66 - 23.6000 168.00 166.06 -899.05 124.64 - 23.6500 185.00 166.01 -882.00 124.63 - 23.7000 183.00 165.97 -883.95 124.62 - 23.7500 172.00 165.93 -894.91 124.61 - 23.8000 156.00 165.89 -910.87 124.59 - 23.8500 182.00 165.86 -884.84 124.58 - 23.9000 182.00 165.83 -884.81 124.57 - 23.9500 149.00 165.80 -917.78 124.56 - 24.0000 160.00 165.77 -906.76 124.55 - 24.0500 168.00 165.75 -898.73 124.53 - 24.1000 178.00 165.72 -888.71 124.52 - 24.1500 169.00 165.70 -897.68 124.51 - 24.2000 172.00 165.68 -894.66 124.50 - 24.2500 170.00 165.66 -896.64 124.48 - 24.3000 161.00 165.64 -905.62 124.47 - 24.3500 168.00 165.62 -898.60 124.46 - 24.4000 162.00 165.60 -904.59 124.45 - 24.4500 157.00 165.58 -909.57 124.43 - 24.5000 162.00 165.57 -904.55 124.42 - 24.5500 159.00 165.55 -907.53 124.41 - 24.6000 168.00 165.53 -898.52 124.40 - 24.6500 170.00 165.52 -896.50 124.39 - 24.7000 166.00 165.50 -900.49 124.37 - 24.7500 146.00 165.49 -920.47 124.36 - 24.8000 154.00 165.47 -912.46 124.35 - 24.8500 154.00 165.46 -912.44 124.34 - 24.9000 198.00 165.44 -868.43 124.32 - 24.9500 195.00 165.43 -871.41 124.31 - 25.0000 148.00 165.41 -918.40 124.30 - 25.0500 161.00 165.40 -905.38 124.29 - 25.1000 160.00 165.39 -906.37 124.28 - 25.1500 160.00 165.37 -906.36 124.26 - 25.2000 149.00 165.36 -917.34 124.25 - 25.2500 179.00 165.34 -887.33 124.24 - 25.3000 174.00 165.33 -892.32 124.23 - 25.3500 168.00 165.32 -898.30 124.21 - 25.4000 146.00 165.30 -920.29 124.20 - 25.4500 160.00 165.29 -906.28 124.19 - 25.5000 145.00 165.28 -921.26 124.18 - 25.5500 151.00 165.27 -915.25 124.17 - 25.6000 161.00 165.25 -905.24 124.15 - 25.6500 187.00 165.24 -879.22 124.14 - 25.7000 154.00 165.23 -912.21 124.13 - 25.7500 157.00 165.21 -909.20 124.12 - 25.8000 169.00 165.20 -897.19 124.10 - 25.8500 181.00 165.19 -885.17 124.09 - 25.9000 156.00 165.18 -910.16 124.08 - 25.9500 185.00 165.16 -881.15 124.07 - 26.0000 192.00 165.15 -874.14 124.06 - 26.0500 153.00 165.14 -913.13 124.04 - 26.1000 149.00 165.13 -917.11 124.03 - 26.1500 154.00 165.12 -912.10 124.02 - 26.2000 152.00 165.10 -914.09 124.01 - 26.2500 179.00 165.09 -887.08 123.99 - 26.3000 180.00 165.08 -886.06 123.98 - 26.3500 160.00 165.07 -906.05 123.97 - 26.4000 174.00 165.06 -892.04 123.96 - 26.4500 145.00 165.04 -921.03 123.94 - 26.5000 171.00 165.03 -895.02 123.93 - 26.5500 162.00 165.02 -904.01 123.92 - 26.6000 154.00 165.01 -911.99 123.91 - 26.6500 153.00 165.00 -912.98 123.90 - 26.7000 162.00 164.99 -903.97 123.88 - 26.7500 160.00 164.97 -905.96 123.87 - 26.8000 150.00 164.96 -915.95 123.86 - 26.8500 189.00 164.95 -876.94 123.85 - 26.9000 168.00 164.94 -897.92 123.83 - 26.9500 144.00 164.93 -921.91 123.82 - 27.0000 147.00 164.92 -918.90 123.81 - 27.0500 155.00 164.91 -910.89 123.80 - 27.1000 174.00 164.89 -891.88 123.79 - 27.1500 169.00 164.88 -896.87 123.77 - 27.2000 174.00 164.87 -891.86 123.76 - 27.2500 164.00 164.86 -901.85 123.75 - 27.3000 146.00 164.85 -919.83 123.74 - 27.3500 149.00 164.84 -916.82 123.72 - 27.4000 155.00 164.83 -910.81 123.71 - 27.4500 155.00 164.82 -910.80 123.70 - 27.5000 168.00 164.81 -897.79 123.69 - 27.5500 131.00 164.80 -934.78 123.68 - 27.6000 159.00 164.78 -906.77 123.66 - 27.6500 181.00 164.77 -884.76 123.65 - 27.7000 146.00 164.76 -919.75 123.64 - 27.7500 188.00 164.75 -877.74 123.63 - 27.8000 162.00 164.74 -903.73 123.61 - 27.8500 161.00 164.73 -904.72 123.60 - 27.9000 176.00 164.72 -889.71 123.59 - 27.9500 152.00 164.71 -913.70 123.58 - 28.0000 170.00 164.70 -895.69 123.57 - 28.0500 152.00 164.69 -913.68 123.55 - 28.1000 158.00 164.68 -907.67 123.54 - 28.1500 168.00 164.67 -897.66 123.53 - 28.2000 161.00 164.66 -904.65 123.52 - 28.2500 184.00 164.65 -881.64 123.50 - 28.3000 166.00 164.64 -899.63 123.49 - 28.3500 193.00 164.64 -872.62 123.48 - 28.4000 157.00 164.63 -908.61 123.47 - 28.4500 167.00 164.62 -898.60 123.45 - 28.5000 158.00 164.61 -907.59 123.44 - 28.5500 135.00 164.60 -930.58 123.43 - 28.6000 150.00 164.59 -915.58 123.42 - 28.6500 167.00 164.58 -898.57 123.41 - 28.7000 161.00 164.57 -904.56 123.39 - 28.7500 157.00 164.57 -908.55 123.38 - 28.8000 153.00 164.56 -912.54 123.37 - 28.8500 161.00 164.55 -904.54 123.36 - 28.9000 163.00 164.54 -902.53 123.34 - 28.9500 133.00 164.54 -932.52 123.33 - 29.0000 169.00 164.76 -896.74 123.32 - 29.0500 162.00 164.76 -903.74 123.31 - 29.1000 161.00 164.75 -904.74 123.30 - 29.1500 163.00 164.75 -902.73 123.28 - 29.2000 144.00 164.74 -921.73 123.27 - 29.2500 178.00 164.74 -887.73 123.26 - 29.3000 161.00 164.74 -904.72 123.25 - 29.3500 141.00 164.74 -924.72 123.23 - 29.4000 169.00 164.74 -896.72 123.22 - 29.4500 160.00 164.73 -905.72 123.21 - 29.5000 177.00 164.73 -888.72 123.20 - 29.5500 174.00 164.73 -891.72 123.19 - 29.6000 157.00 164.73 -908.72 123.17 - 29.6500 176.00 164.74 -889.72 123.16 - 29.7000 179.00 164.74 -886.72 123.15 - 29.7500 166.00 164.74 -899.73 123.14 - 29.8000 162.00 164.74 -903.73 123.12 - 29.8500 147.00 164.75 -918.73 123.11 - 29.9000 152.00 164.75 -913.74 123.10 - 29.9500 171.00 164.76 -894.75 123.09 - 30.0000 178.00 164.77 -887.75 123.08 - 30.0500 208.00 164.80 -857.78 123.08 - 30.1000 178.00 164.83 -887.81 123.09 - 30.1500 149.00 164.86 -916.84 123.10 - 30.2000 181.00 164.89 -884.88 123.10 - 30.2500 162.00 164.93 -903.91 123.11 - 30.3000 177.00 164.96 -888.95 123.12 - 30.3500 165.00 165.00 -900.99 123.12 - 30.4000 177.00 165.05 -889.03 123.13 - 30.4500 158.00 165.09 -908.08 123.14 - 30.5000 157.00 165.14 -909.12 123.15 - 30.5500 163.00 165.19 -903.18 123.15 - 30.6000 144.00 165.25 -922.23 123.16 - 30.6500 156.00 165.31 -910.29 123.17 - 30.7000 176.00 165.37 -890.36 123.17 - 30.7500 179.00 165.45 -887.43 123.18 - 30.8000 174.00 165.53 -892.51 123.19 - 30.8500 182.00 165.61 -884.60 123.19 - 30.9000 161.00 165.71 -905.69 123.20 - 30.9500 166.00 165.82 -900.80 123.21 - 31.0000 168.00 165.94 -898.92 123.22 - 31.0500 153.00 166.07 -914.05 123.22 - 31.1000 156.00 166.22 -911.21 123.23 - 31.1500 174.00 166.40 -893.38 123.24 - 31.2000 167.00 166.60 -900.58 123.24 - 31.2500 192.00 166.83 -875.81 123.25 - 31.3000 154.00 167.10 -914.08 123.26 - 31.3500 166.00 167.42 -902.40 123.26 - 31.4000 169.00 167.79 -899.78 123.27 - 31.4500 185.00 168.26 -884.24 123.28 - 31.5000 165.00 168.83 -904.82 123.29 - 31.5500 163.00 169.61 -907.59 123.29 - 31.6000 173.00 170.75 -898.73 123.30 - 31.6500 169.00 172.65 -904.63 123.31 - 31.7000 188.00 176.13 -889.11 123.31 - 31.7500 195.00 182.67 -888.65 123.32 - 31.8000 195.00 194.51 -900.50 123.33 - 31.8500 221.00 214.35 -894.34 123.33 - 31.9000 229.00 244.27 -916.26 123.34 - 31.9500 302.00 284.14 -883.13 123.35 - 32.0000 327.00 329.97 -903.95 123.36 - 32.0500 380.00 373.16 -894.14 123.36 - 32.1000 358.00 401.53 -944.52 123.37 - 32.1500 394.00 404.18 -911.16 123.38 - 32.2000 373.00 379.93 -907.92 123.38 - 32.2500 362.00 338.51 -877.49 123.39 - 32.3000 306.00 292.42 -887.41 123.40 - 32.3500 276.00 251.06 -876.04 123.41 - 32.4000 237.00 219.22 -883.20 123.41 - 32.4500 203.00 197.66 -895.64 123.42 - 32.5000 178.00 184.57 -907.56 123.43 - 32.5500 199.00 177.27 -879.26 123.43 - 32.6000 167.00 173.39 -907.38 123.44 - 32.6500 185.00 171.30 -887.29 123.45 - 32.7000 180.00 170.09 -891.07 123.45 - 32.7500 178.00 169.29 -892.28 123.46 - 32.8000 145.00 168.71 -924.70 123.47 - 32.8500 176.00 168.26 -893.25 123.48 - 32.9000 177.00 167.90 -891.88 123.48 - 32.9500 182.00 167.60 -886.58 123.49 - 33.0000 167.00 167.35 -901.33 123.50 - 33.0500 152.00 167.14 -916.12 123.50 - 33.1000 144.00 166.96 -923.94 123.51 - 33.1500 170.00 166.81 -897.79 123.52 - 33.2000 156.00 166.68 -911.67 123.52 - 33.2500 154.00 166.57 -913.56 123.53 - 33.3000 180.00 166.48 -887.46 123.54 - 33.3500 176.00 166.40 -891.38 123.55 - 33.4000 183.00 166.33 -884.31 123.55 - 33.4500 162.00 166.27 -905.25 123.56 - 33.5000 180.00 166.22 -887.20 123.57 - 33.5500 165.00 166.17 -902.16 123.57 - 33.6000 174.00 166.14 -893.12 123.58 - 33.6500 179.00 166.11 -888.09 123.59 - 33.7000 152.00 166.08 -915.06 123.59 - 33.7500 182.00 166.06 -885.04 123.60 - 33.8000 184.00 166.04 -883.02 123.61 - 33.8500 166.00 166.02 -901.01 123.62 - 33.9000 182.00 166.01 -885.00 123.62 - 33.9500 162.00 166.00 -904.99 123.63 - 34.0000 174.00 166.00 -892.98 123.64 - 34.0500 153.00 166.00 -913.98 123.64 - 34.1000 182.00 166.00 -884.98 123.65 - 34.1500 180.00 166.00 -886.98 123.66 - 34.2000 167.00 166.00 -899.99 123.67 - 34.2500 173.00 166.01 -893.99 123.67 - 34.3000 153.00 166.02 -914.00 123.68 - 34.3500 160.00 166.02 -907.01 123.69 - 34.4000 180.00 166.04 -887.02 123.69 - 34.4500 168.00 166.05 -899.03 123.70 - 34.5000 167.00 166.06 -900.05 123.71 - 34.5500 176.00 166.08 -891.06 123.71 - 34.6000 165.00 166.09 -902.08 123.72 - 34.6500 174.00 166.11 -893.10 123.73 - 34.7000 161.00 166.13 -906.12 123.74 - 34.7500 178.00 166.15 -889.14 123.74 - 34.8000 170.00 166.17 -897.16 123.75 - 34.8500 166.00 166.20 -901.18 123.76 - 34.9000 173.00 166.26 -894.25 123.76 - 34.9500 158.00 166.29 -909.27 123.77 - 35.0000 166.00 166.32 -901.30 123.78 - 35.0500 170.00 166.34 -897.33 123.78 - 35.1000 162.00 166.37 -905.36 123.79 - 35.1500 183.00 166.40 -884.39 123.80 - 35.2000 176.00 166.44 -891.42 123.81 - 35.2500 171.00 166.47 -896.46 123.81 - 35.3000 174.00 166.51 -893.49 123.82 - 35.3500 179.00 166.54 -888.53 123.83 - 35.4000 176.00 166.58 -891.57 123.83 - 35.4500 193.00 166.83 -874.81 123.84 - 35.5000 180.00 166.87 -887.86 123.85 - 35.5500 188.00 166.92 -879.90 123.85 - 35.6000 177.00 166.97 -890.95 123.86 - 35.6500 176.00 167.02 -892.00 123.87 - 35.7000 171.00 167.07 -897.05 123.88 - 35.7500 185.00 167.12 -883.11 123.88 - 35.8000 178.00 167.18 -890.16 123.89 - 35.8500 152.00 167.23 -916.22 123.90 - 35.9000 160.00 167.29 -908.28 123.90 - 35.9500 187.00 167.36 -881.34 123.91 - 36.0000 167.00 167.42 -901.41 123.92 - 36.0500 181.00 167.49 -887.47 123.93 - 36.1000 166.00 167.56 -902.55 123.93 - 36.1500 165.00 167.63 -903.62 123.94 - 36.2000 170.00 167.71 -898.70 123.95 - 36.2500 197.00 167.79 -871.78 123.95 - 36.3000 179.00 167.88 -889.86 123.96 - 36.3500 172.00 167.96 -896.95 123.97 - 36.4000 181.00 168.06 -888.04 123.97 - 36.4500 174.00 168.15 -895.14 123.98 - 36.5000 162.00 168.25 -907.24 123.99 - 36.5500 166.00 168.36 -903.34 124.00 - 36.6000 158.00 168.47 -911.46 124.00 - 36.6500 199.00 168.59 -870.57 124.01 - 36.7000 188.00 168.71 -881.70 124.02 - 36.7500 177.00 168.84 -892.82 124.02 - 36.8000 167.00 168.98 -902.96 124.03 - 36.8500 156.00 169.12 -914.11 124.04 - 36.9000 174.00 169.27 -896.26 124.04 - 36.9500 176.00 169.43 -894.42 124.05 - 37.0000 152.00 169.60 -918.59 124.06 - 37.0500 191.00 169.78 -879.77 124.07 - 37.1000 151.00 169.97 -919.96 124.07 - 37.1500 202.00 170.18 -869.16 124.08 - 37.2000 191.00 170.39 -880.38 124.09 - 37.2500 161.00 170.62 -910.61 124.09 - 37.3000 199.00 170.87 -872.85 124.10 - 37.3500 175.00 171.13 -897.12 124.11 - 37.4000 146.00 171.41 -926.40 124.11 - 37.4500 181.00 171.71 -891.70 124.12 - 37.5000 221.00 172.04 -852.02 124.13 - 37.5500 194.00 172.39 -879.37 124.14 - 37.6000 158.00 172.76 -915.75 124.14 - 37.6500 171.00 173.17 -903.15 124.15 - 37.7000 172.00 173.61 -902.59 124.16 - 37.7500 168.00 174.08 -907.07 124.16 - 37.8000 192.00 174.60 -883.59 124.17 - 37.8500 185.00 175.17 -891.16 124.18 - 37.9000 193.00 175.79 -883.78 124.18 - 37.9500 178.00 176.47 -899.46 124.19 - 38.0000 195.00 177.22 -883.21 124.20 - 38.0500 175.00 178.05 -904.04 124.21 - 38.1000 178.00 178.97 -901.95 124.21 - 38.1500 173.00 179.99 -907.97 124.22 - 38.2000 195.00 181.13 -887.11 124.23 - 38.2500 194.00 182.40 -889.39 124.23 - 38.3000 191.00 183.84 -893.83 124.24 - 38.3500 178.00 185.47 -908.46 124.25 - 38.4000 184.00 187.33 -904.31 124.26 - 38.4500 186.00 189.45 -904.43 124.26 - 38.5000 202.00 191.89 -890.88 124.27 - 38.5500 200.00 194.73 -895.71 124.28 - 38.6000 210.00 198.04 -889.02 124.28 - 38.6500 198.00 201.94 -904.93 124.29 - 38.7000 225.00 206.58 -882.57 124.30 - 38.7500 209.00 212.16 -904.15 124.30 - 38.8000 229.00 219.01 -890.99 124.31 - 38.8500 197.00 227.67 -931.65 124.32 - 38.9000 220.00 239.34 -920.33 124.33 - 38.9500 215.00 256.78 -942.76 124.33 - 39.0000 242.00 286.26 -945.25 124.34 - 39.0500 340.00 340.80 -901.78 124.35 - 39.1000 441.00 443.79 -903.78 124.35 - 39.1500 654.00 630.22 -877.21 124.36 - 39.2000 962.00 940.24 -879.23 124.37 - 39.2500 1477.00 1401.76 -825.75 124.37 - 39.3000 2012.00 2004.35 -893.33 124.38 - 39.3500 2634.00 2675.40 -942.38 124.39 - 39.4000 3115.00 3271.91 -1057.90 124.40 - 39.4500 3467.00 3603.94 -1037.92 124.40 - 39.5000 3532.00 3531.27 -900.25 124.41 - 39.5500 3337.00 3087.07 -651.06 124.42 - 39.6000 2595.00 2444.87 -750.86 124.42 - 39.6500 1943.00 1784.73 -742.72 124.43 - 39.7000 1251.00 1225.99 -875.97 124.44 - 39.7500 828.00 817.82 -890.81 124.44 - 39.8000 525.00 554.48 -930.47 124.45 - 39.8500 377.00 401.25 -925.23 124.46 - 39.9000 294.00 318.31 -925.30 124.47 - 39.9500 233.00 274.46 -942.44 124.47 - 40.0000 233.00 250.19 -918.17 124.48 - 40.0500 253.00 235.23 -883.22 124.49 - 40.1000 253.00 224.83 -872.82 124.49 - 40.1500 213.00 216.92 -904.90 124.50 - 40.2000 196.00 210.58 -915.57 124.51 - 40.2500 222.00 205.38 -884.37 124.52 - 40.3000 172.00 201.05 -930.03 124.52 - 40.3500 218.00 197.40 -880.38 124.53 - 40.4000 206.00 194.29 -889.28 124.54 - 40.4500 195.00 191.63 -897.62 124.54 - 40.5000 209.00 189.34 -881.33 124.55 - 40.5500 192.00 187.35 -896.33 124.56 - 40.6000 197.00 185.61 -889.60 124.56 - 40.6500 188.00 184.09 -897.07 124.57 - 40.7000 202.00 182.74 -881.73 124.58 - 40.7500 208.00 181.55 -874.53 124.59 - 40.8000 184.00 180.49 -897.47 124.59 - 40.8500 177.00 179.54 -903.53 124.60 - 40.9000 202.00 178.69 -877.68 124.61 - 40.9500 198.00 177.93 -880.91 124.61 - 41.0000 203.00 177.24 -875.23 124.62 - 41.0500 193.00 176.62 -884.61 124.63 - 41.1000 188.00 176.06 -889.04 124.63 - 41.1500 211.00 175.55 -865.53 124.64 - 41.2000 189.00 175.08 -887.07 124.65 - 41.2500 200.00 174.66 -875.64 124.66 - 41.3000 198.00 174.27 -877.26 124.66 - 41.3500 203.00 173.92 -871.90 124.67 - 41.4000 197.00 173.60 -877.58 124.68 - 41.4500 190.00 173.30 -884.28 124.68 - 41.5000 212.00 173.03 -862.01 124.69 - 41.5500 185.00 172.78 -888.76 124.70 - 41.6000 228.00 172.55 -845.53 124.70 - 41.6500 167.00 172.34 -906.33 124.71 - 41.7000 207.00 172.15 -866.13 124.72 - 41.7500 187.00 171.97 -885.96 124.73 - 41.8000 190.00 171.81 -882.80 124.73 - 41.8500 192.00 171.66 -880.65 124.74 - 41.9000 185.00 171.53 -887.51 124.75 - 41.9500 161.00 171.41 -911.39 124.75 - 42.0000 187.00 171.30 -885.28 124.76 - 42.0500 191.00 171.20 -881.18 124.77 - 42.1000 159.00 171.11 -913.09 124.78 - 42.1500 170.00 171.02 -902.01 124.78 - 42.2000 182.00 170.95 -889.94 124.79 - 42.2500 186.00 170.89 -885.87 124.80 - 42.3000 192.00 170.83 -879.82 124.80 - 42.3500 178.00 170.79 -893.77 124.81 - 42.4000 186.00 170.75 -885.73 124.82 - 42.4500 180.00 170.72 -891.70 124.82 - 42.5000 178.00 170.69 -893.68 124.83 - 42.5500 182.00 170.68 -889.66 124.84 - 42.6000 179.00 170.67 -892.65 124.85 - 42.6500 203.00 170.66 -868.65 124.85 - 42.7000 191.00 170.67 -880.65 124.86 - 42.7500 207.00 170.68 -864.66 124.87 - 42.8000 183.00 170.70 -888.68 124.87 - 42.8500 180.00 170.71 -891.69 124.88 - 42.9000 191.00 170.74 -880.73 124.89 - 42.9500 187.00 170.78 -884.77 124.89 - 43.0000 184.00 170.83 -887.82 124.90 - 43.0500 182.00 170.89 -889.87 124.91 - 43.1000 178.00 170.95 -893.94 124.92 - 43.1500 169.00 171.02 -903.01 124.92 - 43.2000 158.00 171.11 -914.09 124.93 - 43.2500 180.00 171.20 -892.18 124.94 - 43.3000 174.00 171.30 -898.28 124.94 - 43.3500 184.00 171.41 -888.39 124.95 - 43.4000 178.00 171.53 -894.52 124.96 - 43.4500 180.00 171.67 -892.65 124.96 - 43.5000 144.00 171.81 -928.80 124.97 - 43.5500 169.00 171.97 -903.96 124.98 - 43.6000 177.00 172.15 -896.13 124.99 - 43.6500 156.00 172.34 -917.32 124.99 - 43.7000 148.00 172.54 -925.53 125.00 - 43.7500 159.00 172.77 -914.75 125.01 - 43.8000 195.00 173.01 -879.00 125.01 - 43.8500 186.00 173.28 -888.26 125.02 - 43.9000 180.00 173.57 -894.56 125.03 - 43.9500 192.00 173.89 -882.87 125.03 - 44.0000 186.00 174.24 -889.22 125.04 - 44.0500 180.00 174.62 -895.60 125.05 - 44.1000 174.00 175.04 -902.02 125.06 - 44.1500 181.00 175.49 -895.48 125.06 - 44.2000 178.00 176.00 -898.98 125.07 - 44.2500 189.00 176.55 -888.54 125.08 - 44.3000 206.00 177.17 -872.15 125.08 - 44.3500 183.00 177.85 -895.83 125.09 - 44.4000 161.00 178.61 -918.59 125.10 - 44.4500 170.00 179.45 -910.44 125.11 - 44.5000 203.00 180.40 -878.38 125.11 - 44.5500 168.00 181.46 -914.44 125.12 - 44.6000 199.00 182.65 -884.64 125.13 - 44.6500 192.00 184.01 -893.00 125.13 - 44.7000 192.00 185.56 -894.54 125.14 - 44.7500 200.00 187.32 -888.31 125.15 - 44.8000 206.00 189.36 -884.35 125.15 - 44.8500 193.00 191.72 -899.71 125.16 - 44.9000 188.00 194.48 -907.46 125.17 - 44.9500 200.00 197.72 -898.71 125.18 - 45.0000 193.00 201.57 -909.56 125.18 - 45.0500 203.00 206.19 -904.17 125.19 - 45.1000 212.00 211.81 -900.79 125.20 - 45.1500 197.00 218.81 -922.79 125.20 - 45.2000 219.00 227.94 -909.93 125.21 - 45.2500 219.00 240.91 -922.89 125.22 - 45.3000 226.00 261.66 -936.64 125.22 - 45.3500 282.00 298.84 -917.82 125.23 - 45.4000 353.00 369.19 -917.17 125.24 - 45.4500 469.00 500.01 -931.99 125.25 - 45.5000 741.00 726.86 -886.84 125.25 - 45.5500 1176.00 1081.60 -806.59 125.26 - 45.6000 1577.00 1570.62 -894.61 125.27 - 45.6500 2122.00 2151.11 -930.09 125.27 - 45.7000 2726.00 2716.07 -891.05 125.28 - 45.7500 2990.00 3102.46 -1013.45 125.29 - 45.8000 2991.00 3153.72 -1063.70 125.29 - 45.8500 2796.00 2845.66 -950.65 125.30 - 45.9000 2372.00 2311.22 -840.20 125.31 - 45.9500 1752.00 1721.71 -870.69 125.32 - 46.0000 1209.00 1201.15 -893.14 125.32 - 46.0500 824.00 809.09 -886.07 125.33 - 46.1000 512.00 550.26 -939.24 125.34 - 46.1500 353.00 397.13 -945.11 125.34 - 46.2000 273.00 313.59 -941.57 125.35 - 46.2500 259.00 269.50 -911.49 125.36 - 46.3000 233.00 245.43 -913.42 125.37 - 46.3500 220.00 230.89 -911.88 125.37 - 46.4000 228.00 220.94 -893.93 125.38 - 46.4500 231.00 213.46 -883.44 125.39 - 46.5000 218.00 207.51 -890.49 125.39 - 46.5500 210.00 202.65 -893.64 125.40 - 46.6000 212.00 198.61 -887.59 125.41 - 46.6500 187.00 195.21 -909.19 125.41 - 46.7000 207.00 192.32 -886.31 125.42 - 46.7500 212.00 189.85 -878.84 125.43 - 46.8000 188.00 187.72 -900.71 125.44 - 46.8500 178.00 185.88 -908.86 125.44 - 46.9000 186.00 184.27 -899.25 125.45 - 46.9500 192.00 182.85 -891.84 125.46 - 47.0000 192.00 181.61 -890.59 125.46 - 47.0500 186.00 180.50 -895.48 125.47 - 47.1000 208.00 179.51 -872.50 125.48 - 47.1500 199.00 178.63 -880.62 125.48 - 47.2000 165.00 177.84 -913.83 125.49 - 47.2500 212.00 177.13 -866.11 125.50 - 47.3000 191.00 176.48 -886.47 125.51 - 47.3500 185.00 175.90 -891.88 125.51 - 47.4000 171.00 175.37 -905.35 125.52 - 47.4500 176.00 174.88 -899.87 125.53 - 47.5000 179.00 174.44 -896.42 125.53 - 47.5500 187.00 174.03 -888.02 125.54 - 47.6000 181.00 173.66 -893.64 125.55 - 47.6500 173.00 173.31 -901.30 125.55 - 47.7000 167.00 173.00 -906.98 125.56 - 47.7500 182.00 172.70 -891.69 125.57 - 47.8000 171.00 172.43 -902.42 125.58 - 47.8500 185.00 172.18 -888.16 125.58 - 47.9000 177.00 171.95 -895.93 125.59 - 47.9500 154.00 171.73 -918.71 125.60 - 48.0000 200.00 171.52 -872.51 125.60 - 48.0500 177.00 171.33 -895.32 125.61 - 48.1000 184.00 171.16 -888.14 125.62 - 48.1500 166.00 170.99 -905.97 125.63 - 48.2000 181.00 170.83 -890.82 125.63 - 48.2500 208.00 170.69 -863.67 125.64 - 48.3000 186.00 170.55 -885.54 125.65 - 48.3500 164.00 170.42 -907.41 125.65 - 48.4000 196.00 170.30 -875.29 125.66 - 48.4500 169.00 170.19 -902.17 125.67 - 48.5000 173.00 170.08 -898.06 125.67 - 48.5500 200.00 169.98 -870.96 125.68 - 48.6000 163.00 169.88 -907.87 125.69 - 48.6500 173.00 169.79 -897.78 125.70 - 48.7000 187.00 169.70 -883.69 125.70 - 48.7500 177.00 169.62 -893.61 125.71 - 48.8000 200.00 169.55 -870.53 125.72 - 48.8500 171.00 169.47 -899.46 125.72 - 48.9000 192.00 169.41 -878.39 125.73 - 48.9500 178.00 169.34 -892.32 125.74 - 49.0000 169.00 169.28 -901.26 125.74 - 49.0500 160.00 169.22 -910.20 125.75 - 49.1000 182.00 169.16 -888.15 125.76 - 49.1500 173.00 169.11 -897.10 125.77 - 49.2000 170.00 169.06 -900.04 125.77 - 49.2500 181.00 169.01 -889.00 125.78 - 49.3000 170.00 168.97 -899.95 125.79 - 49.3500 164.00 168.92 -905.91 125.79 - 49.4000 166.00 168.88 -903.87 125.80 - 49.4500 174.00 168.84 -895.83 125.81 - 49.5000 173.00 168.81 -896.79 125.81 - 49.5500 137.00 168.77 -932.76 125.82 - 49.6000 166.00 168.74 -903.73 125.83 - 49.6500 194.00 168.71 -875.69 125.84 - 49.7000 160.00 168.68 -909.66 125.84 - 49.7500 152.00 168.65 -917.64 125.85 - 49.8000 180.00 168.63 -889.61 125.86 - 49.8500 160.00 168.60 -909.59 125.86 - 49.9000 149.00 168.58 -920.56 125.87 - 49.9500 172.00 168.33 -897.31 125.88 - 50.0000 170.00 168.31 -899.30 125.89 - 50.0500 175.00 168.30 -894.28 125.89 - 50.1000 162.00 168.28 -907.27 125.90 - 50.1500 168.00 168.27 -901.25 125.91 - 50.2000 186.00 168.26 -883.24 125.91 - 50.2500 179.00 168.25 -890.23 125.92 - 50.3000 165.00 168.24 -904.23 125.93 - 50.3500 155.00 168.24 -914.22 125.93 - 50.4000 170.00 168.23 -899.22 125.94 - 50.4500 162.00 168.23 -907.22 125.95 - 50.5000 157.00 168.24 -912.22 125.95 - 50.5500 173.00 168.24 -896.23 125.96 - 50.6000 149.00 168.25 -920.23 125.97 - 50.6500 167.00 168.26 -902.25 125.98 - 50.7000 165.00 168.28 -904.27 125.98 - 50.7500 157.00 168.31 -912.29 125.99 - 50.8000 177.00 168.34 -892.33 126.00 - 50.8500 187.00 168.39 -882.38 126.00 - 50.9000 155.00 168.46 -914.44 126.01 - 50.9500 194.00 168.56 -875.54 126.02 - 51.0000 147.00 168.72 -922.71 126.02 - 51.0500 169.00 169.04 -901.02 126.03 - 51.1000 166.00 169.64 -904.62 126.04 - 51.1500 193.00 170.75 -878.73 126.05 - 51.2000 168.00 172.64 -905.63 126.05 - 51.2500 188.00 175.53 -888.52 126.06 - 51.3000 182.00 179.40 -898.39 126.07 - 51.3500 180.00 183.81 -904.80 126.07 - 51.4000 177.00 187.82 -911.81 126.08 - 51.4500 188.00 190.12 -903.11 126.09 - 51.5000 187.00 189.69 -903.67 126.09 - 51.5500 178.00 186.74 -909.72 126.10 - 51.6000 177.00 182.48 -906.46 126.11 - 51.6500 184.00 178.14 -895.13 126.11 - 51.7000 172.00 174.53 -903.51 126.12 - 51.7500 188.00 171.94 -884.92 126.13 - 51.8000 194.00 170.29 -877.28 126.14 - 51.8500 179.00 169.35 -891.34 126.14 - 51.9000 176.00 168.85 -893.84 126.15 - 51.9500 180.00 168.58 -889.57 126.16 - 52.0000 169.00 168.43 -900.42 126.16 - 52.0500 178.00 168.34 -891.32 126.17 - 52.1000 165.00 168.27 -904.25 126.18 - 52.1500 149.00 168.22 -920.20 126.18 - 52.2000 168.00 168.17 -901.16 126.19 - 52.2500 157.00 168.14 -912.13 126.20 - 52.3000 151.00 168.11 -918.10 126.21 - 52.3500 181.00 168.09 -888.07 126.21 - 52.4000 172.00 168.07 -897.05 126.22 - 52.4500 178.00 168.05 -891.04 126.23 - 52.5000 179.00 168.04 -890.02 126.23 - 52.5500 171.00 168.03 -898.01 126.24 - 52.6000 129.00 168.02 -940.00 126.25 - 52.6500 180.00 168.01 -888.99 126.25 - 52.7000 154.00 168.00 -914.99 126.26 - 52.7500 182.00 168.00 -886.98 126.27 - 52.8000 166.00 167.99 -902.98 126.28 - 52.8500 156.00 167.99 -912.97 126.28 - 52.9000 164.00 167.99 -904.97 126.29 - 52.9500 166.00 167.99 -902.97 126.30 - 53.0000 176.00 167.99 -892.97 126.30 - 53.0500 182.00 167.99 -886.97 126.31 - 53.1000 173.00 167.99 -895.97 126.32 - 53.1500 160.00 167.99 -908.97 126.32 - 53.2000 169.00 167.99 -899.97 126.33 - 53.2500 162.00 167.99 -906.98 126.34 - 53.3000 164.00 167.99 -904.98 126.34 - 53.3500 165.00 168.00 -903.98 126.35 - 53.4000 177.00 168.00 -891.98 126.36 - 53.4500 173.00 168.00 -895.99 126.37 - 53.5000 158.00 168.01 -910.99 126.37 - 53.5500 164.00 168.01 -905.00 126.38 - 53.6000 175.00 168.02 -894.00 126.39 - 53.6500 166.00 168.02 -903.01 126.39 - 53.7000 161.00 168.03 -908.02 126.40 - 53.7500 167.00 168.04 -902.02 126.41 - 53.8000 136.00 168.05 -933.03 126.41 - 53.8500 167.00 168.05 -902.04 126.42 - 53.9000 152.00 168.06 -917.05 126.43 - 53.9500 159.00 168.07 -910.05 126.44 - 54.0000 172.00 168.08 -897.06 126.44 - 54.0500 179.00 168.09 -890.07 126.45 - 54.1000 169.00 168.10 -900.08 126.46 - 54.1500 165.00 168.11 -904.09 126.46 - 54.2000 166.00 168.12 -903.11 126.47 - 54.2500 162.00 168.13 -907.12 126.48 - 54.3000 175.00 168.15 -894.13 126.48 - 54.3500 162.00 168.16 -907.14 126.49 - 54.4000 145.00 168.17 -924.16 126.50 - 54.4500 148.00 168.19 -921.17 126.51 - 54.5000 157.00 168.21 -912.19 126.51 - 54.5500 176.00 168.22 -893.21 126.52 - 54.6000 162.00 168.24 -907.23 126.53 - 54.6500 153.00 168.26 -916.25 126.53 - 54.7000 178.00 168.28 -891.27 126.54 - 54.7500 147.00 168.30 -922.29 126.55 - 54.8000 146.00 168.33 -923.31 126.55 - 54.8500 170.00 168.35 -899.34 126.56 - 54.9000 155.00 168.38 -914.36 126.57 - 54.9500 170.00 168.41 -899.39 126.57 - 55.0000 142.00 168.44 -927.43 126.58 - 55.0500 154.00 168.47 -915.46 126.59 - 55.1000 150.00 168.51 -919.50 126.60 - 55.1500 145.00 168.55 -924.54 126.60 - 55.2000 151.00 168.60 -918.58 126.61 - 55.2500 162.00 168.64 -907.63 126.62 - 55.3000 153.00 168.70 -916.68 126.62 - 55.3500 170.00 168.75 -899.74 126.63 - 55.4000 153.00 168.82 -916.80 126.64 - 55.4500 156.00 168.89 -913.87 126.64 - 55.5000 163.00 168.97 -906.95 126.65 - 55.5500 149.00 169.06 -921.04 126.66 - 55.6000 135.00 169.16 -935.14 126.67 - 55.6500 158.00 169.27 -912.25 126.67 - 55.7000 144.00 169.40 -926.38 126.68 - 55.7500 152.00 169.55 -918.53 126.69 - 55.8000 165.00 169.72 -905.70 126.69 - 55.8500 164.00 169.92 -906.90 126.70 - 55.9000 175.00 170.15 -896.13 126.71 - 55.9500 150.00 170.42 -921.41 126.71 - 56.0000 168.00 170.76 -903.74 126.72 - 56.0500 159.00 171.16 -913.14 126.73 - 56.1000 187.00 171.65 -885.64 126.73 - 56.1500 170.00 172.10 -903.08 126.74 - 56.2000 159.00 173.01 -914.99 126.75 - 56.2500 148.00 174.67 -927.65 126.76 - 56.3000 159.00 177.22 -919.20 126.76 - 56.3500 174.00 182.02 -909.01 126.77 - 56.4000 195.00 190.96 -896.94 126.78 - 56.4500 219.00 206.47 -888.45 126.78 - 56.5000 216.00 230.72 -915.70 126.79 - 56.5500 271.00 264.06 -894.04 126.80 - 56.6000 337.00 303.33 -867.32 126.80 - 56.6500 417.00 340.87 -824.85 126.81 - 56.7000 390.00 365.04 -876.02 126.82 - 56.7500 414.00 365.38 -852.37 126.83 - 56.8000 388.00 341.74 -854.72 126.83 - 56.8500 317.00 304.42 -888.40 126.84 - 56.9000 307.00 265.09 -859.07 126.85 - 56.9500 250.00 231.55 -882.53 126.85 - 57.0000 205.00 207.08 -903.06 126.86 - 57.0500 167.00 191.39 -925.37 126.87 - 57.1000 179.00 182.33 -904.32 126.87 - 57.1500 159.00 177.47 -919.45 126.88 - 57.2000 170.00 174.89 -905.88 126.89 - 57.2500 168.00 173.45 -906.44 126.90 - 57.3000 180.00 172.55 -893.54 126.90 - 57.3500 144.00 171.92 -928.90 126.91 - 57.4000 178.00 171.43 -894.41 126.92 - 57.4500 203.00 171.04 -869.03 126.92 - 57.5000 159.00 170.72 -912.71 126.93 - 57.5500 165.00 170.46 -906.45 126.94 - 57.6000 164.00 170.24 -907.23 126.94 - 57.6500 135.00 170.06 -936.04 126.95 - 57.7000 157.00 169.90 -913.89 126.96 - 57.7500 162.00 169.77 -908.75 126.96 - 57.8000 175.00 169.65 -895.64 126.97 - 57.8500 161.00 169.56 -909.54 126.98 - 57.9000 174.00 169.47 -896.46 126.99 - 57.9500 187.00 169.40 -883.38 126.99 - 58.0000 164.00 169.33 -906.32 127.00 - 58.0500 188.00 169.28 -882.26 127.01 - 58.1000 163.00 169.23 -907.21 127.01 - 58.1500 177.00 169.18 -893.17 127.02 - 58.2000 181.00 169.15 -889.13 127.03 - 58.2500 156.00 169.11 -914.10 127.03 - 58.3000 163.00 169.09 -907.07 127.04 - 58.3500 190.00 169.06 -880.05 127.05 - 58.4000 162.00 169.04 -908.02 127.06 - 58.4500 186.00 169.02 -884.01 127.06 - 58.5000 169.00 169.00 -900.99 127.07 - 58.5500 160.00 168.99 -909.97 127.08 - 58.6000 171.00 168.98 -898.96 127.08 - 58.6500 160.00 168.97 -909.95 127.09 - 58.7000 174.00 168.96 -895.94 127.10 - 58.7500 163.00 168.95 -906.94 127.10 - 58.8000 180.00 168.95 -889.93 127.11 - 58.8500 176.00 168.94 -893.93 127.12 - 58.9000 174.00 168.94 -895.93 127.13 - 58.9500 177.00 168.94 -892.92 127.13 - 59.0000 186.00 168.94 -883.92 127.14 - 59.0500 157.00 168.94 -912.92 127.15 - 59.1000 188.00 168.94 -881.93 127.15 - 59.1500 162.00 168.94 -907.93 127.16 - 59.2000 160.00 168.95 -909.93 127.17 - 59.2500 196.00 168.95 -873.93 127.17 - 59.3000 178.00 168.95 -891.94 127.18 - 59.3500 188.00 168.96 -881.94 127.19 - 59.4000 161.00 168.96 -908.95 127.19 - 59.4500 157.00 168.97 -912.96 127.20 - 59.5000 183.00 168.98 -886.96 127.21 - 59.5500 169.00 168.98 -900.97 127.22 - 59.6000 150.00 168.99 -919.98 127.22 - 59.6500 195.00 169.00 -874.98 127.23 - 59.7000 175.00 169.01 -894.99 127.24 - 59.7500 160.00 169.02 -910.00 127.24 - 59.8000 168.00 169.03 -902.01 127.25 - 59.8500 191.00 169.04 -879.02 127.26 - 59.9000 181.00 169.05 -889.03 127.26 - 59.9500 168.00 169.06 -902.04 127.27 - 60.0000 181.00 169.07 -889.05 127.28 - 60.0500 158.00 169.08 -912.07 127.29 - 60.1000 160.00 169.09 -910.08 127.29 - 60.1500 151.00 169.11 -919.09 127.30 - 60.2000 171.00 169.12 -899.10 127.31 - 60.2500 167.00 169.13 -903.12 127.31 - 60.3000 160.00 169.15 -910.13 127.32 - 60.3500 157.00 169.16 -913.14 127.33 - 60.4000 172.00 169.17 -898.16 127.33 - 60.4500 140.00 169.19 -930.17 127.34 - 60.5000 172.00 169.20 -898.19 127.35 - 60.5500 150.00 169.22 -920.20 127.35 - 60.6000 179.00 169.24 -891.22 127.36 - 60.6500 153.00 169.25 -917.24 127.37 - 60.7000 170.00 169.27 -900.25 127.38 - 60.7500 184.00 169.29 -886.27 127.38 - 60.8000 158.00 169.30 -912.29 127.39 - 60.8500 177.00 169.32 -893.31 127.40 - 60.9000 159.00 169.34 -911.33 127.40 - 60.9500 157.00 169.36 -913.35 127.41 - 61.0000 168.00 169.38 -902.36 127.42 - 61.0500 154.00 169.40 -916.38 127.42 - 61.1000 170.00 169.42 -900.41 127.43 - 61.1500 147.00 169.44 -923.43 127.44 - 61.2000 161.00 169.46 -909.45 127.45 - 61.2500 175.00 169.48 -895.47 127.45 - 61.3000 170.00 169.51 -900.49 127.46 - 61.3500 153.00 169.53 -917.51 127.47 - 61.4000 165.00 169.55 -905.54 127.47 - 61.4500 164.00 169.58 -906.56 127.48 - 61.5000 174.00 169.60 -896.59 127.49 - 61.5500 160.00 169.63 -910.61 127.49 - 61.6000 188.00 169.65 -882.64 127.50 - 61.6500 182.00 169.68 -888.67 127.51 - 61.7000 197.00 169.71 -873.69 127.52 - 61.7500 163.00 169.74 -907.72 127.52 - 61.8000 176.00 169.76 -894.75 127.53 - 61.8500 157.00 169.79 -913.78 127.54 - 61.9000 166.00 169.83 -904.81 127.54 - 61.9500 173.00 169.86 -897.84 127.55 - 62.0000 167.00 169.89 -903.87 127.56 - 62.0500 175.00 169.92 -895.91 127.56 - 62.1000 143.00 169.96 -927.94 127.57 - 62.1500 148.00 169.99 -922.98 127.58 - 62.2000 178.00 170.03 -893.01 127.58 - 62.2500 180.00 170.07 -891.05 127.59 - 62.3000 141.00 170.11 -930.09 127.60 - 62.3500 202.00 170.15 -869.13 127.61 - 62.4000 172.00 170.19 -899.17 127.61 - 62.4500 169.00 170.23 -902.21 127.62 - 62.5000 143.00 170.27 -928.26 127.63 - 62.5500 146.00 170.32 -925.30 127.63 - 62.6000 169.00 170.37 -902.35 127.64 - 62.6500 146.00 170.42 -925.40 127.65 - 62.7000 156.00 170.47 -915.45 127.65 - 62.7500 147.00 170.52 -924.50 127.66 - 62.8000 158.00 170.57 -913.56 127.67 - 62.8500 178.00 170.63 -893.61 127.68 - 62.9000 163.00 170.69 -908.67 127.68 - 62.9500 168.00 170.75 -903.73 127.69 - 63.0000 164.00 170.81 -907.80 127.70 - 63.0500 180.00 170.88 -891.86 127.70 - 63.1000 189.00 170.95 -882.93 127.71 - 63.1500 164.00 171.02 -908.00 127.72 - 63.2000 181.00 171.09 -891.08 127.72 - 63.2500 179.00 171.17 -893.16 127.73 - 63.3000 147.00 171.25 -925.24 127.74 - 63.3500 179.00 171.34 -893.32 127.75 - 63.4000 150.00 171.43 -922.41 127.75 - 63.4500 168.00 171.52 -904.51 127.76 - 63.5000 156.00 171.62 -916.60 127.77 - 63.5500 181.00 171.72 -891.71 127.77 - 63.6000 170.00 171.83 -902.82 127.78 - 63.6500 181.00 171.94 -891.93 127.79 - 63.7000 184.00 172.06 -889.05 127.79 - 63.7500 153.00 172.19 -920.17 127.80 - 63.8000 166.00 172.32 -907.31 127.81 - 63.8500 166.00 172.46 -907.45 127.81 - 63.9000 169.00 172.61 -904.60 127.82 - 63.9500 175.00 172.77 -898.75 127.83 - 64.0000 157.00 172.93 -916.92 127.84 - 64.0500 165.00 173.11 -909.10 127.84 - 64.1000 169.00 173.30 -905.28 127.85 - 64.1500 164.00 173.50 -910.48 127.86 - 64.2000 181.00 173.71 -893.70 127.86 - 64.2500 189.00 173.94 -885.92 127.87 - 64.3000 179.00 174.18 -896.17 127.88 - 64.3500 157.00 174.44 -918.43 127.88 - 64.4000 189.00 174.72 -886.71 127.89 - 64.4500 167.00 175.02 -909.01 127.90 - 64.5000 178.00 175.35 -898.33 127.91 - 64.5500 144.00 175.70 -932.68 127.91 - 64.6000 180.00 176.08 -897.06 127.92 - 64.6500 182.00 176.49 -895.47 127.93 - 64.7000 199.00 176.94 -878.92 127.93 - 64.7500 172.00 177.42 -906.41 127.94 - 64.8000 191.00 177.95 -887.94 127.95 - 64.8500 166.00 178.54 -913.52 127.95 - 64.9000 157.00 179.17 -923.16 127.96 - 64.9500 197.00 179.88 -883.86 127.97 - 65.0000 204.00 180.66 -877.64 127.97 - 65.0500 183.00 181.52 -899.51 127.98 - 65.1000 189.00 182.49 -894.47 127.99 - 65.1500 189.00 183.58 -895.56 128.00 - 65.2000 170.00 184.79 -915.77 128.00 - 65.2500 188.00 186.16 -899.14 128.01 - 65.3000 176.00 187.71 -912.69 128.02 - 65.3500 172.00 189.47 -918.46 128.02 - 65.4000 182.00 191.50 -910.49 128.03 - 65.4500 205.00 193.85 -889.83 128.04 - 65.5000 191.00 196.57 -906.56 128.04 - 65.5500 192.00 199.76 -908.75 128.05 - 65.6000 190.00 203.54 -914.52 128.06 - 65.6500 194.00 208.04 -915.03 128.07 - 65.7000 212.00 213.48 -902.47 128.07 - 65.7500 221.00 220.16 -900.15 128.08 - 65.8000 227.00 228.59 -902.58 128.09 - 65.8500 227.00 239.86 -913.84 128.09 - 65.9000 239.00 256.40 -918.38 128.10 - 65.9500 261.00 283.78 -923.76 128.11 - 66.0000 301.00 333.75 -933.74 128.11 - 66.0500 409.00 427.48 -919.47 128.12 - 66.1000 559.00 596.70 -938.69 128.13 - 66.1500 820.00 877.05 -958.03 128.14 - 66.2000 1276.00 1290.81 -915.80 128.14 - 66.2500 1776.00 1822.92 -947.90 128.15 - 66.3000 2322.00 2397.58 -976.56 128.16 - 66.3500 2880.00 2872.69 -893.68 128.16 - 66.4000 3051.00 3069.53 -919.51 128.17 - 66.4500 2980.00 2892.60 -813.59 128.18 - 66.5000 2572.00 2428.22 -757.21 128.18 - 66.5500 1961.00 1854.78 -794.77 128.19 - 66.6000 1315.00 1317.86 -903.84 128.20 - 66.6500 919.00 896.53 -878.52 128.20 - 66.7000 548.00 609.20 -962.19 128.21 - 66.7500 405.00 434.67 -930.65 128.22 - 66.8000 299.00 337.68 -939.66 128.23 - 66.8500 309.00 285.95 -877.94 128.23 - 66.9000 279.00 257.70 -879.68 128.24 - 66.9500 281.00 240.75 -860.74 128.25 - 67.0000 235.00 229.29 -895.27 128.25 - 67.0500 239.00 220.75 -882.73 128.26 - 67.1000 212.00 214.00 -902.99 128.27 - 67.1500 228.00 208.52 -881.50 128.27 - 67.2000 231.00 203.98 -873.97 128.28 - 67.2500 198.00 200.19 -903.17 128.29 - 67.3000 223.00 196.98 -874.96 128.30 - 67.3500 201.00 194.24 -894.23 128.30 - 67.4000 208.00 191.90 -884.88 128.31 - 67.4500 207.00 189.87 -883.85 128.32 - 67.5000 217.00 188.10 -872.08 128.32 - 67.5500 196.00 186.55 -891.54 128.33 - 67.6000 182.00 185.19 -904.17 128.34 - 67.6500 182.00 183.98 -902.97 128.34 - 67.7000 186.00 182.91 -897.90 128.35 - 67.7500 176.00 181.96 -906.94 128.36 - 67.8000 192.00 181.10 -890.09 128.37 - 67.8500 215.00 180.33 -866.32 128.37 - 67.9000 178.00 179.64 -902.62 128.38 - 67.9500 191.00 179.01 -889.00 128.39 - 68.0000 178.00 178.44 -901.42 128.39 - 68.0500 185.00 177.92 -893.91 128.40 - 68.1000 171.00 177.45 -907.43 128.41 - 68.1500 174.00 177.01 -904.00 128.41 - 68.2000 193.00 176.61 -884.60 128.42 - 68.2500 182.00 176.25 -895.23 128.43 - 68.3000 178.00 175.91 -898.90 128.43 - 68.3500 196.00 175.60 -880.58 128.44 - 68.4000 178.00 175.31 -898.30 128.45 - 68.4500 173.00 175.05 -903.03 128.46 - 68.5000 175.00 174.80 -900.78 128.46 - 68.5500 178.00 174.57 -897.55 128.47 - 68.6000 177.00 174.36 -898.34 128.48 - 68.6500 176.00 174.16 -899.14 128.48 - 68.7000 200.00 173.97 -874.96 128.49 - 68.7500 177.00 173.80 -897.78 128.50 - 68.8000 185.00 173.63 -889.62 128.50 - 68.8500 167.00 173.48 -907.47 128.51 - 68.9000 158.00 173.34 -916.32 128.52 - 68.9500 176.00 173.21 -898.19 128.53 - 69.0000 192.00 173.08 -882.07 128.53 - 69.0500 174.00 172.96 -899.95 128.54 - 69.1000 154.00 172.85 -919.84 128.55 - 69.1500 153.00 172.75 -920.73 128.55 - 69.2000 167.00 172.65 -906.63 128.56 - 69.2500 168.00 172.56 -905.54 128.57 - 69.3000 167.00 172.47 -906.45 128.57 - 69.3500 163.00 172.59 -910.57 128.58 - 69.4000 157.00 172.51 -916.50 128.59 - 69.4500 185.00 172.44 -888.43 128.60 - 69.5000 151.00 172.38 -922.36 128.60 - 69.5500 176.00 172.31 -897.30 128.61 - 69.6000 187.00 172.26 -886.24 128.62 - 69.6500 170.00 172.20 -903.19 128.62 - 69.7000 164.00 172.15 -909.13 128.63 - 69.7500 204.00 172.10 -869.09 128.64 - 69.8000 169.00 172.06 -904.04 128.64 - 69.8500 191.00 172.01 -882.00 128.65 - 69.9000 177.00 171.98 -895.96 128.66 - 69.9500 157.00 171.94 -915.93 128.66 - 70.0000 173.00 171.91 -899.90 128.67 - 70.0500 199.00 171.88 -873.87 128.68 - 70.1000 168.00 171.86 -904.84 128.69 - 70.1500 191.00 171.84 -881.82 128.69 - 70.2000 165.00 171.82 -907.81 128.70 - 70.2500 156.00 171.81 -916.80 128.71 - 70.3000 163.00 171.81 -909.79 128.71 - 70.3500 149.00 171.81 -923.80 128.72 - 70.4000 199.00 171.83 -873.81 128.73 - 70.4500 158.00 171.86 -914.85 128.73 - 70.5000 158.00 171.94 -914.92 128.74 - 70.5500 150.00 172.09 -923.08 128.75 - 70.6000 197.00 172.40 -876.38 128.76 - 70.6500 167.00 172.97 -906.96 128.76 - 70.7000 180.00 173.94 -894.93 128.77 - 70.7500 187.00 175.40 -889.38 128.78 - 70.8000 190.00 177.30 -888.28 128.78 - 70.8500 169.00 179.39 -911.38 128.79 - 70.9000 214.00 181.19 -868.17 128.80 - 70.9500 188.00 182.02 -895.01 128.80 - 71.0000 200.00 181.49 -882.48 128.81 - 71.0500 186.00 179.86 -894.84 128.82 - 71.1000 169.00 177.76 -909.74 128.82 - 71.1500 166.00 175.75 -910.73 128.83 - 71.2000 175.00 174.14 -900.13 128.84 - 71.2500 170.00 173.03 -904.01 128.85 - 71.3000 191.00 172.34 -882.32 128.85 - 71.3500 185.00 171.95 -887.93 128.86 - 71.4000 191.00 171.73 -881.72 128.87 - 71.4500 181.00 171.62 -891.60 128.87 - 71.5000 188.00 171.54 -884.53 128.88 - 71.5500 164.00 171.50 -908.48 128.89 - 71.6000 185.00 171.46 -887.44 128.89 - 71.6500 168.00 171.43 -904.41 128.90 - 71.7000 168.00 171.41 -904.39 128.91 - 71.7500 167.00 171.39 -905.37 128.92 - 71.8000 158.00 171.37 -914.36 128.92 - 71.8500 173.00 171.36 -899.34 128.93 - 71.9000 177.00 171.35 -895.33 128.94 - 71.9500 193.00 171.34 -879.33 128.94 - 72.0000 190.00 171.33 -882.32 128.95 - 72.0500 174.00 171.33 -898.31 128.96 - 72.1000 161.00 171.33 -911.31 128.96 - 72.1500 147.00 171.32 -925.31 128.97 - 72.2000 165.00 171.32 -907.31 128.98 - 72.2500 188.00 171.32 -884.31 128.99 - 72.3000 172.00 171.32 -900.31 128.99 - 72.3500 176.00 171.33 -896.31 129.00 - 72.4000 167.00 171.33 -905.31 129.01 - 72.4500 186.00 171.33 -886.32 129.01 - 72.5000 178.00 171.34 -894.32 129.02 - 72.5500 158.00 171.34 -914.33 129.03 - 72.6000 168.00 171.35 -904.34 129.03 - 72.6500 180.00 171.36 -892.34 129.04 - 72.7000 154.00 171.37 -918.35 129.05 - 72.7500 162.00 171.38 -910.36 129.05 - 72.8000 168.00 171.39 -904.37 129.06 - 72.8500 194.00 171.40 -878.38 129.07 - 72.9000 164.00 171.41 -908.39 129.08 - 72.9500 169.00 171.42 -903.41 129.08 - 73.0000 160.00 171.43 -912.42 129.09 - 73.0500 164.00 171.45 -908.43 129.10 - 73.1000 171.00 171.46 -901.45 129.10 - 73.1500 169.00 171.48 -903.47 129.11 - 73.2000 167.00 171.50 -905.48 129.12 - 73.2500 150.00 171.52 -922.50 129.12 - 73.3000 173.00 171.54 -899.52 129.13 - 73.3500 183.00 171.56 -889.54 129.14 - 73.4000 169.00 171.58 -903.57 129.15 - 73.4500 180.00 171.61 -892.59 129.15 - 73.5000 173.00 171.73 -899.72 129.16 - 73.5500 195.00 171.76 -877.75 129.17 - 73.6000 178.00 171.79 -894.78 129.17 - 73.6500 193.00 171.82 -879.81 129.18 - 73.7000 179.00 171.86 -893.84 129.19 - 73.7500 153.00 171.90 -919.88 129.19 - 73.8000 169.00 171.94 -903.92 129.20 - 73.8500 165.00 171.98 -907.97 129.21 - 73.9000 172.00 172.03 -901.01 129.22 - 73.9500 171.00 172.08 -902.07 129.22 - 74.0000 178.00 172.14 -895.12 129.23 - 74.0500 180.00 172.20 -893.18 129.24 - 74.1000 168.00 172.26 -905.25 129.24 - 74.1500 169.00 172.34 -904.32 129.25 - 74.2000 190.00 172.42 -883.40 129.26 - 74.2500 170.00 172.51 -903.49 129.26 - 74.3000 178.00 172.61 -895.59 129.27 - 74.3500 158.00 172.72 -915.71 129.28 - 74.4000 185.00 172.85 -888.84 129.28 - 74.4500 181.00 173.00 -892.98 129.29 - 74.5000 173.00 173.16 -901.15 129.30 - 74.5500 163.00 173.36 -911.34 129.31 - 74.6000 184.00 173.59 -890.57 129.31 - 74.6500 181.00 173.86 -893.84 129.32 - 74.7000 192.00 174.18 -883.17 129.33 - 74.7500 166.00 174.58 -909.56 129.33 - 74.8000 168.00 175.08 -908.06 129.34 - 74.8500 200.00 175.76 -876.75 129.35 - 74.9000 188.00 176.79 -889.77 129.35 - 74.9500 190.00 178.53 -889.51 129.36 - 75.0000 211.00 181.70 -871.68 129.37 - 75.0500 172.00 187.50 -916.49 129.38 - 75.1000 198.00 197.57 -900.55 129.38 - 75.1500 230.00 213.46 -884.45 129.39 - 75.2000 264.00 235.74 -872.72 129.40 - 75.2500 227.00 262.77 -936.75 129.40 - 75.3000 289.00 289.92 -901.90 129.41 - 75.3500 290.00 309.42 -920.41 129.42 - 75.4000 284.00 313.21 -930.19 129.42 - 75.4500 250.00 299.39 -950.37 129.43 - 75.5000 233.00 274.36 -942.35 129.44 - 75.5500 239.00 246.59 -908.57 129.44 - 75.6000 239.00 222.09 -884.07 129.45 - 75.6500 204.00 203.62 -900.61 129.46 - 75.7000 178.00 191.40 -914.39 129.47 - 75.7500 189.00 184.14 -896.12 129.47 - 75.8000 202.00 180.13 -879.12 129.48 - 75.8500 181.00 177.99 -897.98 129.49 - 75.9000 190.00 176.80 -887.79 129.49 - 75.9500 177.00 176.07 -900.06 129.50 - 76.0000 199.00 175.58 -877.57 129.51 - 76.0500 193.00 175.22 -883.20 129.51 - 76.1000 170.00 174.94 -905.93 129.52 - 76.1500 170.00 174.73 -905.71 129.53 - 76.2000 165.00 174.56 -910.54 129.54 - 76.2500 192.00 174.43 -883.41 129.54 - 76.3000 171.00 174.33 -904.31 129.55 - 76.3500 169.00 174.25 -906.24 129.56 - 76.4000 168.00 174.20 -907.19 129.56 - 76.4500 183.00 174.17 -892.15 129.57 - 76.5000 173.00 174.15 -902.13 129.58 - 76.5500 178.00 174.14 -897.13 129.58 - 76.6000 175.00 173.93 -899.92 129.59 - 76.6500 191.00 173.95 -883.94 129.60 - 76.7000 166.00 173.99 -908.97 129.61 - 76.7500 187.00 174.03 -888.01 129.61 - 76.8000 191.00 174.08 -884.06 129.62 - 76.8500 184.00 174.14 -891.12 129.63 - 76.9000 168.00 174.21 -907.19 129.63 - 76.9500 177.00 174.28 -898.27 129.64 - 77.0000 205.00 174.37 -870.35 129.65 - 77.0500 188.00 174.46 -887.44 129.65 - 77.1000 166.00 174.56 -909.55 129.66 - 77.1500 180.00 174.67 -895.66 129.67 - 77.2000 179.00 174.79 -896.78 129.67 - 77.2500 179.00 174.92 -896.91 129.68 - 77.3000 163.00 175.06 -913.05 129.69 - 77.3500 188.00 175.21 -888.20 129.70 - 77.4000 169.00 175.38 -907.36 129.70 - 77.4500 179.00 175.55 -897.54 129.71 - 77.5000 169.00 175.74 -907.72 129.72 - 77.5500 201.00 175.94 -875.92 129.72 - 77.6000 184.00 176.16 -893.14 129.73 - 77.6500 187.00 176.39 -890.37 129.74 - 77.7000 207.00 176.64 -870.63 129.74 - 77.7500 170.00 176.91 -907.90 129.75 - 77.8000 193.00 177.20 -885.19 129.76 - 77.8500 189.00 177.52 -889.51 129.77 - 77.9000 205.00 177.86 -873.85 129.77 - 77.9500 183.00 178.24 -896.22 129.78 - 78.0000 179.00 178.64 -900.63 129.79 - 78.0500 188.00 179.08 -892.07 129.79 - 78.1000 194.00 179.57 -886.55 129.80 - 78.1500 220.00 180.09 -861.08 129.81 - 78.2000 195.00 180.67 -886.66 129.81 - 78.2500 176.00 181.31 -906.30 129.82 - 78.3000 208.00 182.02 -875.00 129.83 - 78.3500 185.00 182.80 -898.78 129.84 - 78.4000 217.00 183.67 -867.65 129.84 - 78.4500 203.00 184.64 -882.62 129.85 - 78.5000 200.00 185.73 -886.71 129.86 - 78.5500 196.00 186.95 -891.94 129.86 - 78.6000 197.00 188.34 -892.33 129.87 - 78.6500 217.00 189.92 -873.91 129.88 - 78.7000 179.00 191.73 -913.71 129.88 - 78.7500 184.00 193.80 -910.79 129.89 - 78.8000 187.00 196.21 -910.20 129.90 - 78.8500 219.00 199.03 -881.01 129.90 - 78.9000 193.00 202.34 -910.32 129.91 - 78.9500 214.00 206.27 -893.25 129.92 - 79.0000 207.00 210.99 -904.97 129.93 - 79.0500 199.00 216.74 -918.73 129.93 - 79.1000 224.00 223.92 -900.91 129.94 - 79.1500 244.00 233.29 -890.28 129.95 - 79.2000 217.00 246.52 -930.51 129.95 - 79.2500 266.00 267.36 -902.35 129.96 - 79.3000 281.00 303.69 -923.68 129.97 - 79.3500 425.00 370.17 -846.15 129.97 - 79.4000 527.00 489.67 -863.65 129.98 - 79.4500 735.00 690.51 -856.50 129.99 - 79.5000 1057.00 995.76 -839.75 130.00 - 79.5500 1483.00 1405.78 -823.76 130.00 - 79.6000 1955.00 1879.79 -825.78 130.01 - 79.6500 2315.00 2324.05 -910.04 130.02 - 79.7000 2552.00 2598.91 -947.90 130.02 - 79.7500 2506.00 2582.86 -977.84 130.03 - 79.8000 2261.00 2283.89 -923.87 130.04 - 79.8500 1842.00 1830.63 -889.61 130.04 - 79.9000 1328.00 1359.98 -932.96 130.05 - 79.9500 911.00 959.67 -949.65 130.06 - 80.0000 592.00 665.69 -974.67 130.07 - 80.0500 430.00 474.46 -945.45 130.07 - 80.1000 312.00 361.67 -950.65 130.08 - 80.1500 284.00 299.25 -916.24 130.09 - 80.2000 285.00 265.09 -881.07 130.09 - 80.2500 247.00 245.34 -899.32 130.10 - 80.3000 250.00 232.67 -883.65 130.11 - 80.3500 231.00 223.62 -893.60 130.11 - 80.4000 272.00 216.66 -845.64 130.12 - 80.4500 235.00 211.07 -877.05 130.13 - 80.5000 188.00 206.48 -919.46 130.13 - 80.5500 223.00 202.66 -880.65 130.14 - 80.6000 218.00 199.46 -882.44 130.15 - 80.6500 221.00 196.74 -876.72 130.16 - 80.7000 210.00 194.41 -885.40 130.16 - 80.7500 199.00 192.41 -894.40 130.17 - 80.8000 207.00 190.68 -884.67 130.18 - 80.8500 208.00 189.18 -882.16 130.18 - 80.9000 178.00 187.86 -910.85 130.19 - 80.9500 194.00 186.71 -893.69 130.20 - 81.0000 202.00 185.69 -884.67 130.20 - 81.0500 226.00 184.78 -859.77 130.21 - 81.1000 209.00 183.98 -875.97 130.22 - 81.1500 194.00 183.27 -890.26 130.23 - 81.2000 179.00 182.64 -904.62 130.23 - 81.2500 183.00 182.07 -900.06 130.24 - 81.3000 187.00 181.57 -895.55 130.25 - 81.3500 198.00 181.11 -884.10 130.25 - 81.4000 198.00 180.71 -883.70 130.26 - 81.4500 209.00 180.35 -872.34 130.27 - 81.5000 187.00 180.05 -894.04 130.27 - 81.5500 211.00 179.77 -869.75 130.28 - 81.6000 198.00 179.51 -882.50 130.29 - 81.6500 164.00 179.29 -916.28 130.29 - 81.7000 200.00 179.10 -880.09 130.30 - 81.7500 212.00 178.94 -867.92 130.31 - 81.8000 197.00 178.80 -882.78 130.32 - 81.8500 191.00 178.68 -888.66 130.32 - 81.9000 195.00 178.59 -884.57 130.33 - 81.9500 217.00 178.52 -862.50 130.34 - 82.0000 189.00 178.47 -890.45 130.34 - 82.0500 182.00 178.44 -897.43 130.35 - 82.1000 174.00 178.44 -905.43 130.36 - 82.1500 182.00 178.46 -897.45 130.36 - 82.2000 199.00 178.50 -880.49 130.37 - 82.2500 179.00 178.57 -900.56 130.38 - 82.3000 197.00 178.66 -882.65 130.39 - 82.3500 228.00 178.78 -851.77 130.39 - 82.4000 170.00 178.93 -909.92 130.40 - 82.4500 203.00 179.11 -877.09 130.41 - 82.5000 232.00 179.32 -848.31 130.41 - 82.5500 178.00 179.57 -902.56 130.42 - 82.6000 216.00 179.87 -864.85 130.43 - 82.6500 205.00 180.21 -876.19 130.43 - 82.7000 185.00 180.60 -896.58 130.44 - 82.7500 212.00 181.05 -870.03 130.45 - 82.8000 199.00 181.57 -883.55 130.46 - 82.8500 169.00 182.17 -914.16 130.46 - 82.9000 165.00 182.87 -918.85 130.47 - 82.9500 203.00 183.67 -881.66 130.48 - 83.0000 215.00 184.61 -870.59 130.48 - 83.0500 199.00 185.70 -887.68 130.49 - 83.1000 200.00 186.98 -887.97 130.50 - 83.1500 174.00 188.50 -915.48 130.50 - 83.2000 192.00 190.30 -899.28 130.51 - 83.2500 206.00 192.46 -887.45 130.52 - 83.3000 191.00 195.09 -905.08 130.52 - 83.3500 203.00 198.35 -896.33 130.53 - 83.4000 210.00 202.52 -893.51 130.54 - 83.4500 194.00 208.22 -915.20 130.55 - 83.5000 245.00 216.79 -872.77 130.55 - 83.5500 242.00 231.10 -890.09 130.56 - 83.6000 255.00 256.77 -902.75 130.57 - 83.6500 310.00 303.08 -894.06 130.57 - 83.7000 408.00 382.69 -875.67 130.58 - 83.7500 498.00 508.42 -911.40 130.59 - 83.8000 729.00 685.98 -857.97 130.59 - 83.8500 934.00 905.83 -872.81 130.60 - 83.9000 1121.00 1135.48 -915.46 130.61 - 83.9500 1320.00 1317.40 -898.39 130.62 - 84.0000 1476.00 1383.37 -808.35 130.62 - 84.0500 1276.00 1301.89 -926.88 130.63 - 84.1000 1129.00 1111.19 -883.18 130.64 - 84.1500 887.00 880.20 -894.18 130.64 - 84.2000 643.00 663.89 -921.87 130.65 - 84.2500 490.00 491.78 -902.76 130.66 - 84.3000 343.00 371.64 -929.63 130.66 - 84.3500 284.00 296.30 -913.28 130.67 - 84.4000 263.00 252.79 -890.78 130.68 - 84.4500 229.00 228.73 -900.71 130.69 - 84.5000 235.00 215.20 -881.19 130.69 - 84.5500 246.00 207.01 -862.00 130.70 - 84.6000 205.00 201.48 -897.47 130.71 - 84.6500 217.00 197.38 -881.37 130.71 - 84.7000 217.00 194.16 -878.15 130.72 - 84.7500 197.00 191.54 -895.52 130.73 - 84.8000 195.00 189.36 -895.35 130.73 - 84.8500 232.00 187.54 -856.53 130.74 - 84.9000 182.00 186.00 -904.98 130.75 - 84.9500 192.00 184.68 -893.66 130.75 - 85.0000 172.00 183.54 -912.53 130.76 - 85.0500 191.00 182.56 -892.55 130.77 - 85.1000 200.00 181.70 -882.69 130.78 - 85.1500 186.00 180.95 -895.94 130.78 - 85.2000 190.00 180.29 -891.27 130.79 - 85.2500 211.00 179.70 -869.69 130.80 - 85.3000 184.00 179.18 -896.16 130.80 - 85.3500 180.00 178.71 -899.70 130.81 - 85.4000 182.00 178.29 -897.28 130.82 - 85.4500 184.00 177.91 -894.90 130.82 - 85.5000 175.00 177.57 -903.56 130.83 - 85.5500 176.00 177.26 -902.25 130.84 - 85.6000 166.00 176.98 -911.97 130.85 - 85.6500 180.00 176.72 -897.71 130.85 - 85.7000 195.00 176.48 -882.46 130.86 - 85.7500 183.00 176.26 -894.25 130.87 - 85.8000 182.00 176.07 -895.05 130.87 - 85.8500 168.00 175.88 -908.87 130.88 - 85.9000 177.00 175.72 -899.70 130.89 - 85.9500 190.00 175.56 -886.55 130.89 - 86.0000 178.00 175.42 -898.40 130.90 - 86.0500 180.00 175.29 -896.27 130.91 - 86.1000 181.00 175.16 -895.15 130.91 - 86.1500 177.00 175.05 -899.03 130.92 - 86.2000 171.00 174.94 -904.93 130.93 - 86.2500 193.00 174.84 -882.83 130.94 - 86.3000 181.00 174.75 -894.73 130.94 - 86.3500 180.00 174.66 -895.65 130.95 - 86.4000 198.00 174.58 -877.57 130.96 - 86.4500 177.00 174.50 -898.49 130.96 - 86.5000 161.00 174.43 -914.42 130.97 - 86.5500 166.00 174.37 -909.35 130.98 - 86.6000 176.00 174.30 -899.29 130.98 - 86.6500 190.00 174.24 -885.23 130.99 - 86.7000 185.00 174.19 -890.17 131.00 - 86.7500 173.00 174.14 -902.12 131.01 - 86.8000 176.00 174.09 -899.07 131.01 - 86.8500 159.00 174.04 -916.03 131.02 - 86.9000 188.00 174.00 -886.99 131.03 - 86.9500 199.00 173.96 -875.95 131.03 - 87.0000 180.00 173.92 -894.91 131.04 - 87.0500 164.00 173.89 -910.87 131.05 - 87.1000 180.00 173.86 -894.84 131.05 - 87.1500 190.00 173.82 -884.81 131.06 - 87.2000 179.00 173.80 -895.78 131.07 - 87.2500 177.00 173.77 -897.76 131.08 - 87.3000 183.00 173.75 -891.73 131.08 - 87.3500 174.00 173.72 -900.71 131.09 - 87.4000 164.00 173.70 -910.69 131.10 - 87.4500 165.00 173.69 -909.67 131.10 - 87.5000 185.00 173.67 -889.66 131.11 - 87.5500 191.00 173.66 -883.65 131.12 - 87.6000 181.00 173.65 -893.64 131.12 - 87.6500 143.00 173.65 -931.63 131.13 - 87.7000 170.00 173.65 -904.64 131.14 - 87.7500 150.00 173.67 -924.65 131.14 - 87.8000 187.00 173.71 -887.69 131.15 - 87.8500 181.00 173.79 -893.78 131.16 - 87.9000 171.00 173.95 -903.93 131.17 - 87.9500 179.00 174.22 -896.21 131.17 - 88.0000 146.00 174.64 -929.63 131.18 - 88.0500 175.00 175.21 -901.20 131.19 - 88.1000 182.00 175.89 -894.87 131.19 - 88.1500 176.00 176.55 -901.54 131.20 - 88.2000 164.00 177.02 -914.01 131.21 - 88.2500 152.00 177.10 -926.09 131.21 - 88.3000 188.00 176.76 -889.74 131.22 - 88.3500 152.00 176.13 -925.12 131.23 - 88.4000 172.00 175.43 -904.41 131.24 - 88.4500 140.00 174.79 -935.77 131.24 - 88.5000 176.00 174.29 -899.27 131.25 - 88.5500 168.00 173.94 -906.93 131.26 - 88.6000 197.00 173.73 -877.71 131.26 - 88.6500 190.00 173.60 -884.58 131.27 - 88.7000 176.00 173.53 -898.51 131.28 - 88.7500 167.00 173.48 -907.47 131.28 - 88.8000 182.00 173.46 -892.44 131.29 - 88.8500 175.00 173.44 -899.43 131.30 - 88.9000 154.00 173.43 -920.41 131.31 - 88.9500 168.00 173.42 -906.40 131.31 - 89.0000 187.00 173.41 -887.40 131.32 - 89.0500 163.00 173.41 -911.39 131.33 - 89.1000 173.00 173.40 -901.39 131.33 - 89.1500 161.00 173.40 -913.39 131.34 - 89.2000 170.00 173.40 -904.38 131.35 - 89.2500 178.00 173.40 -896.38 131.35 - 89.3000 174.00 173.46 -900.44 131.36 - 89.3500 172.00 173.46 -902.44 131.37 - 89.4000 167.00 173.46 -907.45 131.37 - 89.4500 168.00 173.47 -906.45 131.38 - 89.5000 164.00 173.47 -910.46 131.39 - 89.5500 183.00 173.48 -891.46 131.40 - 89.6000 141.00 173.49 -933.47 131.40 - 89.6500 173.00 173.49 -901.48 131.41 - 89.7000 190.00 173.50 -884.49 131.42 - 89.7500 180.00 173.51 -894.50 131.42 - 89.8000 162.00 173.52 -912.51 131.43 - 89.8500 166.00 173.54 -908.52 131.44 - 89.9000 164.00 173.55 -910.53 131.44 - 89.9500 166.00 173.56 -908.55 131.45 - 90.0000 170.00 173.58 -904.56 131.46 - 90.0500 176.00 173.59 -898.58 131.47 - 90.1000 181.00 173.41 -893.39 131.47 - 90.1500 175.00 173.43 -899.41 131.48 - 90.2000 161.00 173.45 -913.44 131.49 - 90.2500 170.00 173.48 -904.46 131.49 - 90.3000 166.00 173.50 -908.49 131.50 - 90.3500 175.00 173.53 -899.51 131.51 - 90.4000 171.00 173.56 -903.54 131.51 - 90.4500 172.00 173.59 -902.57 131.52 - 90.5000 183.00 173.62 -891.61 131.53 - 90.5500 165.00 173.66 -909.64 131.53 - 90.6000 181.00 173.69 -893.68 131.54 - 90.6500 168.00 173.74 -906.72 131.55 - 90.7000 179.00 173.78 -895.77 131.56 - 90.7500 157.00 173.83 -917.81 131.56 - 90.8000 172.00 173.88 -902.87 131.57 - 90.8500 187.00 173.94 -887.92 131.58 - 90.9000 181.00 174.00 -893.99 131.58 - 90.9500 163.00 174.07 -912.05 131.59 - 91.0000 163.00 174.14 -912.13 131.60 - 91.0500 166.00 174.23 -909.21 131.60 - 91.1000 161.00 174.32 -914.30 131.61 - 91.1500 167.00 174.42 -908.40 131.62 - 91.2000 148.00 174.53 -927.51 131.63 - 91.2500 175.00 174.66 -900.64 131.63 - 91.3000 195.00 174.80 -880.78 131.64 - 91.3500 181.00 174.96 -894.94 131.65 - 91.4000 173.00 175.14 -903.12 131.65 - 91.4500 160.00 175.34 -916.33 131.66 - 91.5000 180.00 175.58 -896.57 131.67 - 91.5500 183.00 175.86 -893.84 131.67 - 91.6000 156.00 176.18 -921.16 131.68 - 91.6500 163.00 176.55 -914.54 131.69 - 91.7000 175.00 177.00 -902.99 131.70 - 91.7500 189.00 177.54 -889.53 131.70 - 91.8000 181.00 178.21 -898.19 131.71 - 91.8500 186.00 179.05 -894.04 131.72 - 91.9000 184.00 180.21 -897.20 131.72 - 91.9500 187.00 181.94 -895.93 131.73 - 92.0000 191.00 184.79 -894.77 131.74 - 92.0500 203.00 189.74 -887.73 131.74 - 92.1000 194.00 198.41 -905.40 131.75 - 92.1500 237.00 212.94 -876.92 131.76 - 92.2000 242.00 235.42 -894.40 131.76 - 92.2500 307.00 266.92 -860.91 131.77 - 92.3000 299.00 306.10 -908.09 131.78 - 92.3500 340.00 348.05 -909.03 131.79 - 92.4000 357.00 383.78 -927.77 131.79 - 92.4500 354.00 401.61 -948.59 131.80 - 92.5000 370.00 393.85 -924.83 131.81 - 92.5500 375.00 364.03 -890.01 131.81 - 92.6000 303.00 323.33 -921.31 131.82 - 92.6500 264.00 282.19 -919.18 131.83 - 92.7000 243.00 247.24 -905.23 131.83 - 92.7500 207.00 221.11 -915.10 131.84 - 92.8000 199.00 203.59 -905.57 131.85 - 92.8500 180.00 192.82 -913.80 131.86 - 92.9000 202.00 186.59 -885.57 131.86 - 92.9500 188.00 183.05 -896.03 131.87 - 93.0000 183.00 180.96 -898.95 131.88 - 93.0500 170.00 179.63 -910.62 131.88 - 93.1000 180.00 178.69 -899.67 131.89 - 93.1500 182.00 177.97 -896.96 131.90 - 93.2000 186.00 177.40 -892.38 131.90 - 93.2500 196.00 176.93 -881.91 131.91 - 93.3000 177.00 176.54 -900.52 131.92 - 93.3500 198.00 176.21 -879.19 131.93 - 93.4000 182.00 175.93 -894.91 131.93 - 93.4500 183.00 175.69 -893.67 131.94 - 93.5000 184.00 175.48 -892.47 131.95 - 93.5500 181.00 175.31 -895.29 131.95 - 93.6000 190.00 175.15 -886.14 131.96 - 93.6500 176.00 175.02 -900.00 131.97 - 93.7000 197.00 174.90 -878.88 131.97 - 93.7500 174.00 174.79 -901.78 131.98 - 93.8000 159.00 174.70 -916.68 131.99 - 93.8500 171.00 174.62 -904.60 131.99 - 93.9000 159.00 174.54 -916.53 132.00 - 93.9500 170.00 174.48 -905.46 132.01 - 94.0000 172.00 174.42 -903.41 132.02 - 94.0500 159.00 174.37 -916.35 132.02 - 94.1000 160.00 174.32 -915.31 132.03 - 94.1500 173.00 174.28 -902.26 132.04 - 94.2000 147.00 174.24 -928.23 132.04 - 94.2500 143.00 174.21 -932.19 132.05 - 94.3000 150.00 174.18 -925.16 132.06 - 94.3500 155.00 174.15 -920.14 132.06 - 94.4000 160.00 174.13 -915.11 132.07 - 94.4500 155.00 174.10 -920.09 132.08 - 94.5000 176.00 174.08 -899.07 132.09 - 94.5500 198.00 173.97 -876.95 132.09 - 94.6000 179.00 173.95 -895.94 132.10 - 94.6500 161.00 173.94 -913.92 132.11 - 94.7000 175.00 173.93 -899.91 132.11 - 94.7500 157.00 173.92 -917.90 132.12 - 94.8000 173.00 173.91 -901.89 132.13 - 94.8500 168.00 173.90 -906.89 132.13 - 94.9000 171.00 173.89 -903.88 132.14 - 94.9500 173.00 173.89 -901.87 132.15 - 95.0000 183.00 173.89 -891.87 132.15 - 95.0500 148.00 173.88 -926.87 132.16 - 95.1000 160.00 173.88 -914.86 132.17 - 95.1500 171.00 173.88 -903.86 132.18 - 95.2000 167.00 173.88 -907.86 132.18 - 95.2500 195.00 173.88 -879.86 132.19 - 95.3000 175.00 173.88 -899.86 132.20 - 95.3500 200.00 173.88 -874.86 132.20 - 95.4000 176.00 173.88 -898.87 132.21 - 95.4500 175.00 173.88 -899.87 132.22 - 95.5000 194.00 173.89 -880.87 132.22 - 95.5500 190.00 173.89 -884.88 132.23 - 95.6000 154.00 173.89 -920.88 132.24 - 95.6500 166.00 173.90 -908.88 132.25 - 95.7000 164.00 173.90 -910.89 132.25 - 95.7500 166.00 173.91 -908.89 132.26 - 95.8000 162.00 173.92 -912.90 132.27 - 95.8500 183.00 173.92 -891.91 132.27 - 95.9000 149.00 173.93 -925.91 132.28 - 95.9500 171.00 173.94 -903.92 132.29 - 96.0000 165.00 173.94 -909.93 132.29 - 96.0500 181.00 173.95 -893.94 132.30 - 96.1000 188.00 173.96 -886.95 132.31 - 96.1500 184.00 173.97 -890.95 132.32 - 96.2000 162.00 173.98 -912.96 132.32 - 96.2500 163.00 173.99 -911.97 132.33 - 96.3000 165.00 174.00 -909.98 132.34 - 96.3500 183.00 174.01 -891.99 132.34 - 96.4000 182.00 174.02 -893.00 132.35 - 96.4500 156.00 174.03 -919.02 132.36 - 96.5000 159.00 174.04 -916.03 132.36 - 96.5500 139.00 174.05 -936.04 132.37 - 96.6000 165.00 174.07 -910.05 132.38 - 96.6500 164.00 174.08 -911.06 132.38 - 96.7000 184.00 174.09 -891.08 132.39 - 96.7500 159.00 174.11 -916.09 132.40 - 96.8000 159.00 174.12 -916.11 132.41 - 96.8500 155.00 174.14 -920.12 132.41 - 96.9000 162.00 174.16 -913.15 132.42 - 96.9500 157.00 174.18 -918.17 132.43 - 97.0000 160.00 174.20 -915.18 132.43 - 97.0500 168.00 174.21 -907.20 132.44 - 97.1000 168.00 174.23 -907.22 132.45 - 97.1500 151.00 174.25 -924.23 132.45 - 97.2000 162.00 174.27 -913.25 132.46 - 97.2500 163.00 174.29 -912.27 132.47 - 97.3000 166.00 174.31 -909.29 132.48 - 97.3500 161.00 174.33 -914.31 132.48 - 97.4000 158.00 174.35 -917.33 132.49 - 97.4500 151.00 174.37 -924.36 132.50 - 97.5000 163.00 174.39 -912.38 132.50 - 97.5500 179.00 174.42 -896.40 132.51 - 97.6000 166.00 174.44 -909.43 132.52 - 97.6500 155.00 174.47 -920.45 132.52 - 97.7000 160.00 174.49 -915.48 132.53 - 97.7500 152.00 174.52 -923.51 132.54 - 97.8000 184.00 174.55 -891.53 132.55 - 97.8500 175.00 174.58 -900.56 132.55 - 97.9000 161.00 174.61 -914.60 132.56 - 97.9500 166.00 174.64 -909.63 132.57 - 98.0000 150.00 174.68 -925.66 132.57 - 98.0500 179.00 174.71 -896.70 132.58 - 98.1000 184.00 174.75 -891.73 132.59 - 98.1500 151.00 174.79 -924.77 132.59 - 98.2000 173.00 174.83 -902.81 132.60 - 98.2500 164.00 174.87 -911.85 132.61 - 98.3000 178.00 174.91 -897.90 132.61 - 98.3500 176.00 174.96 -899.94 132.62 - 98.4000 162.00 175.01 -913.99 132.63 - 98.4500 173.00 175.06 -903.04 132.64 - 98.5000 154.00 175.11 -922.10 132.64 - 98.5500 184.00 175.17 -892.15 132.65 - 98.6000 142.00 175.23 -934.21 132.66 - 98.6500 184.00 175.29 -892.28 132.66 - 98.7000 156.00 175.36 -920.35 132.67 - 98.7500 177.00 175.43 -899.42 132.68 - 98.8000 163.00 175.51 -913.49 132.68 - 98.8500 173.00 175.59 -903.58 132.69 - 98.9000 180.00 175.68 -896.66 132.70 - 98.9500 181.00 175.77 -895.76 132.71 - 99.0000 165.00 175.87 -911.85 132.71 - 99.0500 177.00 175.98 -899.96 132.72 - 99.1000 155.00 176.09 -922.08 132.73 - 99.1500 147.00 176.22 -930.20 132.73 - 99.2000 163.00 176.35 -914.33 132.74 - 99.2500 172.00 176.49 -905.48 132.75 - 99.3000 145.00 176.65 -932.64 132.75 - 99.3500 156.00 176.82 -921.81 132.76 - 99.4000 161.00 177.01 -916.99 132.77 - 99.4500 189.00 177.21 -889.20 132.78 - 99.5000 182.00 177.44 -896.42 132.78 - 99.5500 172.00 177.69 -906.67 132.79 - 99.6000 176.00 177.96 -902.95 132.80 - 99.6500 166.00 178.27 -913.25 132.80 - 99.7000 190.00 178.61 -889.59 132.81 - 99.7500 154.00 178.99 -925.97 132.82 - 99.8000 198.00 179.42 -882.40 132.82 - 99.8500 152.00 179.90 -928.88 132.83 - 99.9000 160.00 180.45 -921.43 132.84 - 99.9500 174.00 181.08 -908.06 132.84 - 100.0000 187.00 181.80 -895.78 132.85 - 100.0500 178.00 182.64 -905.62 132.86 - 100.1000 149.00 183.61 -935.60 132.87 - 100.1500 171.00 184.76 -914.74 132.87 - 100.2000 185.00 186.13 -902.11 132.88 - 100.2500 207.00 187.78 -881.76 132.89 - 100.3000 184.00 189.84 -906.83 132.89 - 100.3500 187.00 192.55 -906.53 132.90 - 100.4000 231.00 196.37 -866.36 132.91 - 100.4500 226.00 202.25 -877.24 132.91 - 100.5000 203.00 211.95 -909.93 132.92 - 100.5500 214.00 228.39 -915.37 132.93 - 100.6000 279.00 255.75 -877.73 132.94 - 100.6500 319.00 299.13 -881.11 132.94 - 100.7000 397.00 362.61 -866.59 132.95 - 100.7500 435.00 447.48 -913.46 132.96 - 100.8000 539.00 549.34 -911.33 132.96 - 100.8500 665.00 655.76 -891.75 132.97 - 100.9000 724.00 745.78 -922.77 132.98 - 100.9500 723.00 792.84 -970.83 132.98 - 101.0000 783.00 778.76 -896.75 132.99 - 101.0500 719.00 709.32 -891.31 133.00 - 101.1000 585.00 608.89 -924.87 133.00 - 101.1500 465.00 502.43 -938.42 133.01 - 101.2000 371.00 407.16 -937.14 133.02 - 101.2500 328.00 331.70 -904.69 133.03 - 101.3000 277.00 277.63 -901.61 133.03 - 101.3500 248.00 242.09 -895.08 133.04 - 101.4000 209.00 220.21 -912.20 133.05 - 101.4500 221.00 207.24 -887.23 133.05 - 101.5000 198.00 199.55 -902.53 133.06 - 101.5500 203.00 194.76 -892.74 133.07 - 101.6000 188.00 191.53 -904.52 133.07 - 101.6500 207.00 189.17 -883.15 133.08 - 101.7000 195.00 187.32 -893.31 133.09 - 101.7500 170.00 185.82 -916.81 133.10 - 101.8000 192.00 184.58 -893.56 133.10 - 101.8500 172.00 183.53 -912.51 133.11 - 101.9000 185.00 182.63 -898.62 133.12 - 101.9500 183.00 181.87 -899.85 133.12 - 102.0000 211.00 181.20 -871.19 133.13 - 102.0500 147.00 180.63 -934.61 133.14 - 102.1000 176.00 180.12 -905.11 133.14 - 102.1500 186.00 179.68 -894.67 133.15 - 102.2000 171.00 179.29 -909.27 133.16 - 102.2500 169.00 178.94 -910.93 133.17 - 102.3000 192.00 178.64 -887.62 133.17 - 102.3500 215.00 178.36 -864.35 133.18 - 102.4000 146.00 178.11 -933.10 133.19 - 102.4500 169.00 177.89 -909.88 133.19 - 102.5000 188.00 177.69 -890.68 133.20 - 102.5500 175.00 177.51 -903.49 133.21 - 102.6000 165.00 177.35 -913.33 133.21 - 102.6500 184.00 177.20 -894.18 133.22 - 102.7000 172.00 177.06 -906.04 133.23 - 102.7500 179.00 176.94 -898.92 133.23 - 102.8000 163.00 176.82 -914.81 133.24 - 102.8500 167.00 176.72 -910.70 133.25 - 102.9000 179.00 176.62 -898.61 133.26 - 102.9500 171.00 176.53 -906.52 133.26 - 103.0000 181.00 176.45 -896.44 133.27 - 103.0500 171.00 176.38 -906.36 133.28 - 103.1000 180.00 176.31 -897.30 133.28 - 103.1500 173.00 176.25 -904.23 133.29 - 103.2000 167.00 176.19 -910.17 133.30 - 103.2500 186.00 176.13 -891.12 133.30 - 103.3000 176.00 176.09 -901.07 133.31 - 103.3500 191.00 176.04 -886.02 133.32 - 103.4000 170.00 176.00 -906.98 133.33 - 103.4500 167.00 175.94 -909.92 133.33 - 103.5000 165.00 175.90 -911.89 133.34 - 103.5500 182.00 175.87 -894.85 133.35 - 103.6000 173.00 175.84 -903.82 133.35 - 103.6500 186.00 175.81 -890.79 133.36 - 103.7000 161.00 175.78 -915.77 133.37 - 103.7500 166.00 175.76 -910.74 133.37 - 103.8000 157.00 175.73 -919.72 133.38 - 103.8500 170.00 175.71 -906.70 133.39 - 103.9000 183.00 175.70 -893.68 133.40 - 103.9500 179.00 175.68 -897.66 133.40 - 104.0000 164.00 175.66 -912.65 133.41 - 104.0500 169.00 175.65 -907.63 133.42 - 104.1000 161.00 175.64 -915.62 133.42 - 104.1500 156.00 175.63 -920.61 133.43 - 104.2000 163.00 175.62 -913.60 133.44 - 104.2500 174.00 175.61 -902.59 133.44 - 104.3000 161.00 175.60 -915.59 133.45 - 104.3500 169.00 175.75 -907.74 133.46 - 104.4000 158.00 175.75 -918.73 133.46 - 104.4500 180.00 175.75 -896.73 133.47 - 104.5000 171.00 175.75 -905.73 133.48 - 104.5500 165.00 175.75 -911.74 133.49 - 104.6000 163.00 175.76 -913.74 133.49 - 104.6500 172.00 175.77 -904.75 133.50 - 104.7000 164.00 175.79 -912.77 133.51 - 104.7500 174.00 175.81 -902.80 133.51 - 104.8000 178.00 175.85 -898.84 133.52 - 104.8500 154.00 175.93 -922.91 133.53 - 104.9000 176.00 176.05 -901.03 133.53 - 104.9500 142.00 176.24 -935.23 133.54 - 105.0000 163.00 176.52 -914.51 133.55 - 105.0500 177.00 176.91 -900.89 133.56 - 105.1000 194.00 177.38 -884.37 133.56 - 105.1500 176.00 177.91 -902.90 133.57 - 105.2000 207.00 178.41 -872.39 133.58 - 105.2500 158.00 178.77 -921.75 133.58 - 105.3000 151.00 178.87 -928.85 133.59 - 105.3500 183.00 178.68 -896.66 133.60 - 105.4000 159.00 178.27 -920.25 133.60 - 105.4500 179.00 177.76 -899.74 133.61 - 105.5000 170.00 177.25 -908.23 133.62 - 105.5500 192.00 176.81 -885.79 133.62 - 105.6000 160.00 176.47 -917.45 133.63 - 105.6500 168.00 176.23 -909.21 133.64 - 105.7000 183.00 176.07 -894.05 133.65 - 105.7500 163.00 175.97 -913.96 133.65 - 105.8000 162.00 175.92 -914.90 133.66 - 105.8500 182.00 175.89 -894.88 133.67 - 105.9000 154.00 175.88 -922.86 133.67 - 105.9500 180.00 175.87 -896.85 133.68 - 106.0000 168.00 175.87 -908.85 133.69 - 106.0500 166.00 175.87 -910.85 133.69 - 106.1000 155.00 175.87 -921.86 133.70 - 106.1500 190.00 175.88 -886.86 133.71 - 106.2000 165.00 175.88 -911.87 133.72 - 106.2500 163.00 175.89 -913.87 133.72 - 106.3000 183.00 175.90 -893.88 133.73 - 106.3500 165.00 175.91 -911.89 133.74 - 106.4000 173.00 175.92 -903.90 133.74 - 106.4500 163.00 175.93 -913.91 133.75 - 106.5000 151.00 175.94 -925.93 133.76 - 106.5500 198.00 175.95 -878.94 133.76 - 106.6000 165.00 175.97 -911.95 133.77 - 106.6500 157.00 175.98 -919.97 133.78 - 106.7000 159.00 176.00 -917.98 133.79 - 106.7500 177.00 176.01 -900.00 133.79 - 106.8000 156.00 176.03 -921.01 133.80 - 106.8500 182.00 176.05 -895.03 133.81 - 106.9000 181.00 176.06 -896.05 133.81 - 106.9500 158.00 176.08 -919.07 133.82 - 107.0000 176.00 176.10 -901.09 133.83 - 107.0500 163.00 176.12 -914.11 133.83 - 107.1000 156.00 176.14 -921.13 133.84 - 107.1500 213.00 176.17 -864.15 133.85 - 107.2000 172.00 176.19 -905.17 133.85 - 107.2500 170.00 176.21 -907.20 133.86 - 107.3000 168.00 176.24 -909.22 133.87 - 107.3500 169.00 176.27 -908.25 133.88 - 107.4000 169.00 176.29 -908.28 133.88 - 107.4500 168.00 176.32 -909.31 133.89 - 107.5000 155.00 176.35 -922.34 133.90 - 107.5500 164.00 176.39 -913.37 133.90 - 107.6000 168.00 176.42 -909.40 133.91 - 107.6500 144.00 176.45 -933.44 133.92 - 107.7000 166.00 176.49 -911.48 133.92 - 107.7500 172.00 176.53 -905.52 133.93 - 107.8000 156.00 176.57 -921.56 133.94 - 107.8500 154.00 176.62 -923.60 133.95 - 107.9000 143.00 176.66 -934.65 133.95 - 107.9500 152.00 176.71 -925.70 133.96 - 108.0000 174.00 176.77 -903.75 133.97 - 108.0500 168.00 176.83 -909.81 133.97 - 108.1000 164.00 176.89 -913.87 133.98 - 108.1500 160.00 176.95 -917.94 133.99 - 108.2000 176.00 177.02 -902.01 133.99 - 108.2500 174.00 177.10 -904.09 134.00 - 108.3000 175.00 177.19 -903.17 134.01 - 108.3500 163.00 177.28 -915.26 134.02 - 108.4000 169.00 177.38 -909.36 134.02 - 108.4500 180.00 177.49 -898.48 134.03 - 108.5000 159.00 177.61 -919.60 134.04 - 108.5500 173.00 177.75 -905.73 134.04 - 108.6000 148.00 177.90 -930.89 134.05 - 108.6500 169.00 178.07 -910.06 134.06 - 108.7000 167.00 178.27 -912.25 134.06 - 108.7500 168.00 178.49 -911.47 134.07 - 108.8000 175.00 178.74 -904.73 134.08 - 108.8500 163.00 179.03 -917.02 134.08 - 108.9000 164.00 179.38 -916.36 134.09 - 108.9500 189.00 179.79 -891.77 134.10 - 109.0000 192.00 180.30 -889.28 134.11 - 109.0500 181.00 180.95 -900.94 134.11 - 109.1000 202.00 181.87 -880.85 134.12 - 109.1500 190.00 183.24 -894.22 134.13 - 109.2000 163.00 185.39 -923.37 134.13 - 109.2500 216.00 188.85 -873.84 134.14 - 109.3000 220.00 194.37 -875.35 134.15 - 109.3500 230.00 202.80 -873.79 134.15 - 109.4000 255.00 214.96 -860.95 134.16 - 109.4500 253.00 231.27 -879.25 134.17 - 109.5000 273.00 251.35 -879.34 134.18 - 109.5500 296.00 273.72 -878.71 134.18 - 109.6000 300.00 295.52 -896.50 134.19 - 109.6500 331.00 312.52 -882.51 134.20 - 109.7000 347.00 320.10 -874.08 134.20 - 109.7500 349.00 315.69 -867.67 134.21 - 109.8000 341.00 300.84 -860.82 134.22 - 109.8500 332.00 279.93 -848.91 134.22 - 109.9000 298.00 257.43 -860.41 134.23 - 109.9500 259.00 236.59 -878.58 134.24 - 110.0000 227.00 219.26 -893.25 134.24 - 110.0500 203.00 206.06 -904.04 134.24 - 110.1000 222.00 196.75 -875.74 134.24 - 110.1500 175.00 190.60 -916.58 134.24 - 110.2000 183.00 186.72 -904.70 134.24 - 110.2500 197.00 184.33 -888.31 134.24 - 110.3000 176.00 182.85 -907.83 134.24 - 110.3500 179.00 181.89 -903.87 134.24 - 110.4000 176.00 181.23 -906.22 134.24 - 110.4500 178.00 180.75 -903.73 134.24 - 110.5000 210.00 180.37 -871.36 134.24 - 110.5500 181.00 180.07 -900.06 134.24 - 110.6000 167.00 179.83 -913.81 134.24 - 110.6500 165.00 179.63 -915.61 134.24 - 110.7000 172.00 179.46 -908.45 134.24 - 110.7500 175.00 179.32 -905.31 134.24 - 110.8000 177.00 179.21 -903.20 134.23 - 110.8500 194.00 179.12 -886.11 134.23 - 110.9000 171.00 179.05 -909.04 134.23 - 110.9500 177.00 179.00 -902.98 134.23 - 111.0000 188.00 178.96 -891.94 134.23 - 111.0500 175.00 178.93 -904.91 134.23 - 111.1000 194.00 178.91 -885.90 134.23 - 111.1500 179.00 178.91 -900.89 134.23 - 111.2000 171.00 178.91 -908.90 134.23 - 111.2500 165.00 178.92 -914.91 134.23 - 111.3000 183.00 178.95 -896.93 134.23 - 111.3500 184.00 178.98 -895.96 134.23 - 111.4000 187.00 179.02 -893.00 134.23 - 111.4500 178.00 179.07 -902.05 134.23 - 111.5000 172.00 179.12 -908.10 134.23 - 111.5500 179.00 179.18 -901.16 134.23 - 111.6000 205.00 179.25 -875.23 134.22 - 111.6500 168.00 179.33 -912.31 134.22 - 111.7000 161.00 179.41 -919.39 134.22 - 111.7500 182.00 179.50 -898.49 134.22 - 111.8000 167.00 179.60 -913.59 134.22 - 111.8500 193.00 179.72 -887.70 134.22 - 111.9000 188.00 179.84 -892.82 134.22 - 111.9500 204.00 179.97 -876.95 134.22 - 112.0000 179.00 180.11 -902.09 134.22 - 112.0500 176.00 180.26 -905.25 134.22 - 112.1000 185.00 180.43 -896.41 134.22 - 112.1500 174.00 180.60 -907.59 134.22 - 112.2000 175.00 180.80 -906.78 134.22 - 112.2500 198.00 181.01 -883.99 134.22 - 112.3000 199.00 181.23 -883.22 134.22 - 112.3500 207.00 181.48 -875.46 134.21 - 112.4000 204.00 181.75 -878.73 134.21 - 112.4500 180.00 182.03 -903.02 134.21 - 112.5000 137.00 182.35 -946.33 134.21 - 112.5500 179.00 182.69 -904.68 134.21 - 112.6000 183.00 183.07 -901.05 134.21 - 112.6500 166.00 183.48 -918.46 134.21 - 112.7000 166.00 183.87 -918.85 134.21 - 112.7500 189.00 184.36 -896.35 134.21 - 112.8000 181.00 184.91 -904.89 134.21 - 112.8500 194.00 185.51 -892.50 134.21 - 112.9000 171.00 186.18 -916.17 134.21 - 112.9500 202.00 186.93 -885.91 134.21 - 113.0000 216.00 187.76 -872.74 134.21 - 113.0500 198.00 188.69 -891.68 134.21 - 113.1000 189.00 189.74 -901.73 134.20 - 113.1500 170.00 190.94 -921.92 134.20 - 113.2000 182.00 192.29 -911.28 134.20 - 113.2500 195.00 193.84 -899.83 134.20 - 113.3000 177.00 195.63 -919.61 134.20 - 113.3500 180.00 197.71 -918.69 134.20 - 113.4000 195.00 200.15 -906.14 134.20 - 113.4500 201.00 203.09 -903.07 134.20 - 113.5000 203.00 206.73 -904.71 134.20 - 113.5500 200.00 211.45 -912.43 134.20 - 113.6000 209.00 217.97 -909.95 134.20 - 113.6500 231.00 227.56 -897.54 134.20 - 113.7000 281.00 242.32 -862.31 134.20 - 113.7500 287.00 265.54 -879.52 134.20 - 113.8000 324.00 301.73 -878.71 134.20 - 113.8500 395.00 356.33 -862.32 134.20 - 113.9000 457.00 434.83 -878.82 134.19 - 113.9500 580.00 540.82 -861.80 134.19 - 114.0000 685.00 674.16 -890.14 134.19 - 114.0500 873.00 828.58 -856.57 134.19 - 114.1000 964.00 990.11 -927.10 134.19 - 114.1500 1126.00 1136.45 -911.44 134.19 - 114.2000 1266.00 1238.15 -873.13 134.19 - 114.2500 1307.00 1268.02 -862.00 134.19 - 114.3000 1221.00 1216.64 -896.63 134.19 - 114.3500 1096.00 1099.80 -904.78 134.19 - 114.4000 978.00 946.64 -869.63 134.19 - 114.4500 792.00 785.26 -894.24 134.19 - 114.5000 600.00 635.61 -936.59 134.19 - 114.5500 487.00 509.45 -923.44 134.19 - 114.6000 358.00 411.22 -954.21 134.19 - 114.6500 279.00 339.77 -961.75 134.18 - 114.7000 265.00 290.82 -926.80 134.18 - 114.7500 258.00 258.74 -901.73 134.18 - 114.8000 244.00 238.29 -895.27 134.18 - 114.8500 226.00 225.27 -900.26 134.18 - 114.9000 227.00 216.76 -890.74 134.18 - 114.9500 188.00 210.89 -923.87 134.18 - 115.0000 195.00 206.58 -912.56 134.18 - 115.0500 211.00 203.23 -893.21 134.18 - 115.1000 205.00 200.51 -896.50 134.18 - 115.1500 198.00 198.25 -901.23 134.18 - 115.2000 218.00 196.33 -879.31 134.18 - 115.2500 200.00 194.69 -895.67 134.18 - 115.3000 200.00 193.27 -894.25 134.18 - 115.3500 188.00 192.04 -905.02 134.18 - 115.4000 209.00 190.97 -882.95 134.18 - 115.4500 184.00 190.04 -907.02 134.17 - 115.5000 186.00 189.22 -904.20 134.17 - 115.5500 202.00 188.50 -887.48 134.17 - 115.6000 183.00 187.87 -905.85 134.17 - 115.6500 187.00 187.31 -901.30 134.17 - 115.7000 182.00 186.82 -905.81 134.17 - 115.7500 185.00 186.39 -902.38 134.17 - 115.8000 213.00 186.02 -874.00 134.17 - 115.8500 177.00 185.69 -909.68 134.17 - 115.9000 199.00 185.41 -887.39 134.17 - 115.9500 185.00 185.16 -901.14 134.17 - 116.0000 184.00 184.95 -901.93 134.17 - 116.0500 191.00 184.77 -894.76 134.17 - 116.1000 173.00 184.63 -912.61 134.17 - 116.1500 196.00 184.51 -889.49 134.17 - 116.2000 201.00 184.42 -884.40 134.16 - 116.2500 173.00 184.35 -912.34 134.16 - 116.3000 178.00 184.31 -907.30 134.16 - 116.3500 161.00 184.30 -924.28 134.16 - 116.4000 208.00 184.31 -877.29 134.16 - 116.4500 183.00 184.34 -902.32 134.16 - 116.5000 183.00 184.39 -902.38 134.16 - 116.5500 173.00 184.47 -912.45 134.16 - 116.6000 184.00 184.57 -901.56 134.16 - 116.6500 215.00 184.70 -870.68 134.16 - 116.7000 201.00 184.85 -884.83 134.16 - 116.7500 193.00 185.02 -893.01 134.16 - 116.8000 190.00 185.23 -896.21 134.16 - 116.8500 216.00 185.46 -870.44 134.16 - 116.9000 195.00 185.72 -891.71 134.16 - 116.9500 203.00 186.01 -884.00 134.16 - 117.0000 183.00 186.34 -904.33 134.15 - 117.0500 203.00 186.71 -884.69 134.15 - 117.1000 187.00 187.11 -901.10 134.15 - 117.1500 216.00 187.56 -872.55 134.15 - 117.2000 191.00 188.16 -898.14 134.15 - 117.2500 189.00 188.71 -900.70 134.15 - 117.3000 189.00 189.32 -901.31 134.15 - 117.3500 226.00 190.00 -864.98 134.15 - 117.4000 185.00 190.75 -906.73 134.15 - 117.4500 194.00 191.58 -898.57 134.15 - 117.5000 185.00 192.51 -908.49 134.15 - 117.5500 213.00 193.54 -881.52 134.15 - 117.6000 197.00 194.69 -898.67 134.15 - 117.6500 198.00 195.97 -898.96 134.15 - 117.7000 168.00 197.42 -930.40 134.15 - 117.7500 209.00 199.05 -891.03 134.14 - 117.8000 185.00 200.89 -916.87 134.14 - 117.8500 208.00 202.98 -895.97 134.14 - 117.9000 213.00 205.37 -893.35 134.14 - 117.9500 203.00 208.11 -906.10 134.14 - 118.0000 225.00 211.29 -887.27 134.14 - 118.0500 214.00 215.01 -902.00 134.14 - 118.1000 233.00 219.46 -887.44 134.14 - 118.1500 245.00 224.94 -880.93 134.14 - 118.2000 236.00 231.99 -896.97 134.14 - 118.2500 245.00 241.54 -897.52 134.14 - 118.3000 305.00 255.22 -851.20 134.14 - 118.3500 287.00 275.64 -889.63 134.14 - 118.4000 317.00 306.81 -890.80 134.14 - 118.4500 421.00 354.17 -834.16 134.14 - 118.5000 422.00 424.56 -903.54 134.14 - 118.5500 590.00 525.17 -836.16 134.13 - 118.6000 701.00 662.01 -861.99 134.13 - 118.6500 861.00 837.77 -877.76 134.13 - 118.7000 1054.00 1048.87 -895.86 134.13 - 118.7500 1232.00 1283.96 -952.95 134.13 - 118.8000 1483.00 1521.78 -939.76 134.13 - 118.8500 1694.00 1730.88 -937.86 134.13 - 118.9000 1819.00 1872.93 -954.91 134.13 - 118.9500 1845.00 1913.69 -969.67 134.13 - 119.0000 1866.00 1842.01 -876.99 134.13 - 119.0500 1726.00 1677.15 -852.13 134.13 - 119.1000 1492.00 1456.27 -865.25 134.13 - 119.1500 1232.00 1216.37 -885.36 134.13 - 119.2000 971.00 986.34 -916.32 134.13 - 119.2500 753.00 784.32 -932.30 134.13 - 119.3000 626.00 619.44 -894.42 134.12 - 119.3500 487.00 493.20 -907.19 134.12 - 119.4000 409.00 401.71 -893.70 134.12 - 119.4500 342.00 338.51 -897.50 134.12 - 119.5000 307.00 296.30 -890.28 134.12 - 119.5500 296.00 268.60 -873.59 134.12 - 119.6000 231.00 250.37 -920.36 134.12 - 119.6500 246.00 238.03 -893.01 134.12 - 119.7000 220.00 229.27 -910.25 134.12 - 119.7500 255.00 222.70 -868.68 134.12 - 119.8000 214.00 217.51 -904.49 134.12 - 119.8500 247.00 213.24 -867.23 134.12 - 119.9000 238.00 209.65 -872.63 134.12 - 119.9500 218.00 206.56 -889.54 134.12 - 120.0000 222.00 203.88 -882.86 134.12 - 120.0500 218.00 201.53 -884.52 134.12 - 120.1000 253.00 199.47 -847.45 134.11 - 120.1500 197.00 197.64 -901.63 134.11 - 120.2000 190.00 196.02 -907.00 134.11 - 120.2500 221.00 194.57 -874.55 134.11 - 120.3000 204.00 193.26 -890.25 134.11 - 120.3500 206.00 192.09 -887.08 134.11 - 120.4000 189.00 191.04 -903.02 134.11 - 120.4500 231.00 190.08 -860.06 134.11 - 120.5000 190.00 189.21 -900.19 134.11 - 120.5500 191.00 188.42 -898.40 134.11 - 120.6000 211.00 187.69 -877.68 134.11 - 120.6500 204.00 187.03 -884.01 134.11 - 120.7000 200.00 186.42 -887.40 134.11 - 120.7500 199.00 185.86 -887.84 134.11 - 120.8000 190.00 185.34 -896.32 134.11 - 120.8500 195.00 184.86 -890.85 134.10 - 120.9000 179.00 184.42 -906.40 134.10 - 120.9500 189.00 184.01 -895.99 134.10 - 121.0000 190.00 183.62 -894.61 134.10 - 121.0500 195.00 183.27 -889.25 134.10 - 121.1000 193.00 182.93 -890.92 134.10 - 121.1500 173.00 182.62 -910.61 134.10 - 121.2000 183.00 182.33 -900.32 134.10 - 121.2500 181.00 182.06 -902.04 134.10 - 121.3000 203.00 181.80 -879.79 134.10 - 121.3500 177.00 181.56 -905.55 134.10 - 121.4000 201.00 181.34 -881.32 134.10 - 121.4500 179.00 181.12 -903.11 134.10 - 121.5000 179.00 180.92 -902.91 134.10 - 121.5500 194.00 180.73 -887.72 134.10 - 121.6000 158.00 180.55 -923.54 134.10 - 121.6500 195.00 180.38 -886.37 134.09 - 121.7000 201.00 180.22 -880.21 134.09 - 121.7500 192.00 180.07 -889.06 134.09 - 121.8000 189.00 179.93 -891.91 134.09 - 121.8500 186.00 179.79 -894.78 134.09 - 121.9000 170.00 179.66 -910.65 134.09 - 121.9500 166.00 179.54 -914.52 134.09 - 122.0000 185.00 179.42 -895.40 134.09 - 122.0500 197.00 179.31 -883.29 134.09 - 122.1000 177.00 179.20 -903.19 134.09 - 122.1500 198.00 179.10 -882.08 134.09 - 122.2000 174.00 179.00 -905.99 134.09 - 122.2500 171.00 178.91 -908.89 134.09 - 122.3000 190.00 178.82 -889.80 134.09 - 122.3500 214.00 178.74 -865.72 134.09 - 122.4000 189.00 178.65 -890.64 134.08 - 122.4500 174.00 178.58 -905.56 134.08 - 122.5000 171.00 178.50 -908.49 134.08 - 122.5500 163.00 178.42 -916.40 134.08 - 122.6000 174.00 178.35 -905.34 134.08 - 122.6500 177.00 178.29 -902.27 134.08 - 122.7000 180.00 178.22 -899.21 134.08 - 122.7500 186.00 178.17 -893.15 134.08 - 122.8000 190.00 178.11 -889.09 134.08 - 122.8500 170.00 178.05 -909.04 134.08 - 122.9000 175.00 178.00 -903.99 134.08 - 122.9500 194.00 177.95 -884.94 134.08 - 123.0000 175.00 177.91 -903.89 134.08 - 123.0500 194.00 177.86 -884.85 134.08 - 123.1000 189.00 177.82 -889.81 134.08 - 123.1500 222.00 177.79 -856.77 134.08 - 123.2000 178.00 177.75 -900.74 134.07 - 123.2500 158.00 177.73 -920.71 134.07 - 123.3000 191.00 177.71 -887.70 134.07 - 123.3500 184.00 177.71 -894.70 134.07 - 123.4000 190.00 177.73 -888.71 134.07 - 123.4500 183.00 177.76 -895.75 134.07 - 123.5000 178.00 177.82 -900.81 134.07 - 123.5500 204.00 177.91 -874.89 134.07 - 123.6000 192.00 178.01 -886.99 134.07 - 123.6500 200.00 178.13 -879.11 134.07 - 123.7000 182.00 178.25 -897.23 134.07 - 123.7500 171.00 178.36 -908.34 134.07 - 123.8000 186.00 178.43 -893.41 134.07 - 123.8500 197.00 178.45 -882.43 134.07 - 123.9000 174.00 178.40 -905.39 134.07 - 123.9500 167.00 178.30 -912.28 134.06 - 124.0000 178.00 178.15 -901.13 134.06 - 124.0500 198.00 177.98 -880.96 134.06 - 124.1000 205.00 177.80 -873.79 134.06 - 124.1500 216.00 177.64 -862.62 134.06 - 124.2000 200.00 177.49 -878.48 134.06 - 124.2500 204.00 177.37 -874.35 134.06 - 124.3000 190.00 177.27 -888.25 134.06 - 124.3500 188.00 177.19 -890.17 134.06 - 124.4000 191.00 177.12 -887.11 134.06 - 124.4500 186.00 177.08 -892.06 134.06 - 124.5000 175.00 177.04 -903.02 134.06 - 124.5500 175.00 177.01 -902.99 134.06 - 124.6000 174.00 176.98 -903.97 134.06 - 124.6500 194.00 176.96 -883.94 134.06 - 124.7000 181.00 176.94 -896.92 134.06 - 124.7500 161.00 176.92 -916.91 134.05 - 124.8000 186.00 176.90 -891.89 134.05 - 124.8500 200.00 176.89 -877.87 134.05 - 124.9000 168.00 176.87 -909.86 134.05 - 124.9500 177.00 176.86 -900.84 134.05 - 125.0000 188.00 176.85 -889.83 134.05 - 125.0500 177.00 176.83 -900.82 134.05 - 125.1000 163.00 176.82 -914.81 134.05 - 125.1500 175.00 176.81 -902.79 134.05 - 125.2000 188.00 176.80 -889.78 134.05 - 125.2500 176.00 176.79 -901.77 134.05 - 125.3000 172.00 176.78 -905.76 134.05 - 125.3500 172.00 176.77 -905.75 134.05 - 125.4000 181.00 176.76 -896.75 134.05 - 125.4500 186.00 176.75 -891.74 134.05 - 125.5000 181.00 176.75 -896.73 134.04 - 125.5500 193.00 176.74 -884.72 134.04 - 125.6000 177.00 176.73 -900.72 134.04 - 125.6500 176.00 176.73 -901.71 134.04 - 125.7000 194.00 176.72 -883.71 134.04 - 125.7500 179.00 176.72 -898.70 134.04 - 125.8000 147.00 176.71 -930.70 134.04 - 125.8500 186.00 176.71 -891.69 134.04 - 125.9000 182.00 176.71 -895.69 134.04 - 125.9500 165.00 176.70 -912.69 134.04 - 126.0000 164.00 176.70 -913.69 134.04 - 126.0500 199.00 176.70 -878.69 134.04 - 126.1000 167.00 176.70 -910.68 134.04 - 126.1500 184.00 176.70 -893.68 134.04 - 126.2000 203.00 176.70 -874.69 134.04 - 126.2500 190.00 176.70 -887.69 134.04 - 126.3000 182.00 176.70 -895.69 134.03 - 126.3500 180.00 176.71 -897.69 134.03 - 126.4000 179.00 176.71 -898.69 134.03 - 126.4500 179.00 176.71 -898.70 134.03 - 126.5000 170.00 176.72 -907.70 134.03 - 126.5500 176.00 176.72 -901.71 134.03 - 126.6000 178.00 176.73 -899.72 134.03 - 126.6500 185.00 176.74 -892.72 134.03 - 126.7000 193.00 176.75 -884.73 134.03 - 126.7500 192.00 176.76 -885.74 134.03 - 126.8000 198.00 176.77 -879.75 134.03 - 126.8500 195.00 176.78 -882.77 134.03 - 126.9000 165.00 176.80 -912.78 134.03 - 126.9500 189.00 176.81 -888.80 134.03 - 127.0000 175.00 176.83 -902.81 134.03 - 127.0500 176.00 176.85 -901.83 134.02 - 127.1000 184.00 176.87 -893.85 134.02 - 127.1500 179.00 176.89 -898.87 134.02 - 127.2000 187.00 176.92 -890.90 134.02 - 127.2500 176.00 176.94 -901.93 134.02 - 127.3000 191.00 176.97 -886.96 134.02 - 127.3500 194.00 177.01 -883.99 134.02 - 127.4000 177.00 177.04 -901.03 134.02 - 127.4500 177.00 177.08 -901.07 134.02 - 127.5000 180.00 177.13 -898.11 134.02 - 127.5500 158.00 177.18 -920.16 134.02 - 127.6000 193.00 177.23 -885.22 134.02 - 127.6500 177.00 177.29 -901.28 134.02 - 127.7000 185.00 177.36 -893.35 134.02 - 127.7500 178.00 177.44 -900.42 134.02 - 127.8000 184.00 177.52 -894.51 134.02 - 127.8500 188.00 177.62 -890.60 134.01 - 127.9000 182.00 177.63 -896.61 134.01 - 127.9500 190.00 177.75 -888.73 134.01 - 128.0000 191.00 177.89 -887.87 134.01 - 128.0500 165.00 178.05 -914.04 134.01 - 128.1000 174.00 178.25 -905.23 134.01 - 128.1500 158.00 178.48 -921.47 134.01 - 128.2000 197.00 178.78 -882.77 134.01 - 128.2500 183.00 179.17 -897.16 134.01 - 128.3000 196.00 179.71 -884.70 134.01 - 128.3500 166.00 180.46 -915.45 134.01 - 128.4000 218.00 181.53 -864.51 134.01 - 128.4500 206.00 183.05 -878.03 134.01 - 128.5000 184.00 185.18 -902.17 134.01 - 128.5500 176.00 188.12 -913.10 134.01 - 128.6000 198.00 192.04 -895.03 134.00 - 128.6500 215.00 197.10 -883.08 134.00 - 128.7000 179.00 203.38 -925.36 134.00 - 128.7500 192.00 210.82 -919.80 134.00 - 128.8000 201.00 219.22 -919.21 134.00 - 128.8500 221.00 228.19 -908.17 134.00 - 128.9000 227.00 237.10 -911.09 134.00 - 128.9500 229.00 245.15 -917.13 134.00 - 129.0000 254.00 251.33 -898.32 134.00 - 129.0500 256.00 254.69 -899.67 134.00 - 129.1000 272.00 254.61 -883.59 134.00 - 129.1500 239.00 251.10 -913.09 134.00 - 129.2000 228.00 244.81 -917.80 134.00 - 129.2500 255.00 236.70 -882.69 134.00 - 129.3000 213.00 227.77 -915.76 134.00 - 129.3500 203.00 218.82 -916.81 134.00 - 129.4000 228.00 210.46 -883.44 133.99 - 129.4500 220.00 203.07 -884.05 133.99 - 129.5000 185.00 196.85 -912.83 133.99 - 129.5500 192.00 191.84 -900.83 133.99 - 129.6000 187.00 187.97 -901.96 133.99 - 129.6500 182.00 185.08 -904.06 133.99 - 129.7000 209.00 182.98 -874.96 133.99 - 129.7500 173.00 181.48 -909.47 133.99 - 129.8000 202.00 180.44 -879.42 133.99 - 129.8500 178.00 179.70 -902.68 133.99 - 129.9000 189.00 179.17 -891.16 133.99 - 129.9500 177.00 178.78 -902.77 133.99 - 130.0000 177.00 178.49 -902.47 133.99 - 130.0500 190.00 178.26 -889.24 133.99 - 130.1000 178.00 178.07 -901.05 133.99 - 130.1500 177.00 177.91 -901.89 133.98 - 130.2000 164.00 177.77 -914.75 133.98 - 130.2500 185.00 177.65 -893.63 133.98 - 130.3000 153.00 177.54 -925.53 133.98 - 130.3500 174.00 177.45 -904.43 133.98 - 130.4000 197.00 177.36 -881.35 133.98 - 130.4500 192.00 177.29 -886.27 133.98 - 130.5000 174.00 177.22 -904.21 133.98 - 130.5500 177.00 177.16 -901.14 133.98 - 130.6000 172.00 177.11 -906.09 133.98 - 130.6500 173.00 177.06 -905.04 133.98 - 130.7000 178.00 177.01 -900.00 133.98 - 130.7500 180.00 176.97 -897.96 133.98 - 130.8000 203.00 176.93 -874.92 133.98 - 130.8500 192.00 176.90 -885.89 133.98 - 130.9000 184.00 176.87 -893.86 133.98 - 130.9500 197.00 176.84 -880.83 133.97 - 131.0000 169.00 176.82 -908.80 133.97 - 131.0500 187.00 176.80 -890.78 133.97 - 131.1000 175.00 176.78 -902.76 133.97 - 131.1500 177.00 176.76 -900.74 133.97 - 131.2000 199.00 176.74 -878.72 133.97 - 131.2500 180.00 176.72 -897.71 133.97 - 131.3000 203.00 176.71 -874.69 133.97 - 131.3500 175.00 176.70 -902.68 133.97 - 131.4000 183.00 176.68 -894.67 133.97 - 131.4500 192.00 176.67 -885.66 133.97 - 131.5000 174.00 176.67 -903.65 133.97 - 131.5500 180.00 176.66 -897.64 133.97 - 131.6000 179.00 176.65 -898.63 133.97 - 131.6500 191.00 176.64 -886.63 133.97 - 131.7000 182.00 176.64 -895.62 133.96 - 131.7500 174.00 176.63 -903.62 133.96 - 131.8000 191.00 176.63 -886.61 133.96 - 131.8500 195.00 176.62 -882.61 133.96 - 131.9000 171.00 176.62 -906.61 133.96 - 131.9500 198.00 176.62 -879.60 133.96 - 132.0000 193.00 176.62 -884.60 133.96 - 132.0500 175.00 176.62 -902.60 133.96 - 132.1000 207.00 176.62 -870.60 133.96 - 132.1500 189.00 176.62 -888.60 133.96 - 132.2000 174.00 176.62 -903.60 133.96 - 132.2500 196.00 176.62 -881.60 133.96 - 132.3000 175.00 176.62 -902.60 133.96 - 132.3500 196.00 176.62 -881.61 133.96 - 132.4000 183.00 176.62 -894.61 133.96 - 132.4500 198.00 176.63 -879.61 133.96 - 132.5000 196.00 176.63 -881.61 133.95 - 132.5500 169.00 176.63 -908.62 133.95 - 132.6000 189.00 176.64 -888.62 133.95 - 132.6500 171.00 176.64 -906.63 133.95 - 132.7000 193.00 176.65 -884.63 133.95 - 132.7500 170.00 176.65 -907.64 133.95 - 132.8000 175.00 176.66 -902.64 133.95 - 132.8500 166.00 176.66 -911.65 133.95 - 132.9000 188.00 176.67 -889.65 133.95 - 132.9500 186.00 176.68 -891.66 133.95 - 133.0000 165.00 176.68 -912.67 133.95 - 133.0500 201.00 176.69 -876.67 133.95 - 133.1000 182.00 176.70 -895.68 133.95 - 133.1500 151.00 176.71 -926.69 133.95 - 133.2000 156.00 176.71 -921.70 133.95 - 133.2500 187.00 176.72 -890.71 133.94 - 133.3000 153.00 176.73 -924.72 133.94 - 133.3500 193.00 176.74 -884.73 133.94 - 133.4000 200.00 176.75 -877.74 133.94 - 133.4500 165.00 176.76 -912.75 133.94 - 133.5000 172.00 176.77 -905.76 133.94 - 133.5500 162.00 176.78 -915.77 133.94 - 133.6000 165.00 176.64 -912.63 133.94 - 133.6500 218.00 176.65 -859.64 133.94 - 133.7000 197.00 176.67 -880.65 133.94 - 133.7500 206.00 176.68 -871.67 133.94 - 133.8000 186.00 176.69 -891.68 133.94 - 133.8500 162.00 176.71 -915.69 133.94 - 133.9000 176.00 176.72 -901.71 133.94 - 133.9500 174.00 176.74 -903.72 133.94 - 134.0000 196.00 176.75 -881.74 133.94 - 134.0500 174.00 176.77 -903.75 133.93 - 134.1000 177.00 176.79 -900.77 133.93 - 134.1500 183.00 176.80 -894.79 133.93 - 134.2000 184.00 176.82 -893.80 133.93 - 134.2500 185.00 176.84 -892.82 133.93 - 134.3000 200.00 176.86 -877.84 133.93 - 134.3500 175.00 176.87 -902.86 133.93 - 134.4000 190.00 176.89 -887.88 133.93 - 134.4500 195.00 176.91 -882.90 133.93 - 134.5000 192.00 176.93 -885.92 133.93 - 134.5500 171.00 176.95 -906.94 133.93 - 134.6000 194.00 176.97 -883.96 133.93 - 134.6500 190.00 177.00 -887.98 133.93 - 134.7000 165.00 177.02 -913.00 133.93 - 134.7500 192.00 177.04 -886.03 133.93 - 134.8000 160.00 177.06 -918.05 133.92 - 134.8500 192.00 177.09 -886.07 133.92 - 134.9000 181.00 177.11 -897.10 133.92 - 134.9500 208.00 177.14 -870.12 133.92 - 135.0000 179.00 177.16 -899.15 133.92 - 135.0500 172.00 177.19 -906.17 133.92 - 135.1000 183.00 177.22 -895.20 133.92 - 135.1500 187.00 177.25 -891.23 133.92 - 135.2000 185.00 177.27 -893.26 133.92 - 135.2500 182.00 177.30 -896.29 133.92 - 135.3000 184.00 177.33 -894.32 133.92 - 135.3500 163.00 177.37 -915.35 133.92 - 135.4000 201.00 177.40 -877.38 133.92 - 135.4500 189.00 177.43 -889.42 133.92 - 135.5000 204.00 177.46 -874.45 133.92 - 135.5500 178.00 177.50 -900.48 133.92 - 135.6000 178.00 177.54 -900.52 133.91 - 135.6500 193.00 177.57 -885.56 133.91 - 135.7000 215.00 177.61 -863.60 133.91 - 135.7500 203.00 177.65 -875.63 133.91 - 135.8000 216.00 177.69 -862.68 133.91 - 135.8500 165.00 177.73 -913.72 133.91 - 135.9000 196.00 177.77 -882.76 133.91 - 135.9500 178.00 177.82 -900.80 133.91 - 136.0000 170.00 177.86 -908.85 133.91 - 136.0500 173.00 177.91 -905.90 133.91 - 136.1000 188.00 177.96 -890.94 133.91 - 136.1500 176.00 178.01 -902.99 133.91 - 136.2000 186.00 178.06 -893.05 133.91 - 136.2500 189.00 178.11 -890.10 133.91 - 136.3000 166.00 178.17 -913.15 133.91 - 136.3500 177.00 178.22 -902.21 133.90 - 136.4000 169.00 178.28 -910.27 133.90 - 136.4500 171.00 178.34 -908.33 133.90 - 136.5000 194.00 178.41 -885.39 133.90 - 136.5500 187.00 178.47 -892.46 133.90 - 136.6000 162.00 178.54 -917.52 133.90 - 136.6500 160.00 178.61 -919.59 133.90 - 136.7000 183.00 178.68 -896.66 133.90 - 136.7500 150.00 178.75 -929.74 133.90 - 136.8000 180.00 178.83 -899.81 133.90 - 136.8500 194.00 178.91 -885.89 133.90 - 136.9000 185.00 178.99 -894.98 133.90 - 136.9500 158.00 179.08 -922.06 133.90 - 137.0000 193.00 179.16 -887.15 133.90 - 137.0500 165.00 179.26 -915.24 133.90 - 137.1000 178.00 179.35 -902.34 133.90 - 137.1500 183.00 179.45 -897.44 133.89 - 137.2000 180.00 179.56 -900.54 133.89 - 137.2500 176.00 179.66 -904.65 133.89 - 137.3000 183.00 179.78 -897.76 133.89 - 137.3500 189.00 179.89 -891.88 133.89 - 137.4000 180.00 180.01 -901.00 133.89 - 137.4500 160.00 180.14 -921.13 133.89 - 137.5000 202.00 180.27 -879.26 133.89 - 137.5500 201.00 180.41 -880.40 133.89 - 137.6000 173.00 180.56 -908.54 133.89 - 137.6500 176.00 180.71 -905.69 133.89 - 137.7000 195.00 180.86 -886.85 133.89 - 137.7500 197.00 181.03 -885.01 133.89 - 137.8000 186.00 181.20 -896.19 133.89 - 137.8500 183.00 181.38 -899.37 133.89 - 137.9000 175.00 181.57 -907.56 133.88 - 137.9500 178.00 181.77 -904.76 133.88 - 138.0000 190.00 181.98 -892.97 133.88 - 138.0500 174.00 182.20 -909.19 133.88 - 138.1000 163.00 182.43 -920.42 133.88 - 138.1500 190.00 182.68 -893.66 133.88 - 138.2000 169.00 182.94 -914.92 133.88 - 138.2500 198.00 183.21 -886.19 133.88 - 138.3000 199.00 183.49 -885.48 133.88 - 138.3500 184.00 183.80 -900.78 133.88 - 138.4000 216.00 184.12 -869.10 133.88 - 138.4500 183.00 184.46 -902.44 133.88 - 138.5000 200.00 184.82 -885.80 133.88 - 138.5500 186.00 185.20 -900.18 133.88 - 138.6000 177.00 185.60 -909.59 133.88 - 138.6500 186.00 186.04 -901.02 133.88 - 138.7000 193.00 186.50 -894.48 133.87 - 138.7500 200.00 186.99 -887.97 133.87 - 138.8000 180.00 187.51 -908.50 133.87 - 138.8500 178.00 188.08 -911.06 133.87 - 138.9000 198.00 188.68 -891.66 133.87 - 138.9500 236.00 189.33 -854.31 133.87 - 139.0000 203.00 190.02 -888.01 133.87 - 139.0500 207.00 190.77 -884.75 133.87 - 139.1000 190.00 191.58 -902.56 133.87 - 139.1500 171.00 192.45 -922.43 133.87 - 139.2000 203.00 193.39 -891.38 133.87 - 139.2500 203.00 194.42 -892.41 133.87 - 139.3000 198.00 195.54 -898.52 133.87 - 139.3500 200.00 196.76 -897.74 133.87 - 139.4000 187.00 198.10 -912.09 133.87 - 139.4500 214.00 199.58 -886.57 133.86 - 139.5000 198.00 201.23 -904.22 133.86 - 139.5500 220.00 203.09 -884.07 133.86 - 139.6000 196.00 205.20 -910.19 133.86 - 139.6500 239.00 207.65 -869.64 133.86 - 139.7000 212.00 210.55 -899.53 133.86 - 139.7500 219.00 214.05 -896.04 133.86 - 139.8000 248.00 218.38 -871.36 133.86 - 139.8500 220.00 223.84 -904.82 133.86 - 139.9000 241.00 230.84 -890.82 133.86 - 139.9500 245.00 239.94 -895.92 133.86 - 140.0000 269.00 251.82 -883.80 133.86 - 140.0500 294.00 267.32 -874.31 133.86 - 140.1000 323.00 287.46 -865.44 133.86 - 140.1500 302.00 313.35 -912.33 133.86 - 140.2000 312.00 346.22 -935.20 133.86 - 140.2500 371.00 387.23 -917.21 133.85 - 140.3000 420.00 437.41 -918.39 133.85 - 140.3500 516.00 497.54 -882.53 133.85 - 140.4000 596.00 567.98 -872.97 133.85 - 140.4500 644.00 648.53 -905.52 133.85 - 140.5000 711.00 738.16 -928.15 133.85 - 140.5500 833.00 834.96 -902.95 133.85 - 140.6000 895.00 936.21 -942.20 133.85 - 140.6500 1010.00 1038.12 -929.11 133.85 - 140.7000 1058.00 1135.97 -978.95 133.85 - 140.7500 1183.00 1224.00 -941.98 133.85 - 140.8000 1278.00 1295.91 -918.89 133.85 - 140.8500 1298.00 1345.62 -948.61 133.85 - 140.9000 1419.00 1368.26 -850.25 133.85 - 140.9500 1381.00 1361.39 -881.38 133.85 - 141.0000 1299.00 1325.74 -927.72 133.84 - 141.0500 1371.00 1265.04 -795.03 133.84 - 141.1000 1273.00 1184.92 -812.90 133.84 - 141.1500 1131.00 1091.65 -861.64 133.84 - 141.2000 992.00 991.25 -900.23 133.84 - 141.2500 918.00 889.05 -872.04 133.84 - 141.3000 832.00 789.46 -858.44 133.84 - 141.3500 655.00 695.72 -941.70 133.84 - 141.4000 629.00 610.17 -882.15 133.84 - 141.4500 522.00 534.20 -913.18 133.84 - 141.5000 472.00 468.49 -897.48 133.84 - 141.5500 409.00 413.04 -905.03 133.84 - 141.6000 371.00 367.24 -897.22 133.84 - 141.6500 325.00 330.16 -906.14 133.84 - 141.7000 306.00 300.66 -895.65 133.84 - 141.7500 270.00 277.57 -908.55 133.84 - 141.8000 238.00 259.71 -922.70 133.83 - 141.8500 231.00 246.01 -915.99 133.83 - 141.9000 232.00 235.52 -904.51 133.83 - 141.9500 223.00 227.47 -905.46 133.83 - 142.0000 221.00 221.24 -901.23 133.83 - 142.0500 244.00 216.36 -873.34 133.83 - 142.1000 228.00 212.45 -885.44 133.83 - 142.1500 212.00 209.26 -898.24 133.83 - 142.2000 226.00 206.59 -881.57 133.83 - 142.2500 197.00 204.31 -908.29 133.83 - 142.3000 204.00 202.33 -899.31 133.83 - 142.3500 189.00 200.58 -912.56 133.83 - 142.4000 201.00 199.01 -899.00 133.83 - 142.4500 226.00 197.60 -872.59 133.83 - 142.5000 210.00 196.32 -887.31 133.83 - 142.5500 213.00 195.16 -883.14 133.82 - 142.6000 202.00 194.09 -893.07 133.82 - 142.6500 206.00 193.10 -888.09 133.82 - 142.7000 189.00 192.20 -904.18 133.82 - 142.7500 213.00 191.36 -879.34 133.82 - 142.8000 193.00 190.58 -898.57 133.82 - 142.8500 206.00 189.87 -884.85 133.82 - 142.9000 204.00 189.20 -886.18 133.82 - 142.9500 188.00 188.58 -901.56 133.82 - 143.0000 221.00 188.00 -867.99 133.82 - 143.0500 203.00 187.46 -885.45 133.82 - 143.1000 192.00 186.96 -895.94 133.82 - 143.1500 197.00 186.48 -890.47 133.82 - 143.2000 187.00 186.04 -900.03 133.82 - 143.2500 206.00 185.63 -880.61 133.82 - 143.3000 197.00 185.24 -889.22 133.82 - 143.3500 182.00 184.87 -903.85 133.81 - 143.4000 186.00 184.52 -899.51 133.81 - 143.4500 228.00 184.20 -857.18 133.81 - 143.5000 201.00 183.89 -883.87 133.81 - 143.5500 176.00 183.60 -908.58 133.81 - 143.6000 193.00 183.32 -891.31 133.81 - 143.6500 200.00 183.06 -884.05 133.81 - 143.7000 189.00 182.82 -894.80 133.81 - 143.7500 198.00 182.58 -885.57 133.81 - 143.8000 188.00 182.36 -895.35 133.81 - 143.8500 169.00 182.15 -914.14 133.81 - 143.9000 183.00 181.95 -899.94 133.81 - 143.9500 198.00 181.76 -884.75 133.81 - 144.0000 156.00 181.58 -926.57 133.81 - 144.0500 172.00 181.41 -910.39 133.81 - 144.1000 190.00 181.25 -892.23 133.80 - 144.1500 166.00 181.09 -916.07 133.80 - 144.2000 163.00 180.94 -918.92 133.80 - 144.2500 184.00 180.80 -897.78 133.80 - 144.3000 182.00 180.66 -899.64 133.80 - 144.3500 173.00 180.53 -908.51 133.80 - 144.4000 182.00 180.40 -899.39 133.80 - 144.4500 183.00 180.29 -898.27 133.80 - 144.5000 186.00 180.17 -895.16 133.80 - 144.5500 195.00 180.06 -886.05 133.80 - 144.6000 204.00 179.96 -876.94 133.80 - 144.6500 179.00 179.86 -901.84 133.80 - 144.7000 192.00 179.76 -888.74 133.80 - 144.7500 213.00 179.67 -867.65 133.80 - 144.8000 187.00 179.58 -893.56 133.80 - 144.8500 194.00 179.49 -886.48 133.80 - 144.9000 185.00 179.41 -895.40 133.79 - 144.9500 183.00 179.33 -897.32 133.79 - 145.0000 192.00 179.26 -888.24 133.79 - 145.0500 201.00 179.18 -879.17 133.79 - 145.1000 211.00 179.11 -869.10 133.79 - 145.1500 163.00 179.05 -917.03 133.79 - 145.2000 202.00 178.98 -877.96 133.79 - 145.2500 197.00 178.92 -882.90 133.79 - 145.3000 183.00 178.86 -896.84 133.79 - 145.3500 177.00 178.80 -902.78 133.79 - 145.4000 188.00 178.74 -891.73 133.79 - 145.4500 158.00 178.69 -921.67 133.79 - 145.5000 184.00 178.64 -895.62 133.79 - 145.5500 162.00 178.59 -917.57 133.79 - 145.6000 169.00 178.54 -910.52 133.79 - 145.6500 171.00 178.49 -908.48 133.78 - 145.7000 188.00 178.45 -891.43 133.78 - 145.7500 167.00 178.40 -912.39 133.78 - 145.8000 182.00 178.36 -897.35 133.78 - 145.8500 197.00 178.32 -882.31 133.78 - 145.9000 179.00 178.28 -900.27 133.78 - 145.9500 172.00 178.24 -907.23 133.78 - 146.0000 163.00 178.21 -916.19 133.78 - 146.0500 172.00 178.17 -907.16 133.78 - 146.1000 178.00 178.14 -901.12 133.78 - 146.1500 179.00 178.11 -900.09 133.78 - 146.2000 171.00 178.07 -908.06 133.78 - 146.2500 189.00 178.04 -890.03 133.78 - 146.3000 190.00 178.01 -889.00 133.78 - 146.3500 185.00 177.99 -893.97 133.78 - 146.4000 169.00 177.96 -909.94 133.78 - 146.4500 165.00 177.93 -913.92 133.77 - 146.5000 185.00 177.91 -893.89 133.77 - 146.5500 158.00 177.88 -920.87 133.77 - 146.6000 190.00 177.86 -888.84 133.77 - 146.6500 165.00 177.84 -913.82 133.77 - 146.7000 173.00 177.81 -905.80 133.77 - 146.7500 206.00 177.79 -872.78 133.77 - 146.8000 170.00 177.77 -908.75 133.77 - 146.8500 193.00 177.75 -885.73 133.77 - 146.9000 167.00 177.73 -911.71 133.77 - 146.9500 182.00 177.71 -896.70 133.77 - 147.0000 191.00 177.70 -887.68 133.77 - 147.0500 175.00 177.68 -903.67 133.77 - 147.1000 184.00 177.67 -894.65 133.77 - 147.1500 163.00 177.66 -915.64 133.77 - 147.2000 174.00 177.65 -904.63 133.76 - 147.2500 176.00 177.64 -902.62 133.76 - 147.3000 163.00 177.63 -915.61 133.76 - 147.3500 174.00 177.62 -904.61 133.76 - 147.4000 155.00 177.62 -923.60 133.76 - 147.4500 153.00 177.62 -925.60 133.76 - 147.5000 190.00 177.62 -888.60 133.76 - 147.5500 190.00 177.62 -888.60 133.76 - 147.6000 169.00 177.62 -909.60 133.76 - 147.6500 189.00 177.62 -889.61 133.76 - 147.7000 177.00 177.63 -901.61 133.76 - 147.7500 167.00 177.63 -911.62 133.76 - 147.8000 163.00 177.64 -915.62 133.76 - 147.8500 196.00 177.64 -882.62 133.76 - 147.9000 175.00 177.64 -903.63 133.76 - 147.9500 146.00 177.64 -932.63 133.76 - 148.0000 170.00 177.64 -908.63 133.75 - 148.0500 179.00 177.64 -899.62 133.75 - 148.1000 182.00 177.63 -896.62 133.75 - 148.1500 175.00 177.62 -903.61 133.75 - 148.2000 171.00 177.61 -907.60 133.75 - 148.2500 201.00 177.60 -877.58 133.75 - 148.3000 181.00 177.58 -897.57 133.75 - 148.3500 152.00 177.56 -926.55 133.75 - 148.4000 194.00 177.54 -884.53 133.75 - 148.4500 160.00 177.53 -918.51 133.75 - 148.5000 179.00 177.51 -899.49 133.75 - 148.5500 181.00 177.49 -897.47 133.75 - 148.6000 175.00 177.47 -903.46 133.75 - 148.6500 178.00 177.46 -900.44 133.75 - 148.7000 186.00 177.44 -892.43 133.75 - 148.7500 195.00 177.43 -883.41 133.74 - 148.8000 166.00 177.42 -912.40 133.74 - 148.8500 184.00 177.41 -894.39 133.74 - 148.9000 215.00 177.40 -863.38 133.74 - 148.9500 183.00 177.39 -895.38 133.74 - 149.0000 184.00 177.39 -894.37 133.74 - 149.0500 174.00 177.38 -904.37 133.74 - 149.1000 175.00 177.38 -903.36 133.74 - 149.1500 171.00 177.37 -907.36 133.74 - 149.2000 166.00 177.37 -912.36 133.74 - 149.2500 188.00 177.37 -890.36 133.74 - 149.3000 165.00 177.37 -913.36 133.74 - 149.3500 184.00 177.37 -894.36 133.74 - 149.4000 181.00 177.37 -897.36 133.74 - 149.4500 174.00 177.37 -904.36 133.74 - 149.5000 178.00 177.38 -900.36 133.74 - 149.5500 191.00 177.38 -887.36 133.73 - 149.6000 181.00 177.38 -897.36 133.73 - 149.6500 174.00 177.38 -904.37 133.73 - 149.7000 180.00 177.39 -898.37 133.73 - 149.7500 177.00 177.39 -901.37 133.73 - 149.8000 164.00 177.39 -914.38 133.73 - 149.8500 203.00 177.40 -875.38 133.73 - 149.9000 178.00 177.40 -900.39 133.73 - 149.9500 162.00 177.41 -916.39 133.73 - 150.0000 192.00 177.41 -886.40 133.73 - 150.0500 164.00 177.42 -914.40 133.73 - 150.1000 151.00 177.42 -927.41 133.73 - 150.1500 170.00 177.43 -908.42 133.73 - 150.2000 166.00 177.44 -912.42 133.73 - 150.2500 194.00 177.44 -884.43 133.73 - 150.3000 168.00 177.45 -910.44 133.72 - 150.3500 173.00 177.46 -905.44 133.72 - 150.4000 175.00 177.47 -903.45 133.72 - 150.4500 193.00 177.47 -885.46 133.72 - 150.5000 177.00 177.48 -901.47 133.72 - 150.5500 185.00 177.49 -893.48 133.72 - 150.6000 178.00 177.50 -900.49 133.72 - 150.6500 178.00 177.51 -900.50 133.72 - 150.7000 179.00 177.52 -899.51 133.72 - 150.7500 180.00 177.53 -898.52 133.72 - 150.8000 169.00 177.54 -909.53 133.72 - 150.8500 177.00 177.55 -901.54 133.72 - 150.9000 159.00 177.56 -919.55 133.72 - 150.9500 167.00 177.58 -911.56 133.72 - 151.0000 180.00 177.59 -898.57 133.72 - 151.0500 158.00 177.60 -920.59 133.72 - 151.1000 173.00 177.61 -905.60 133.71 - 151.1500 172.00 177.63 -906.61 133.71 - 151.2000 163.00 177.64 -915.63 133.71 - 151.2500 168.00 177.66 -910.64 133.71 - 151.3000 166.00 177.67 -912.65 133.71 - 151.3500 179.00 177.69 -899.67 133.71 - 151.4000 159.00 177.70 -919.69 133.71 - 151.4500 173.00 177.72 -905.70 133.71 - 151.5000 170.00 177.73 -908.72 133.71 - 151.5500 151.00 177.75 -927.74 133.71 - 151.6000 174.00 177.77 -904.75 133.71 - 151.6500 182.00 177.79 -896.77 133.71 - 151.7000 182.00 177.80 -896.79 133.71 - 151.7500 172.00 177.82 -906.81 133.71 - 151.8000 157.00 177.84 -921.83 133.71 - 151.8500 156.00 177.86 -922.85 133.70 - 151.9000 168.00 177.88 -910.87 133.70 - 151.9500 194.00 177.91 -884.89 133.70 - 152.0000 177.00 177.93 -901.91 133.70 - 152.0500 170.00 177.95 -908.94 133.70 - 152.1000 169.00 177.97 -909.96 133.70 - 152.1500 173.00 178.00 -905.98 133.70 - 152.2000 161.00 178.02 -918.01 133.70 - 152.2500 169.00 178.05 -910.03 133.70 - 152.3000 167.00 178.08 -912.06 133.70 - 152.3500 194.00 178.10 -885.09 133.70 - 152.4000 150.00 178.13 -929.12 133.70 - 152.4500 159.00 178.16 -920.14 133.70 - 152.5000 181.00 178.19 -898.17 133.70 - 152.5500 180.00 178.22 -899.20 133.70 - 152.6000 193.00 178.25 -886.24 133.70 - 152.6500 192.00 178.28 -887.27 133.69 - 152.7000 152.00 178.32 -927.30 133.69 - 152.7500 159.00 178.35 -920.34 133.69 - 152.8000 147.00 178.39 -932.37 133.69 - 152.8500 190.00 178.43 -889.41 133.69 - 152.9000 167.00 178.46 -912.45 133.69 - 152.9500 193.00 178.50 -886.49 133.69 - 153.0000 159.00 178.54 -920.53 133.69 - 153.0500 195.00 178.59 -884.57 133.69 - 153.1000 172.00 178.63 -907.61 133.69 - 153.1500 148.00 178.67 -931.66 133.69 - 153.2000 174.00 178.72 -905.70 133.69 - 153.2500 194.00 178.77 -885.75 133.69 - 153.3000 159.00 178.82 -920.80 133.69 - 153.3500 190.00 178.87 -889.85 133.69 - 153.4000 181.00 178.92 -898.91 133.68 - 153.4500 159.00 178.98 -920.96 133.68 - 153.5000 168.00 179.04 -912.02 133.68 - 153.5500 175.00 179.09 -905.08 133.68 - 153.6000 184.00 179.16 -896.14 133.68 - 153.6500 200.00 179.22 -880.21 133.68 - 153.7000 161.00 179.29 -919.27 133.68 - 153.7500 162.00 179.36 -918.34 133.68 - 153.8000 152.00 179.43 -928.41 133.68 - 153.8500 177.00 179.50 -903.49 133.68 - 153.9000 173.00 179.58 -907.57 133.68 - 153.9500 184.00 179.66 -896.65 133.68 - 154.0000 169.00 179.75 -911.73 133.68 - 154.0500 163.00 179.84 -917.82 133.68 - 154.1000 177.00 179.93 -903.91 133.68 - 154.1500 171.00 180.03 -910.01 133.68 - 154.2000 180.00 180.13 -901.11 133.67 - 154.2500 201.00 180.23 -880.22 133.67 - 154.3000 206.00 180.35 -875.33 133.67 - 154.3500 181.00 180.46 -900.45 133.67 - 154.4000 170.00 180.59 -911.57 133.67 - 154.4500 177.00 180.72 -904.70 133.67 - 154.5000 196.00 180.86 -885.84 133.67 - 154.5500 201.00 181.00 -880.99 133.67 - 154.6000 161.00 181.16 -921.15 133.67 - 154.6500 179.00 181.33 -903.31 133.67 - 154.7000 185.00 181.51 -897.50 133.67 - 154.7500 167.00 181.71 -915.69 133.67 - 154.8000 162.00 181.92 -920.91 133.67 - 154.8500 178.00 182.16 -905.14 133.67 - 154.9000 203.00 182.42 -880.40 133.67 - 154.9500 193.00 182.71 -890.69 133.66 - 155.0000 164.00 183.03 -920.02 133.66 - 155.0500 191.00 183.40 -893.38 133.66 - 155.1000 173.00 183.81 -911.80 133.66 - 155.1500 165.00 184.29 -920.27 133.66 - 155.2000 178.00 184.84 -907.82 133.66 - 155.2500 196.00 185.47 -890.45 133.66 - 155.3000 188.00 186.20 -899.19 133.66 - 155.3500 183.00 187.05 -905.04 133.66 - 155.4000 188.00 188.04 -901.02 133.66 - 155.4500 166.00 189.19 -924.17 133.66 - 155.5000 189.00 190.52 -902.51 133.66 - 155.5500 175.00 192.06 -918.05 133.66 - 155.6000 173.00 193.85 -921.83 133.66 - 155.6500 201.00 195.90 -895.89 133.66 - 155.7000 177.00 198.26 -922.24 133.66 - 155.7500 202.00 200.95 -899.94 133.65 - 155.8000 169.00 204.01 -935.99 133.65 - 155.8500 198.00 207.46 -910.45 133.65 - 155.9000 191.00 211.34 -921.33 133.65 - 155.9500 207.00 215.68 -909.66 133.65 - 156.0000 226.00 220.48 -895.47 133.65 - 156.0500 184.00 225.77 -942.75 133.65 - 156.1000 218.00 231.55 -914.54 133.65 - 156.1500 215.00 237.82 -923.81 133.65 - 156.2000 239.00 244.58 -906.56 133.65 - 156.2500 292.00 251.79 -860.78 133.65 - 156.3000 251.00 259.42 -909.41 133.65 - 156.3500 255.00 267.44 -913.42 133.65 - 156.4000 244.00 275.76 -932.75 133.65 - 156.4500 259.00 284.33 -926.32 133.65 - 156.5000 260.00 293.05 -934.04 133.64 - 156.5500 294.00 301.82 -908.81 133.64 - 156.6000 303.00 310.53 -908.51 133.64 - 156.6500 282.00 319.03 -938.01 133.64 - 156.7000 312.00 327.19 -916.17 133.64 - 156.7500 317.00 334.85 -918.84 133.64 - 156.8000 342.00 341.85 -900.84 133.64 - 156.8500 338.00 348.04 -911.02 133.64 - 156.9000 351.00 353.24 -903.23 133.64 - 156.9500 359.00 357.32 -899.30 133.64 - 157.0000 394.00 360.15 -867.13 133.64 - 157.0500 316.00 361.64 -946.62 133.64 - 157.1000 379.00 361.74 -883.72 133.64 - 157.1500 359.00 360.45 -902.44 133.64 - 157.2000 404.00 357.82 -854.80 133.64 - 157.2500 381.00 353.92 -873.91 133.64 - 157.3000 359.00 348.89 -890.87 133.63 - 157.3500 364.00 342.85 -879.84 133.63 - 157.4000 347.00 335.97 -889.96 133.63 - 157.4500 328.00 328.42 -901.40 133.63 - 157.5000 344.00 320.34 -877.33 133.63 - 157.5500 320.00 311.91 -892.90 133.63 - 157.6000 333.00 303.26 -871.25 133.63 - 157.6500 319.00 294.53 -876.52 133.63 - 157.7000 289.00 285.83 -897.82 133.63 - 157.7500 284.00 277.27 -894.26 133.63 - 157.8000 283.00 268.95 -886.94 133.63 - 157.8500 305.00 260.93 -856.92 133.63 - 157.9000 281.00 253.28 -873.27 133.63 - 157.9500 244.00 246.05 -903.04 133.63 - 158.0000 253.00 239.28 -887.26 133.63 - 158.0500 245.00 232.98 -888.97 133.62 - 158.1000 210.00 227.17 -918.16 133.62 - 158.1500 201.00 221.86 -921.85 133.62 - 158.2000 226.00 217.03 -892.02 133.62 - 158.2500 206.00 212.68 -907.67 133.62 - 158.3000 218.00 208.79 -891.77 133.62 - 158.3500 201.00 205.32 -905.30 133.62 - 158.4000 226.00 202.25 -877.23 133.62 - 158.4500 201.00 199.55 -899.53 133.62 - 158.5000 210.00 197.19 -888.17 133.62 - 158.5500 207.00 195.14 -889.12 133.62 - 158.6000 176.00 193.36 -918.34 133.62 - 158.6500 172.00 191.82 -920.81 133.62 - 158.7000 173.00 190.50 -918.49 133.62 - 158.7500 195.00 189.37 -895.36 133.62 - 158.8000 168.00 188.40 -921.39 133.62 - 158.8500 177.00 187.58 -911.56 133.61 - 158.9000 186.00 186.87 -901.85 133.61 - 158.9500 170.00 186.26 -917.25 133.61 - 159.0000 190.00 185.74 -896.73 133.61 - 159.0500 175.00 185.30 -911.28 133.61 - 159.1000 191.00 184.91 -894.90 133.61 - 159.1500 164.00 184.58 -921.56 133.61 - 159.2000 189.00 184.29 -896.27 133.61 - 159.2500 176.00 184.04 -909.02 133.61 - 159.3000 175.00 183.81 -909.80 133.61 - 159.3500 162.00 183.61 -922.60 133.61 - 159.4000 184.00 183.44 -900.42 133.61 - 159.4500 163.00 183.28 -921.26 133.61 - 159.5000 179.00 183.13 -905.12 133.61 - 159.5500 194.00 183.01 -889.99 133.61 - 159.6000 165.00 182.89 -918.87 133.60 - 159.6500 180.00 182.78 -903.76 133.60 - 159.7000 174.00 182.68 -909.67 133.60 - 159.7500 180.00 182.59 -903.58 133.60 - 159.8000 179.00 182.51 -904.49 133.60 - 159.8500 189.00 182.43 -894.42 133.60 - 159.9000 185.00 182.36 -898.35 133.60 - 159.9500 151.00 182.30 -932.28 133.60 - 160.0000 176.00 182.24 -907.22 133.60 - 160.0500 165.00 182.18 -918.17 133.60 - 160.1000 163.00 182.13 -920.12 133.60 - 160.1500 184.00 182.09 -899.07 133.60 - 160.2000 157.00 182.05 -926.03 133.60 - 160.2500 166.00 182.01 -916.99 133.60 - 160.3000 160.00 181.97 -922.96 133.60 - 160.3500 183.00 181.94 -899.93 133.60 - 160.4000 167.00 181.92 -915.90 133.59 - 160.4500 180.00 181.89 -902.88 133.59 - 160.5000 183.00 181.87 -899.86 133.59 - 160.5500 163.00 181.85 -919.84 133.59 - 160.6000 178.00 181.84 -904.82 133.59 - 160.6500 179.00 181.83 -903.81 133.59 - 160.7000 161.00 181.82 -921.80 133.59 - 160.7500 168.00 181.81 -914.79 133.59 - 160.8000 173.00 181.80 -909.79 133.59 - 160.8500 202.00 181.80 -880.78 133.59 - 160.9000 145.00 181.80 -937.78 133.59 - 160.9500 162.00 181.80 -920.78 133.59 - 161.0000 180.00 181.80 -902.79 133.59 - 161.0500 186.00 181.81 -896.79 133.59 - 161.1000 166.00 181.81 -916.80 133.59 - 161.1500 177.00 181.82 -905.81 133.58 - 161.2000 194.00 181.83 -888.82 133.58 - 161.2500 177.00 181.85 -905.83 133.58 - 161.3000 178.00 181.86 -904.85 133.58 - 161.3500 190.00 181.88 -892.86 133.58 - 161.4000 160.00 181.90 -922.88 133.58 - 161.4500 173.00 181.91 -909.90 133.58 - 161.5000 191.00 181.94 -891.92 133.58 - 161.5500 161.00 181.96 -921.94 133.58 - 161.6000 181.00 181.98 -901.97 133.58 - 161.6500 152.00 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-3.88 + 163.500 171.00 183.96 -12.96 + 163.550 207.00 184.04 22.96 + 163.600 180.00 184.12 -4.12 + 163.650 159.00 184.20 -25.20 + 163.700 165.00 184.29 -19.29 + 163.750 178.00 184.37 -6.37 + 163.800 150.00 184.46 -34.46 + 163.850 177.00 184.55 -7.55 + 163.900 174.00 184.65 -10.65 + 163.950 180.00 184.74 -4.74 + 164.000 184.00 184.84 -0.84 + 164.050 166.00 184.93 -18.93 + 164.100 182.00 185.03 -3.03 + 164.150 188.00 185.14 2.86 + 164.200 186.00 185.24 0.76 + 164.250 152.00 185.35 -33.35 + 164.300 200.00 185.46 14.54 + 164.350 177.00 185.57 -8.57 + 164.400 202.00 185.68 16.32 + 164.450 178.00 185.80 -7.80 + 164.500 153.00 185.92 -32.92 + 164.550 197.00 186.04 10.96 + 164.600 153.00 186.17 -33.17 + 164.650 173.00 186.20 -13.20 + 164.700 187.00 186.33 0.67 + 164.750 175.00 186.47 -11.47 + 164.800 168.00 186.61 -18.61 + 164.850 109.00 174.56 -65.56 +END +WAVES Phase1, tik1 +BEGIN + 22.758 -120 + 32.130 -120 + 39.466 -120 + 45.782 -120 + 51.468 -120 + 56.726 -120 + 66.401 -120 + 70.956 -120 + 70.956 -120 + 75.385 -120 + 79.722 -120 + 83.997 -120 + 88.235 -120 + 92.460 -120 + 100.964 -120 + 105.291 -120 + 105.291 -120 + 109.707 -120 + 109.707 -120 + 114.243 -120 + 118.943 -120 + 123.861 -120 + 129.074 -120 + 140.913 -120 + 148.083 -120 + 148.083 -120 + 157.078 -120 + 157.078 -120 + 172.711 -120 + 172.711 -120 +END +WAVES Excrg1, excl1 +BEGIN + 10.30 -120 + 5.00 -120 +END +WAVES Excrg2, excl2 +BEGIN + 165.00 -120 + 164.85 -120 +END +X Silent 1 +X DefaultFont Times +X Display Iobs, Icalc, Diff vs TwoTheta +X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) +X SetAxis bottom 10.30, 164.85 +X Modify lsize(Iobs)=2 +X Modify offset(Diff)={0, -400} +X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) +X Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: lbco\rDate of fit: \Z09 09/06/2026/ 12:42:02.4\Z12\rLBCO\rChi2 = 1.29" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: La0.5Ba0.5CoO3 +X | Date of run: 09/06/2026 / 12:42:02.4 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.rpa b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.rpa index a13733786..8bc436bc6 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.rpa +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.rpa @@ -1277,3 +1277,339 @@ SOLV 7.67 7.67 7.67 SCOR 1.4020 SCOR1 2.97 2.97 2.97 -------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 00:23:30.022 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57504 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57504 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26017 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.05554 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36660 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.01587 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405740738 0.053803913 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0031 -0.1153 0.0067 0.1211 0.0032 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0019 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62042 0.00104 +RFAR 5.616 7.223 6.351 1.293 +RFAC 21.19 16.12 14.18 1.293 3081 +DEVA 3795. 1.231 1.570 1.895 +RFBR 5.613 7.222 6.341 1.297 +RFBC 21.04 16.07 14.11 1.297 3051 +DEVB 3765. 1.233 1.581 1.894 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +EXRP 4.825 1.164 +REFL 28 23.00 23.00 23.00 +REFP 1 6 3 +SOLV 7.67 7.67 7.67 +SCOR 1.4021 +SCOR1 2.97 2.97 2.97 +-------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 00:25:28.866 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57508 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57508 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26020 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.05554 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36661 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.01587 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405814171 0.053804018 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0031 -0.1153 0.0067 0.1211 0.0032 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0019 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62041 0.00104 +RFAR 5.616 7.223 6.351 1.293 +RFAC 21.19 16.12 14.18 1.293 3081 +DEVA 3795. 1.231 1.570 1.895 +RFBR 5.613 7.222 6.341 1.297 +RFBC 21.04 16.07 14.11 1.297 3051 +DEVB 3765. 1.233 1.581 1.894 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +EXRP 4.775 1.176 +REFL 28 23.00 23.00 23.00 +REFP 1 6 3 +SOLV 7.67 7.67 7.67 +SCOR 1.4021 +SCOR1 2.97 2.97 2.97 +-------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 00:26:05.391 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.02737 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.05554 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.01587 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405870438 0.053804092 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0031 -0.1153 0.0067 0.1211 0.0032 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0019 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62040 0.00104 +RFAR 5.616 7.223 6.351 1.293 +RFAC 21.19 16.12 14.18 1.293 3081 +DEVA 3795. 1.231 1.570 1.895 +RFBR 5.613 7.222 6.341 1.297 +RFBC 21.05 16.07 14.11 1.297 3051 +DEVB 3765. 1.233 1.581 1.894 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +EXRP 4.822 1.165 +REFL 28 23.00 23.00 23.00 +REFP 1 6 3 +SOLV 7.67 7.67 7.67 +SCOR 1.4021 +SCOR1 2.97 2.97 2.97 +-------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 10:26:03.226 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405870438 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0000 -0.1153 0.0000 0.1211 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62040 0.00000 +RFAR 5.616 7.223 6.362 1.289 +RFAC 21.19 16.12 14.20 1.289 3091 +DEVA 3795. 1.227 1.570 1.888 +RFBR 5.613 7.222 6.351 1.293 +RFBC 21.05 16.07 14.13 1.293 3061 +DEVB 3765. 1.229 1.581 1.888 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +-------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 12:34:09.480 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405870438 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0000 -0.1153 0.0000 0.1211 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62040 0.00000 +RFAR 5.616 7.223 6.362 1.289 +RFAC 21.19 16.12 14.20 1.289 3091 +DEVA 3795. 1.227 1.570 1.888 +RFBR 5.613 7.222 6.351 1.293 +RFBC 21.05 16.07 14.13 1.293 3061 +DEVB 3765. 1.229 1.581 1.888 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +-------------------------------------------------------------------------------- +TITL La0.5Ba0.5CoO3 +FILES => PCR-file : lbco +FILES => DAT-files: lbco +DATE & TIME Date: 09/06/2026 Time: 12:42:02.352 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 5 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 10 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 10 0 0 1 +PHAS1 LBCO +SPGR P m -3 m +NATM 4 +COND 0 0 0 0 +ATOM La 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Ba 0.00000 0.00000 0.00000 0.57511 0.01042 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM Co 0.50000 0.50000 0.50000 0.26023 0.02083 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O 0.00000 0.50000 0.50000 1.36662 0.06116 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 3.89079 3.89079 3.89079 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 9.405870438 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0815 0.0000 -0.1153 0.0000 0.1211 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0830 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO 0.62040 0.00000 +RFAR 5.616 7.223 6.362 1.289 +RFAC 21.19 16.12 14.20 1.289 3091 +DEVA 3795. 1.227 1.570 1.888 +RFBR 5.613 7.222 6.351 1.293 +RFBC 21.05 16.07 14.13 1.293 3061 +DEVB 3765. 1.229 1.581 1.888 +BRAG1 4.156 4.377 58.900 100.000 244.138 1.000 +-------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sum b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sum index 2e240e0c4..0e647bce7 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 07/06/2026 Time: 23:21:46.649 + Date: 09/06/2026 Time: 12:42:02.352 => PCR file code: lbco - => DAT file code: lbco.dat -> Relative contribution: 1.0000 + => DAT file code: lbco -> Relative contribution: 1.0000 => Title: La0.5Ba0.5CoO3 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -29,13 +29,13 @@ 2Thmin: 10.300000 2Thmax: 164.850006 Step: 0.050018 No. of points: 3092 =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 6.878 g/cm3 - => Scor: 1.4020 + => The density (volumic mass) of phase 1 is: 6.879 g/cm3 + => Scor: 1.4021 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 10 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -48,27 +48,27 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.575( 27) 0.010( 0) 1 - Ba 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.575( 27) 0.010( 0) 1 - Co 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.260( 55) 0.021( 0) 1 - O 0.00000( 0) 0.50000( 0) 0.50000( 0) 1.367( 15) 0.061( 0) 3 + La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.575( 0) 0.010( 0) 1 + Ba 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.575( 0) 0.010( 0) 1 + Co 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.260( 0) 0.021( 0) 1 + O 0.00000( 0) 0.50000( 0) 0.50000( 0) 1.367( 0) 0.061( 0) 3 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 3.89079 0.00002 - 3.89079 0.00002 - 3.89079 0.00002 + 3.89079 0.00000 + 3.89079 0.00000 + 3.89079 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 9.405646324 0.053800959 + => overall scale factor : 9.405870 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.08155 0.00309 - -0.11534 0.00665 - 0.12112 0.00321 + => Halfwidth parameters : 0.08155 0.00000 + -0.11535 0.00000 + 0.12112 0.00000 => Preferred orientation: 0.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.00000 0.00000 @@ -76,7 +76,7 @@ 0.00000 0.00000 0.00000 0.00000 => X and y parameters : 0.00000 0.00000 - 0.08304 0.00190 + 0.08304 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -84,154 +84,53 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: 0.6204 0.0010 + => Zero-point: 0.6204 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => Cycle: 31 => MaxCycle:500 - => N-P+C: 3081 + => Cycle: 1 => MaxCycle:500 + => N-P+C: 3091 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 5.62 Rwp: 7.22 Rexp: 6.35 Chi2: 1.29 L.S. refinement + => Rp: 5.62 Rwp: 7.22 Rexp: 6.36 Chi2: 1.29 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 21.2 Rwp: 16.1 Rexp: 14.18 Chi2: 1.29 - => Deviance: 0.379E+04 Dev* : 1.230 - => DW-Stat.: 1.5702 DW-exp: 1.8947 - => N-sigma of the GoF: 11.515 + => Rp: 21.2 Rwp: 16.1 Rexp: 14.20 Chi2: 1.29 + => Deviance: 0.379E+04 Dev* : 1.227 + => DW-Stat.: 1.5701 DW-exp: 1.8882 + => N-sigma of the GoF: 11.372 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 3051 + => N-P+C: 3061 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 5.61 Rwp: 7.22 Rexp: 6.34 Chi2: 1.30 L.S. refinement + => Rp: 5.61 Rwp: 7.22 Rexp: 6.35 Chi2: 1.29 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 21.0 Rwp: 16.1 Rexp: 14.11 Chi2: 1.30 - => Deviance: 0.376E+04 Dev* : 1.233 - => DW-Stat.: 1.5809 DW-exp: 1.8942 - => N-sigma of the GoF: 11.608 + => Rp: 21.0 Rwp: 16.1 Rexp: 14.13 Chi2: 1.29 + => Deviance: 0.376E+04 Dev* : 1.229 + => DW-Stat.: 1.5808 DW-exp: 1.8877 + => N-sigma of the GoF: 11.465 - => Global user-weigthed Chi2 (Bragg contrib.): 1.31 + => Global user-weigthed Chi2 (Bragg contrib.): 1.30 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 LBCO - => Bragg R-factor: 4.16 Vol: 58.900( 0.001) Fract(%): 100.00( 0.81) + => Bragg R-factor: 4.16 Vol: 58.900( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 4.38 ATZ: 244.138 Brindley: 1.0000 - - ---------------------------------------------------- - - ANALYSIS OF THE REFINEMENT FOR PATTERN # 1 - - ---------------------------------------------------- - - - => GLOBAL INDICATORS: - - The first and last reflections appears at: - 2theta(degrees)/T.O.F(microsecs)/Energy(KeV) => 22.138 156.458 - s (angstroms-1) => 0.2570 1.3105 - D (angstroms ) => 3.8908 0.7630 - sin(theta/lamb) => 0.1285 0.6553 - Q (angstroms-1) => 3.2298 16.4687 - - The average FWHM is: 0.5225 Fwhm(av)/step = 10.4493 - - => Sum(Yiobs-Yical): 1764.53 1577.09 -295.84 187.20 <- Four regions - Total -> 3232.98 - - Expected Rp (background uncorrected): 4.76 Observed-> 5.62 - Expected cRp(background corrected): 17.97 Observed-> 21.19 - -> Ratio Rp/Exp=cRp/cExp: 1.18 - Weighted Average Bragg R-factor: 4.16 - Weighted Average RF-factor: 4.38 - Reduced Chi-square : 1.30 - - => Total number of "independent" reflections: 28 - Effective number (account for resolution) of reflections: - at level p=1.00 : 23.0 - at level p=0.50 : 23.0 - at level p=0.25 : 23.0 - - A reflection contributes as x/(x+nearest), where "x" - is the fraction of the total area of the current phase and - "nearest" is the number of adjacent reflections verifying the formula: - - Postn-p*FWHM <= Postn(adjacent) <= Postn+p*FWHM - - "nearest" is weighted by the corresponding "x(s)" - - => Number of global refined parameters: 1 - Number of profile refined parameters: 6 - Number of intensity-affecting refined parameters: 3 - (Preferred orientation belongs to this class) - - => (Effective Number of reflections)/(Number of intensity parameters)= refni - Ratio ( Optimistic view,p=0.25): 7.7 - Ratio (Pessimistic view,p=1.00): 7.7 - Ratio ( Eclectic view,p=0.50): 7.7 - - => PHASE DEPENDENT INDICATORS: - - => Positions and FWHM of the sharpest reflection - - Phase 2Theta/TOF FWHM Q DQ Delta Dd/d(%) - - 1 65.78 0.3391 4.5676 0.02090 0.38553 0.458 - - Q ,DQ(FWHM in Q-space) and Delta are given in 1/angstroms - Delta is the expected step between consecutive reflections at Q - - Phase %Cont Nintdp Nprofp Nref Enref(Effective) - R:p=1 R:p=1/2 R:p=1/4 - 1 100.00 3 6 28 23.00 23.00 23.00 - 7.67 7.67 7.67 - Where: - %Cont: percentage of the total integrated intensity (100x) - Nintdp: Number of intensity-affecting refined parameters - Nprofp: Number of profile refined parameters - Nref: Number "independent" contributing reflections - Enref: Effective Number of reflections for each p-value -R:p=1/n: Ratio Enref(Effective)/Nintdp <- "Solvability Index" - - - => ANALYSIS OF STANDARD DEVIATIONS - - Phase: 1 Degrees of freedom for p=1, 1/2, 1/4: 20.00 20.00 20.00 - Chi2 based on integrated intensities: 11.43 11.43 11.43 - Calculated with Scott'S FORMULA : 46.15 46.15 46.15 - - => Standard deviations concern the PRECISION of parameters and - represent ACCURACY only if there is no systematic errors - A better estimate of the accuracy of structural parameters - is obtained multiplying sigmas by the parameter SCOR - -> SCOR = 1.4020 { Berar'S FORMULA} - -> SCOR = 3.2325 {Pawley'S FORMULA} - -> Application of modified Scott'S FORMULA - SCOR(p=1,1/2,1/4) = 2.97 2.97 2.97 - SCOR(expected Si) = 5.9646 5.9646 5.9646 - Warning! Do not take into account Scott'S SCOR - These indicators are under test.... - - => ANALYSIS OF CORRELATED PARAMETERS - - -> The parameter: 1 appears 2 times - -> The parameter: 4 appears 3 times - -> The number of correlated parameters is : 2 - - => Your refinement seems to be very good! - - CPU Time: 1.406 seconds - 0.023 minutes + CPU Time: 0.164 seconds + 0.003 minutes - => Run finished at: Date: 07/06/2026 Time: 23:21:48.064 + => Run finished at: Date: 09/06/2026 Time: 12:42:02.516 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sym b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sym index e051dce75..0c5e80b30 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sym +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco.sym @@ -182,53 +182,53 @@ -> Information on Atom: La at position: 0.00000 0.00000 0.00000 Multiplicity: 1 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 + Operator 2: x,-y,-z 2 x,0,0 + Operator 3: -x,y,-z 2 0,y,0 + Operator 4: -x,-y,z 2 0,0,z + Operator 5: y,z,x 3- x,x,x + Operator 6: -y,-z,x 3+ x,-x,x + Operator 7: y,-z,-x 3+ x,x,-x + Operator 8: -y,z,-x 3- x,-x,-x + Operator 9: z,x,y 3+ x,x,x + Operator 10: -z,x,-y 3- x,x,-x + Operator 11: -z,-x,y 3+ x,-x,-x + Operator 12: z,-x,-y 3- x,-x,x + Operator 13: y,x,z m x,x,z + Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 + Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 + Operator 16: -y,-x,z m x,-x,z + Operator 17: z,y,x m x,y,x + Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 + Operator 19: -z,y,-x m x,y,-x + Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 + Operator 21: x,z,y m x,y,y + Operator 22: x,-z,-y m x,y,-y + Operator 23: -x,-z,y -4- x,0,0; 0,0,0 + Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 + Operator 25: -x,-y,-z -1 0,0,0 + Operator 26: -x,y,z m 0,y,z + Operator 27: x,-y,z m x,0,z + Operator 28: x,y,-z m x,y,0 + Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 + Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 + Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 + Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 + Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 + Operator 34: z,-x,y -3- x,x,-x; 0,0,0 + Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 + Operator 36: -z,x,y -3- x,-x,x; 0,0,0 + Operator 37: -y,-x,-z 2 x,-x,0 + Operator 38: y,-x,z 4- 0,0,z + Operator 39: -y,x,z 4+ 0,0,z + Operator 40: y,x,-z 2 x,x,0 + Operator 41: -z,-y,-x 2 x,0,-x + Operator 42: z,y,-x 4+ 0,y,0 + Operator 43: z,-y,x 2 x,0,x + Operator 44: -z,y,x 4- 0,y,0 + Operator 45: -x,-z,-y 2 0,y,-y + Operator 46: -x,z,y 2 0,y,y + Operator 47: x,z,-y 4- x,0,0 + Operator 48: x,-z,y 4+ x,0,0 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 @@ -238,53 +238,53 @@ -> Information on Atom: Ba at position: 0.00000 0.00000 0.00000 Multiplicity: 1 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 + Operator 2: x,-y,-z 2 x,0,0 + Operator 3: -x,y,-z 2 0,y,0 + Operator 4: -x,-y,z 2 0,0,z + Operator 5: y,z,x 3- x,x,x + Operator 6: -y,-z,x 3+ x,-x,x + Operator 7: y,-z,-x 3+ x,x,-x + Operator 8: -y,z,-x 3- x,-x,-x + Operator 9: z,x,y 3+ x,x,x + Operator 10: -z,x,-y 3- x,x,-x + Operator 11: -z,-x,y 3+ x,-x,-x + Operator 12: z,-x,-y 3- x,-x,x + Operator 13: y,x,z m x,x,z + Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 + Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 + Operator 16: -y,-x,z m x,-x,z + Operator 17: z,y,x m x,y,x + Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 + Operator 19: -z,y,-x m x,y,-x + Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 + Operator 21: x,z,y m x,y,y + Operator 22: x,-z,-y m x,y,-y + Operator 23: -x,-z,y -4- x,0,0; 0,0,0 + Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 + Operator 25: -x,-y,-z -1 0,0,0 + Operator 26: -x,y,z m 0,y,z + Operator 27: x,-y,z m x,0,z + Operator 28: x,y,-z m x,y,0 + Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 + Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 + Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 + Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 + Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 + Operator 34: z,-x,y -3- x,x,-x; 0,0,0 + Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 + Operator 36: -z,x,y -3- x,-x,x; 0,0,0 + Operator 37: -y,-x,-z 2 x,-x,0 + Operator 38: y,-x,z 4- 0,0,z + Operator 39: -y,x,z 4+ 0,0,z + Operator 40: y,x,-z 2 x,x,0 + Operator 41: -z,-y,-x 2 x,0,-x + Operator 42: z,y,-x 4+ 0,y,0 + Operator 43: z,-y,x 2 x,0,x + Operator 44: -z,y,x 4- 0,y,0 + Operator 45: -x,-z,-y 2 0,y,-y + Operator 46: -x,z,y 2 0,y,y + Operator 47: x,z,-y 4- x,0,0 + Operator 48: x,-z,y 4+ x,0,0 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 @@ -294,53 +294,53 @@ -> Information on Atom: Co at position: 0.50000 0.50000 0.50000 Multiplicity: 1 List of symmetry operators and symmetry elements of the site point group: - Operator 2: y,z,x 3- x,x,x - Operator 3: z,x,y 3+ x,x,x - Operator 4: y,x,z m x,x,z - Operator 5: z,y,x m x,y,x - Operator 6: x,z,y m x,y,y - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 - Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 10: y,x,-z+1 2 x,x,1/2 - Operator 11: z,y,-x+1 4+ 1/2,y,1/2 - Operator 12: x,z,-y+1 4- x,1/2,1/2 - Operator 13: x,-y+1,z m x,1/2,z - Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 - Operator 16: y,-x+1,z 4- 1/2,1/2,z - Operator 17: z,-y+1,x 2 x,1/2,x - Operator 18: x,-z+1,y 4+ x,1/2,1/2 - Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 - Operator 21: z,-x+1,-y+1 3- x,-x+1,x - Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 - Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 - Operator 24: x,-z+1,-y+1 m x,y,-y+1 - Operator 25: -x+1,y,z m 1/2,y,z - Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 - Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 - Operator 28: -y+1,x,z 4+ 1/2,1/2,z - Operator 29: -z+1,y,x 4- 1/2,y,1/2 - Operator 30: -x+1,z,y 2 1/2,y,y - Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 - Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 - Operator 33: -z+1,x,-y+1 3- x,x,-x+1 - Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 - Operator 35: -z+1,y,-x+1 m x,y,-x+1 - Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 - Operator 37: -x+1,-y+1,z 2 1/2,1/2,z - Operator 38: -y+1,-z+1,x 3+ x,-x+1,x - Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 - Operator 40: -y+1,-x+1,z m x,-x+1,z - Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 - Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 - Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 - Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 - Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 - Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 - Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 - Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 + Operator 2: y,z,x 3- x,x,x + Operator 3: z,x,y 3+ x,x,x + Operator 4: y,x,z m x,x,z + Operator 5: z,y,x m x,y,x + Operator 6: x,z,y m x,y,y + Operator 7: x,y,-z+1 m x,y,1/2 + Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 + Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 + Operator 10: y,x,-z+1 2 x,x,1/2 + Operator 11: z,y,-x+1 4+ 1/2,y,1/2 + Operator 12: x,z,-y+1 4- x,1/2,1/2 + Operator 13: x,-y+1,z m x,1/2,z + Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 + Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 + Operator 16: y,-x+1,z 4- 1/2,1/2,z + Operator 17: z,-y+1,x 2 x,1/2,x + Operator 18: x,-z+1,y 4+ x,1/2,1/2 + Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 + Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 + Operator 21: z,-x+1,-y+1 3- x,-x+1,x + Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 + Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 + Operator 24: x,-z+1,-y+1 m x,y,-y+1 + Operator 25: -x+1,y,z m 1/2,y,z + Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 + Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 + Operator 28: -y+1,x,z 4+ 1/2,1/2,z + Operator 29: -z+1,y,x 4- 1/2,y,1/2 + Operator 30: -x+1,z,y 2 1/2,y,y + Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 + Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 + Operator 33: -z+1,x,-y+1 3- x,x,-x+1 + Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 + Operator 35: -z+1,y,-x+1 m x,y,-x+1 + Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 + Operator 37: -x+1,-y+1,z 2 1/2,1/2,z + Operator 38: -y+1,-z+1,x 3+ x,-x+1,x + Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 + Operator 40: -y+1,-x+1,z m x,-x+1,z + Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 + Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 + Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 + Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 + Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 + Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 + Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 + Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 @@ -350,21 +350,21 @@ -> Information on Atom: O at position: 0.00000 0.50000 0.50000 Multiplicity: 3 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,z,y m x,y,y - Operator 3: -x,y,z m 0,y,z - Operator 4: -x,z,y 2 0,y,y - Operator 5: -x,y,-z+1 2 0,y,1/2 - Operator 6: -x,z,-y+1 -4+ x,1/2,1/2; 0,1/2,1/2 - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: x,z,-y+1 4- x,1/2,1/2 - Operator 9: -x,-y+1,z 2 0,1/2,z - Operator 10: -x,-z+1,y -4- x,1/2,1/2; 0,1/2,1/2 - Operator 11: x,-y+1,z m x,1/2,z - Operator 12: x,-z+1,y 4+ x,1/2,1/2 - Operator 13: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 14: x,-z+1,-y+1 m x,y,-y+1 - Operator 15: -x,-y+1,-z+1 -1 0,1/2,1/2 - Operator 16: -x,-z+1,-y+1 2 0,y,-y+1 + Operator 2: x,z,y m x,y,y + Operator 3: -x,y,z m 0,y,z + Operator 4: -x,z,y 2 0,y,y + Operator 5: -x,y,-z+1 2 0,y,1/2 + Operator 6: -x,z,-y+1 -4+ x,1/2,1/2; 0,1/2,1/2 + Operator 7: x,y,-z+1 m x,y,1/2 + Operator 8: x,z,-y+1 4- x,1/2,1/2 + Operator 9: -x,-y+1,z 2 0,1/2,z + Operator 10: -x,-z+1,y -4- x,1/2,1/2; 0,1/2,1/2 + Operator 11: x,-y+1,z m x,1/2,z + Operator 12: x,-z+1,y 4+ x,1/2,1/2 + Operator 13: x,-y+1,-z+1 2 x,1/2,1/2 + Operator 14: x,-z+1,-y+1 m x,y,-y+1 + Operator 15: -x,-y+1,-z+1 -1 0,1/2,1/2 + Operator 16: -x,-z+1,-y+1 2 0,y,-y+1 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco1.sub b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco1.sub index 477aee1e1..d30089543 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco1.sub +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_lbco/lbco1.sub @@ -1,3093 +1,3093 @@ ! 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restraints: At1 At2 ITnum T1 T2 T3 DIST SIGMA - Pb S 2 0.50000 0.00000 -0.50000 3.4184 0.0016 - Pb O1 4 -0.50000 0.50000 0.50000 2.6144 0.0018 - Pb O1 3 1.00000 -0.50000 1.00000 3.2665 0.0010 - Pb O2 1 0.00000 0.00000 0.00000 2.6202 0.0024 - Pb O2 2 0.50000 0.00000 -0.50000 3.0048 0.0009 - Pb O3 1 0.00000 0.00000 -1.00000 2.9121 0.0015 - Pb O3 3 0.00000 0.50000 1.00000 2.7302 0.0013 - Pb O3 2 0.50000 0.00000 -0.50000 2.6556 0.0013 - S O1 1 -1.00000 0.00000 0.00000 1.4676 0.0031 - S O1 4 -0.50000 0.50000 1.50000 3.2874 0.0031 - S O1 3 1.00000 -0.50000 1.00000 3.3332 0.0018 - S O2 1 0.00000 0.00000 0.00000 1.4639 0.0033 - S O3 1 0.00000 0.00000 0.00000 1.4888 0.0019 - O1 O1 3 2.00000 -0.50000 1.00000 3.3861 0.0013 - O1 O2 1 1.00000 0.00000 0.00000 2.4488 0.0024 - O1 O2 4 0.50000 0.50000 1.50000 3.0999 0.0025 - O1 O2 3 1.00000 -0.50000 1.00000 2.9942 0.0011 - O1 O3 1 1.00000 0.00000 0.00000 2.4078 0.0017 - O1 O3 4 0.50000 0.50000 1.50000 3.0953 0.0019 - O1 O3 3 1.00000 0.50000 1.00000 3.1855 0.0016 - O2 O3 1 0.00000 0.00000 0.00000 2.4002 0.0020 - O2 O3 2 0.50000 0.00000 -0.50000 2.9235 0.0019 - O3 O3 -1 0.00000 0.00000 2.00000 3.0117 0.0016 - O3 O3 -3 0.00000 -0.50000 0.00000 2.9911 0.0014 - O3 O3 -3 0.00000 0.50000 0.00000 2.4054 0.0014 + Pb S 2 0.50000 0.00000 -0.50000 3.4183 0.0000 + Pb O1 4 -0.50000 0.50000 0.50000 2.6146 0.0000 + Pb O1 3 1.00000 -0.50000 1.00000 3.2665 0.0000 + Pb O2 1 0.00000 0.00000 0.00000 2.6201 0.0000 + Pb O2 2 0.50000 0.00000 -0.50000 3.0049 0.0000 + Pb O3 1 0.00000 0.00000 -1.00000 2.9121 0.0000 + Pb O3 3 0.00000 0.50000 1.00000 2.7302 0.0000 + Pb O3 2 0.50000 0.00000 -0.50000 2.6556 0.0000 + S O1 1 -1.00000 0.00000 0.00000 1.4676 0.0000 + S O1 4 -0.50000 0.50000 1.50000 3.2873 0.0000 + S O1 3 1.00000 -0.50000 1.00000 3.3333 0.0000 + S O2 1 0.00000 0.00000 0.00000 1.4638 0.0000 + S O3 1 0.00000 0.00000 0.00000 1.4887 0.0000 + O1 O1 3 2.00000 -0.50000 1.00000 3.3861 0.0000 + O1 O2 1 1.00000 0.00000 0.00000 2.4487 0.0000 + O1 O2 4 0.50000 0.50000 1.50000 3.1000 0.0000 + O1 O2 3 1.00000 -0.50000 1.00000 2.9942 0.0000 + O1 O3 1 1.00000 0.00000 0.00000 2.4076 0.0000 + O1 O3 4 0.50000 0.50000 1.50000 3.0954 0.0000 + O1 O3 3 1.00000 0.50000 1.00000 3.1856 0.0000 + O2 O3 1 0.00000 0.00000 0.00000 2.4002 0.0000 + O2 O3 2 0.50000 0.00000 -0.50000 2.9235 0.0000 + O3 O3 -1 0.00000 0.00000 2.00000 3.0117 0.0000 + O3 O3 -3 0.00000 -0.50000 0.00000 2.9911 0.0000 + O3 O3 -3 0.00000 0.50000 0.00000 2.4054 0.0000 ========================================= List of possible restraints in CFL format @@ -46,30 +46,30 @@ => Total number of independent distance restraints: 25 -DFIX 3.41835 0.00165 Pb S_4.554 -DFIX 2.61442 0.00184 Pb O1_2.455 -DFIX 3.26652 0.00102 Pb O1_3.646 -DFIX 2.62020 0.00237 Pb O2 -DFIX 3.00484 0.00093 Pb O2_4.554 -DFIX 2.91214 0.00147 Pb O3_1.554 -DFIX 2.73017 0.00128 Pb O3_3.556 -DFIX 2.65564 0.00130 Pb O3_4.554 -DFIX 1.46763 0.00307 S O1_1.455 -DFIX 3.28741 0.00307 S O1_2.456 -DFIX 3.33317 0.00183 S O1_3.646 -DFIX 1.46388 0.00325 S O2 -DFIX 1.48879 0.00193 S O3 -DFIX 3.38611 0.00135 O1 O1_3.746 -DFIX 2.44883 0.00240 O1 O2_1.655 -DFIX 3.09995 0.00247 O1 O2_2.556 -DFIX 2.99418 0.00107 O1 O2_3.646 -DFIX 2.40775 0.00172 O1 O3_1.655 -DFIX 3.09530 0.00189 O1 O3_2.556 -DFIX 3.18546 0.00164 O1 O3_3.656 -DFIX 2.40016 0.00205 O2 O3 -DFIX 2.92349 0.00193 O2 O3_4.554 -DFIX 3.01166 0.00157 O3 O3_5.557 -DFIX 2.99105 0.00137 O3 O3_7.545 -DFIX 2.40543 0.00137 O3 O3_7 +DFIX 3.41825 0.00000 Pb S_4.554 +DFIX 2.61464 0.00000 Pb O1_2.455 +DFIX 3.26650 0.00000 Pb O1_3.646 +DFIX 2.62014 0.00000 Pb O2 +DFIX 3.00486 0.00000 Pb O2_4.554 +DFIX 2.91214 0.00000 Pb O3_1.554 +DFIX 2.73017 0.00000 Pb O3_3.556 +DFIX 2.65564 0.00000 Pb O3_4.554 +DFIX 1.46761 0.00000 S O1_1.455 +DFIX 3.28732 0.00000 S O1_2.456 +DFIX 3.33327 0.00000 S O1_3.646 +DFIX 1.46385 0.00000 S O2 +DFIX 1.48873 0.00000 S O3 +DFIX 3.38606 0.00000 O1 O1_3.746 +DFIX 2.44869 0.00000 O1 O2_1.655 +DFIX 3.10000 0.00000 O1 O2_2.556 +DFIX 2.99425 0.00000 O1 O2_3.646 +DFIX 2.40756 0.00000 O1 O3_1.655 +DFIX 3.09542 0.00000 O1 O3_2.556 +DFIX 3.18559 0.00000 O1 O3_3.656 +DFIX 2.40021 0.00000 O2 O3 +DFIX 2.92345 0.00000 O2 O3_4.554 +DFIX 3.01167 0.00000 O3 O3_5.557 +DFIX 2.99105 0.00000 O3 O3_7.545 +DFIX 2.40543 0.00000 O3 O3_7.555 => Total number of possible angle restraints: 0 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.bac b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.bac new file mode 100644 index 000000000..578d72798 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.bac @@ -0,0 +1,292 @@ + 10.143570 0.050000 155.593567 Background of: pbso4 + 210 210 210 210 210 210 210 210 210 210 + 210 210 210 210 210 210 210 210 210 210 + 210 210 210 210 209 209 209 209 209 209 + 208 208 208 208 208 208 207 207 207 207 + 207 207 206 206 206 206 206 206 205 205 + 205 205 205 205 204 204 204 204 204 203 + 203 203 203 203 203 202 202 202 202 202 + 202 201 201 201 201 201 201 200 200 200 + 200 200 200 199 199 199 199 199 199 198 + 198 198 198 198 198 197 197 197 197 197 + 197 197 197 197 197 197 197 197 197 197 + 197 197 197 197 197 197 197 197 197 197 + 197 197 197 197 197 197 197 197 197 197 + 197 197 197 197 197 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 195 195 195 195 195 + 195 195 195 195 195 195 195 195 195 195 + 195 195 195 195 195 195 195 195 195 195 + 195 195 195 195 195 194 194 194 194 194 + 194 194 194 194 194 194 194 194 194 194 + 194 194 194 194 194 194 194 194 194 194 + 194 194 194 194 193 193 193 193 193 193 + 193 193 193 193 193 193 193 193 193 193 + 193 193 193 193 193 193 193 193 193 193 + 193 193 193 193 192 192 192 192 192 192 + 192 192 192 192 192 192 192 192 192 192 + 192 192 192 192 192 192 192 192 192 192 + 192 192 192 192 191 191 191 191 191 191 + 191 191 191 191 191 191 191 191 191 191 + 191 191 191 191 191 191 191 191 191 191 + 191 191 191 191 190 190 190 190 190 190 + 190 190 190 190 190 190 190 190 190 190 + 190 190 190 190 190 190 190 190 190 190 + 190 190 190 190 190 190 190 190 190 190 + 190 190 190 190 190 190 190 190 190 190 + 191 191 191 191 191 191 191 191 191 191 + 191 191 191 191 191 191 191 191 191 191 + 191 191 192 192 192 192 192 192 192 192 + 192 192 192 192 192 192 192 192 192 192 + 192 192 192 193 193 193 193 193 193 193 + 193 193 193 193 193 193 193 193 193 193 + 193 193 193 193 193 194 194 194 194 194 + 194 194 194 194 194 194 194 194 194 194 + 194 194 194 194 194 194 194 195 195 195 + 195 195 195 195 195 195 195 195 195 195 + 195 195 195 195 195 195 195 195 195 196 + 196 196 196 196 196 196 196 196 196 196 + 196 196 196 196 196 196 196 196 196 196 + 196 197 197 197 197 197 197 197 197 197 + 197 197 197 197 197 197 197 197 197 197 + 197 197 198 198 198 198 198 198 198 198 + 198 198 198 198 198 198 198 198 198 198 + 198 198 198 198 199 199 199 199 199 199 + 199 199 199 199 199 199 199 199 199 199 + 199 199 199 199 199 199 200 200 200 200 + 200 200 200 200 200 200 200 200 200 200 + 200 200 200 200 200 200 200 200 201 201 + 201 201 201 201 201 201 201 201 201 201 + 201 201 201 201 201 201 201 201 201 202 + 202 202 202 202 202 202 202 202 202 202 + 202 202 202 202 202 202 202 202 202 202 + 202 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 208 208 208 208 208 208 208 208 208 208 + 208 208 208 208 208 208 208 208 208 208 + 208 208 208 208 208 208 208 208 208 208 + 208 208 208 208 208 208 208 208 208 208 + 208 208 208 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 202 202 202 202 202 202 202 + 202 202 202 202 202 202 202 202 202 202 + 202 202 202 202 202 202 202 202 202 202 + 202 202 202 202 202 202 202 202 202 202 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 203 203 203 203 203 203 203 + 203 203 203 204 204 204 204 204 204 204 + 204 204 204 204 204 204 204 204 204 204 + 204 204 204 204 204 205 205 205 205 205 + 205 205 205 205 205 205 205 205 205 205 + 205 205 205 205 205 205 205 205 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 206 206 206 206 206 206 206 206 206 + 206 207 207 207 207 207 207 207 207 207 + 207 207 207 207 207 207 207 207 207 207 + 207 207 207 207 208 208 208 208 208 208 + 208 208 208 208 208 208 208 208 208 208 + 208 208 208 208 208 208 209 209 209 209 + 209 209 209 209 209 209 209 209 209 209 + 209 209 209 209 209 209 209 209 209 210 + 210 210 210 210 210 210 210 210 210 210 + 210 210 210 210 210 210 210 210 210 210 + 210 210 211 211 211 211 211 211 211 211 + 211 211 211 211 211 211 211 211 211 211 + 211 211 211 211 211 212 212 212 212 212 + 212 212 212 212 212 212 212 212 212 212 + 212 212 212 212 212 212 212 213 213 213 + 213 213 213 213 213 213 213 213 213 213 + 213 213 213 213 213 213 213 213 213 213 + 214 214 214 214 214 214 214 214 214 214 + 214 214 214 214 214 214 214 214 214 214 + 214 214 214 215 215 215 215 215 215 215 + 215 215 215 215 215 215 215 215 215 215 + 215 215 215 215 215 215 216 216 216 216 + 216 216 216 216 216 216 216 216 216 216 + 216 216 216 216 216 216 216 216 216 217 + 217 217 217 217 217 217 217 217 217 217 + 217 217 217 217 217 217 217 217 217 217 + 217 218 218 218 218 218 218 218 218 218 + 218 218 218 218 218 218 218 218 218 218 + 218 218 218 218 219 219 219 219 219 219 + 219 219 219 219 219 219 219 219 219 219 + 219 219 219 219 219 219 219 220 220 220 + 220 220 220 220 220 220 220 220 220 220 + 220 220 220 220 220 220 220 220 220 220 + 221 221 221 221 221 221 221 221 221 221 + 221 221 221 221 221 221 221 221 221 221 + 221 221 222 222 222 222 222 222 222 222 + 222 222 222 222 222 222 222 222 222 222 + 222 222 222 222 222 223 223 223 223 223 + 223 223 223 223 223 223 223 223 223 223 + 223 223 223 223 223 223 223 223 224 224 + 224 224 224 224 224 224 224 224 224 224 + 224 224 224 224 224 224 224 224 224 224 + 224 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 226 226 226 226 226 226 226 + 226 226 226 226 226 226 226 226 226 226 + 226 226 226 226 226 226 227 227 227 227 + 227 227 227 227 227 227 227 227 227 227 + 227 227 227 227 227 227 227 227 227 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 229 229 229 229 229 229 229 229 + 229 229 229 229 229 229 229 229 229 229 + 229 229 229 229 230 230 230 230 230 230 + 230 230 230 230 230 230 230 230 230 230 + 230 230 230 230 230 230 230 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 233 233 233 233 233 233 233 + 233 233 233 233 233 233 233 233 233 233 + 233 233 233 233 233 234 234 234 234 234 + 234 234 234 234 234 234 234 234 234 234 + 234 234 234 234 234 234 234 234 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 236 236 236 236 236 236 236 236 236 + 236 236 236 236 236 236 236 236 236 236 + 236 236 236 236 237 237 237 237 237 237 + 237 237 237 237 237 237 237 237 237 237 + 237 237 237 237 237 237 238 238 238 238 + 238 238 238 238 238 238 238 238 238 238 + 238 238 238 238 238 238 238 238 238 239 + 239 239 239 239 239 239 239 239 239 239 + 239 239 239 239 239 239 239 239 239 239 + 239 239 240 240 240 240 240 240 240 240 + 240 240 240 240 240 240 240 240 240 240 + 240 240 240 240 240 241 241 241 241 241 + 241 241 241 241 241 241 241 241 241 241 + 241 241 241 241 241 241 241 242 242 242 + 242 242 242 242 242 242 242 242 242 242 + 242 242 242 242 242 242 242 242 242 242 + 243 243 243 243 243 243 243 243 243 243 + 243 243 243 243 243 243 243 243 243 243 + 243 243 243 244 244 244 244 244 244 244 + 244 244 244 244 244 244 244 244 244 244 + 244 244 244 244 244 244 245 245 245 245 + 245 245 245 245 245 245 245 245 245 245 + 245 245 245 245 245 245 245 245 245 246 + 246 246 246 246 246 246 246 246 246 246 + 246 246 246 246 246 246 246 246 246 246 + 246 246 246 246 246 246 246 245 245 245 + 245 245 245 245 245 245 245 245 245 245 + 245 245 245 245 245 245 245 245 245 245 + 245 245 245 245 245 245 245 245 244 244 + 244 244 244 244 244 244 244 244 244 244 + 244 244 244 244 244 244 244 244 244 244 + 244 244 244 244 244 244 244 244 244 243 + 243 243 243 243 243 243 243 243 243 243 + 243 243 243 243 243 243 243 243 243 243 + 243 243 243 243 243 243 243 243 243 243 + 242 242 242 242 242 242 242 242 242 242 + 242 242 242 242 242 242 242 242 242 242 + 242 242 242 242 242 242 242 242 242 242 + 242 241 241 241 241 241 241 241 241 241 + 241 241 241 241 241 241 241 241 241 241 + 241 241 241 241 241 241 241 241 241 241 + 241 241 240 240 240 240 240 240 240 240 + 240 240 240 240 240 240 240 240 240 240 + 240 240 240 240 240 240 240 240 240 240 + 240 240 240 239 239 239 239 239 239 239 + 239 239 239 239 239 239 239 239 239 239 + 239 239 239 239 239 239 239 239 239 239 + 239 239 239 239 238 238 238 238 238 238 + 238 238 238 238 238 238 238 238 238 238 + 238 238 238 238 238 238 238 238 238 238 + 238 238 238 238 238 237 237 237 237 237 + 237 237 237 237 237 237 237 237 237 237 + 237 237 237 237 237 237 237 237 237 237 + 237 237 237 237 237 237 236 236 236 236 + 236 236 236 236 236 236 236 236 236 236 + 236 236 236 236 236 236 236 236 236 236 + 236 236 236 236 236 236 236 235 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 235 235 235 235 235 235 235 235 235 + 235 235 235 235 235 235 235 235 234 234 + 234 234 234 234 234 234 234 234 234 234 + 234 234 234 234 234 234 234 234 234 234 + 234 234 234 234 234 234 234 234 234 233 + 233 233 233 233 233 233 233 233 233 233 + 233 233 233 233 233 233 233 233 233 233 + 233 233 233 233 233 233 233 233 233 233 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 232 232 232 232 232 232 232 + 232 232 232 232 232 232 232 232 232 232 + 232 231 231 231 231 231 231 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 231 231 231 231 231 231 231 231 231 231 + 231 231 230 230 230 230 230 230 230 230 + 230 230 230 230 230 230 230 230 230 230 + 230 230 230 230 230 230 230 230 230 230 + 230 230 230 229 229 229 229 229 229 229 + 229 229 229 229 229 229 229 229 229 229 + 229 229 229 229 229 229 229 229 229 229 + 229 229 229 229 228 228 228 228 228 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 228 228 228 228 228 228 228 228 + 228 228 228 228 228 227 227 227 227 227 + 227 227 227 227 227 227 227 227 227 227 + 227 227 227 227 227 227 227 227 227 227 + 227 227 227 227 227 227 226 226 226 226 + 226 226 226 226 226 226 226 226 226 226 + 226 226 226 226 226 226 226 226 226 226 + 226 226 226 226 226 226 226 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 + 225 225 225 225 225 225 225 225 225 225 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.out b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.out index 3fff538b0..33f81e6e1 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.out +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 22:35:37.957 + Date: 09/06/2026 Time: 12:49:24.047 => PCR file code: pbso4 - => DAT file code: pbso4.dat -> Relative contribution: 1.0000 + => DAT file code: pbso4 -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -38,6 +38,7 @@ ==> INPUT/OUTPUT OPTIONS: => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac => Generate file *.PRF for plot => Output Integrated Intensities => Generate new input file *.PCR @@ -54,19 +55,19 @@ => Number of cycles: 500 => Relaxation factors ==> for coordinates: 0.20 => for anisotropic temperature factors: 0.20 - => for halfwidth/strain/size parameters: 0.20 + => for halfwidth/strain/size/further parameters: 0.20 => for lattice constants and propagation vectors: 0.20 => EPS-value for convergence: 0.1 => Background ==> Position Intensity - 11.00 210.06 261.00 - 15.00 196.60 271.00 - 20.00 196.31 281.00 - 30.00 189.61 291.00 - 50.00 207.99 301.00 - 70.00 202.08 311.00 - 120.00 246.02 321.00 - 153.00 224.82 331.00 + 11.00 210.06 0.00 + 15.00 196.60 0.00 + 20.00 196.31 0.00 + 30.00 189.61 0.00 + 50.00 207.98 0.00 + 70.00 202.09 0.00 + 120.00 246.03 0.00 + 153.00 224.74 0.00 @@ -75,13 +76,13 @@ 0.0000 10.0000 155.4500 180.0000 - => Number of Least-Squares parameters varied: 33 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -0.1435 81.0000 + => Zero-point: -0.1436 0.0000 => Perpendicular Displacement parameter and code: 0.00 0.00 => Parallel Displacement parameter and code: 0.00 0.00 @@ -98,7 +99,7 @@ 2Thmin: 10.000000 2Thmax: 155.449997 Step: 0.050000 No. of points: 2910 -------------------------------------------------------------------------------- => Phase No. 1 - PbSO4 VARY xyz b BKG blue + PbSO4 -------------------------------------------------------------------------------- =>-------> Pattern# 1 => Crystal Structure Refinement @@ -171,21 +172,21 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Pb PB 0.18754 0.25000 0.16709 1.37920 0.50000 0 0 1 4 - Codes: 171.00000 0.00000 181.00000 41.00000 0.00000 - S S 0.06532 0.25000 0.68401 0.36000 0.50000 0 0 2 4 - Codes: 191.00000 0.00000 201.00000 51.00000 0.00000 - O1 O 0.90822 0.25000 0.59542 2.03540 0.50000 0 0 3 4 - Codes: 211.00000 0.00000 221.00000 61.00000 0.00000 - O2 O 0.19390 0.25000 0.54359 1.50300 0.50000 0 0 3 4 - Codes: 231.00000 0.00000 241.00000 71.00000 0.00000 - O3 O 0.08114 0.02713 0.80863 1.34201 1.00000 0 0 3 8 - Codes: 251.00000 161.00000 31.00000 21.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + Pb PB 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + S S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 2 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O1 O 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 3 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O2 O 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 4 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + O3 O 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 3 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 1.0000 + The given occupation factors have been obtained mutiplying m/M by 0.5000 -> Atom: PB , Chemical element: PB Atomic Mass: 207.2000 -> Atom: S , Chemical element: S Atomic Mass: 32.0600 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 @@ -201,10 +202,10 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 1.46726 + => Overall scale factor: 1.46790 => ETA (p-Voigt) OR M (Pearson VII): 0.0000 => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.13954 -0.41404 0.38829 + => Halfwidth U,V,W: 0.13949 -0.41407 0.38820 => X and Y parameters: 0.0000 0.0864 => Direct cell parameters: 8.4780 5.3965 6.9577 90.0000 90.0000 90.0000 => Preferred orientation parameters: 0.0000 0.0000 @@ -217,12 +218,12 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Overall scale factor: 11.000 + => Overall scale factor: 0.000 => ETA (p-Voigt) OR M (Pearson VII): 0.000 => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 121.000 131.000 141.000 - => X and Y parameters: 0.000 151.000 - => Direct cell parameters: 91.000 101.000 111.000 0.000 0.000 0.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 + => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 => Preferred orientation parameters: 0.000 0.000 => Asymmetry parameters : 0.000 0.000 0.000 0.000 => Strain parameters : 0.000 0.000 0.000 @@ -237,13 +238,13 @@ a = 8.4780 b = 5.3965 c = 6.9577 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 318.3249 + Direct Cell Volume = 318.3247 => Reciprocal cell parameters: a*= 0.117952 b*= 0.185306 c*= 0.143725 alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.00314144 + Reciprocal Cell Volume = 0.00314145 => Direct and Reciprocal Metric Tensors: @@ -278,44 +279,6 @@ PB 0.9405 S 0.2847 O 0.5803 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 1.4672559 - -> Parameter number 2 -> Symbolic Name: Biso_O3_ph1 1.3420100 - -> Parameter number 3 -> Symbolic Name: Z_O3_ph1 0.80862999 - -> Parameter number 4 -> Symbolic Name: Biso_Pb_ph1 1.3792000 - -> Parameter number 5 -> Symbolic Name: Biso_S_ph1 0.36000001 - -> Parameter number 6 -> Symbolic Name: Biso_O1_ph1 2.0353999 - -> Parameter number 7 -> Symbolic Name: Biso_O2_ph1 1.5030000 - -> Parameter number 8 -> Symbolic Name: Zero_pat1 -0.14353999 - -> Parameter number 9 -> Symbolic Name: Cell_A_ph1_pat1 8.4779949 - -> Parameter number 10 -> Symbolic Name: Cell_B_ph1_pat1 5.3964829 - -> Parameter number 11 -> Symbolic Name: Cell_C_ph1_pat1 6.9577150 - -> Parameter number 12 -> Symbolic Name: U-Cagl_ph1_pat1 0.13954000 - -> Parameter number 13 -> Symbolic Name: V-Cagl_ph1_pat1 -0.41404000 - -> Parameter number 14 -> Symbolic Name: W-Cagl_ph1_pat1 0.38828999 - -> Parameter number 15 -> Symbolic Name: Y-cos_ph1_pat1 0.86393997E-01 - -> Parameter number 16 -> Symbolic Name: Y_O3_ph1 0.27130000E-01 - -> Parameter number 17 -> Symbolic Name: X_Pb_ph1 0.18753999 - -> Parameter number 18 -> Symbolic Name: Z_Pb_ph1 0.16709000 - -> Parameter number 19 -> Symbolic Name: X_S_ph1 0.65320000E-01 - -> Parameter number 20 -> Symbolic Name: Z_S_ph1 0.68401003 - -> Parameter number 21 -> Symbolic Name: X_O1_ph1 0.90821999 - -> Parameter number 22 -> Symbolic Name: Z_O1_ph1 0.59542000 - -> Parameter number 23 -> Symbolic Name: X_O2_ph1 0.19390000 - -> Parameter number 24 -> Symbolic Name: Z_O2_ph1 0.54359001 - -> Parameter number 25 -> Symbolic Name: X_O3_ph1 0.81139997E-01 - -> Parameter number 26 -> Symbolic Name: Bck_0_pat1 210.05980 - -> Parameter number 27 -> Symbolic Name: Bck_1_pat1 196.59711 - -> Parameter number 28 -> Symbolic Name: Bck_2_pat1 196.31281 - -> Parameter number 29 -> Symbolic Name: Bck_3_pat1 189.61490 - -> Parameter number 30 -> Symbolic Name: Bck_4_pat1 207.98520 - -> Parameter number 31 -> Symbolic Name: Bck_5_pat1 202.07660 - -> Parameter number 32 -> Symbolic Name: Bck_6_pat1 246.01840 - -> Parameter number 33 -> Symbolic Name: Bck_7_pat1 224.81520 => Optimizations for routine tasks applied: @@ -323,42 +286,42 @@ - Standard deviations have to be multiplied by: 2.8394 + Standard deviations have to be multiplied by: 2.8388 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - => CYCLE No.: 6 + => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: PbSO4 VARY xyz b BKG blue - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: PbSO4 + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pb 0.18754 0.00000 0.00010 0.25000 0.00000 0.00000 0.16709 0.00000 0.00016 1.38041 0.00000 0.02603 0.50000 0.00000 0.00000 - S 0.06532 0.00000 0.00032 0.25000 0.00000 0.00000 0.68401 0.00000 0.00042 0.36153 0.00000 0.04684 0.50000 0.00000 0.00000 - O1 0.90822 0.00000 0.00022 0.25000 0.00000 0.00000 0.59542 0.00000 0.00022 2.03647 0.00000 0.03772 0.50000 0.00000 0.00000 - O2 0.19390 0.00000 0.00021 0.25000 0.00000 0.00000 0.54359 0.00000 0.00026 1.50403 0.00000 0.03545 0.50000 0.00000 0.00000 - O3 0.08114 0.00000 0.00013 0.02713 0.00000 0.00018 0.80863 0.00000 0.00016 1.34335 0.00000 0.02593 1.00000 0.00000 0.00000 + Pb 0.18754 0.00000 0.00000 0.25000 0.00000 0.00000 0.16709 0.00000 0.00000 1.38058 0.00000 0.00000 0.50000 0.00000 0.00000 + S 0.06532 0.00000 0.00000 0.25000 0.00000 0.00000 0.68401 0.00000 0.00000 0.36192 0.00000 0.00000 0.50000 0.00000 0.00000 + O1 0.90822 0.00000 0.00000 0.25000 0.00000 0.00000 0.59542 0.00000 0.00000 2.03661 0.00000 0.00000 0.50000 0.00000 0.00000 + O2 0.19390 0.00000 0.00000 0.25000 0.00000 0.00000 0.54359 0.00000 0.00000 1.50417 0.00000 0.00000 0.50000 0.00000 0.00000 + O3 0.08114 0.00000 0.00000 0.02713 0.00000 0.00000 0.80863 0.00000 0.00000 1.34347 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor: 1.467791200 0.000000000 0.005736221 + => Overall scale factor: 1.467900038 0.000000000 0.000000000 => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 => Overall tem. factor: 0.000000 0.000000 0.000000 => Halfwidth parameters: - 0.139504 0.000000 0.003249 - -0.414070 0.000000 0.007258 - 0.388228 0.000000 0.004487 + 0.139488 0.000000 0.000000 + -0.414074 0.000000 0.000000 + 0.388200 0.000000 0.000000 => Cell parameters: - 8.477994 0.000000 0.000050 - 5.396484 0.000000 0.000033 - 6.957715 0.000000 0.000046 + 8.477992 0.000000 0.000000 + 5.396482 0.000000 0.000000 + 6.957715 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -372,7 +335,7 @@ 0.000000 0.000000 0.000000 => X and Y parameters: 0.000000 0.000000 0.000000 - 0.086387 0.000000 0.002276 + 0.086383 0.000000 0.000000 => Strain parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -387,325 +350,283 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.1436 0.0000 0.0010 - => Background Parameters (linear interpolation) ==> - 210.060 0.00000 4.07474 - 196.597 0.00000 2.94261 - 196.313 0.00000 1.88602 - 189.613 0.00000 1.29473 - 207.980 0.00000 1.26351 - 202.087 0.00000 0.676857 - 246.028 0.00000 1.28011 - 224.762 0.00000 1.96222 + => Zero-point: -0.1436 0.0000 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 3.46 4.24 Chi2: 4.77 DW-Stat.: 0.3065 Patt#: 1 - => Expected : 1.94 1.9077 - => Deviance : 0.232E+04 Dev*: 0.8078 + => R-Factors: 3.47 4.24 Chi2: 4.72 DW-Stat.: 0.3065 Patt#: 1 + => Expected : 1.95 1.8848 + => Deviance : 0.233E+04 Dev*: 0.7989 => GoF-index: 2.2 Sqrt(Residual/N) - => N-P+C: 2876 + => N-P+C: 2909 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3789E+05 0.1093E+07 0.1091E+07 0.7642E+07 0.1372E+05 0.1898E+16 + 0.3789E+05 0.1093E+07 0.1091E+07 0.7642E+07 0.1372E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 8.18 7.90 3.62 4.771 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 8.18 7.90 3.64 4.717 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.4630E+06 0.2198E+07 - => N-sigma of the GoF: 142.996 + => N-sigma of the GoF: 141.756 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 3.46 4.24 Chi2: 4.77 DW-Stat.: 0.3065 Patt#: - => Expected : 1.94 1.9077 - => Deviance : 0.232E+04 Dev*: 0.8078 + => R-Factors: 3.47 4.24 Chi2: 4.72 DW-Stat.: 0.3065 Patt#: + => Expected : 1.95 1.8848 + => Deviance : 0.233E+04 Dev*: 0.7989 => GoF-index: 2.2 Sqrt(Residual/N) - => N-P+C: 2876 + => N-P+C: 2909 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3789E+05 0.1093E+07 0.1091E+07 0.7642E+07 0.1372E+05 0.1898E+16 + 0.3789E+05 0.1093E+07 0.1091E+07 0.7642E+07 0.1372E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 8.18 7.90 3.62 4.771 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 8.18 7.90 3.64 4.717 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.4630E+06 0.2198E+07 - => N-sigma of the GoF: 142.996 + => N-sigma of the GoF: 141.756 - => Global user-weigthed Chi2 (Bragg contrib.): 4.77 + => Global user-weigthed Chi2 (Bragg contrib.): 4.72 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: PbSO4 V - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: PbSO4 + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 1 1 1 0 1 4 0.611142 20.477 35.0 35.0 5.494 0.563912 0.087786 0.186703 5.378385 64.326416 - 2 1 0 1 1 4 0.595781 25.911 11.9 15.0 1.619 0.548055 0.088644 0.193049 4.264199 40.830738 - 3 1 2 0 0 2 0.595337 26.068 2.1 2.6 0.344 0.547595 0.088672 0.193244 4.238997 20.181143 - 4 1 1 1 1 8 0.586835 29.068 35.5 41.3 1.913 0.538764 0.089244 0.197095 3.809475 65.614441 - 5 1 2 0 1 4 0.582414 30.625 79.5 82.6 1.811 0.534155 0.089567 0.199196 3.620052 29.733202 - 6 1 0 0 2 2 0.578787 31.901 209.6 219.2 2.265 0.530367 0.089847 0.200970 3.478857 13.772346 - 7 1 2 1 0 4 0.574713 33.331 450.8 458.4 2.835 0.526103 0.090176 0.203019 3.333530 25.383968 - 8 1 1 0 2 4 0.571207 34.560 104.4 100.8 1.609 0.522426 0.090471 0.204831 3.218436 23.738964 - 9 1 2 1 1 8 0.563984 37.084 681.4 672.7 3.113 0.514829 0.091118 0.208710 3.006294 41.721245 - 10 1 1 1 2 8 0.554251 40.468 676.3 653.7 2.809 0.504545 0.092070 0.214260 2.764173 35.640034 - 11 1 0 2 0 2 0.551266 41.502 299.9 270.2 1.597 0.501378 0.092380 0.216040 2.698242 8.518710 - 12 1 2 0 2 4 0.550843 41.648 106.3 93.1 0.672 0.500930 0.092425 0.216295 2.689192 16.931532 - 13 1 3 0 1 4 0.547417 42.831 3.7 1.8 0.337 0.497290 0.092794 0.218390 2.618268 16.114338 - 14 1 1 2 1 8 0.536134 46.706 424.2 410.9 1.951 0.485248 0.094096 0.225652 2.411756 27.728693 - 15 1 2 1 2 8 0.535842 46.805 129.6 122.6 0.599 0.484935 0.094131 0.225847 2.406899 27.627548 - 16 1 3 1 1 8 0.532674 47.887 143.2 140.0 1.403 0.481539 0.094522 0.227994 2.355648 26.573198 - 17 1 2 2 0 4 0.527437 49.668 398.2 392.7 1.878 0.475910 0.095190 0.231647 2.276233 12.493602 - 18 1 1 0 3 4 0.524691 50.599 265.1 269.9 1.491 0.472952 0.095553 0.233616 2.237044 12.113043 - 19 1 3 0 2 4 0.521502 51.677 567.9 600.4 1.990 0.469509 0.095984 0.235949 2.193474 11.698350 - 20 1 2 2 1 8 0.519211 52.450 949.4 963.7 2.463 0.467032 0.096300 0.237657 2.163402 22.834642 - 21 1 0 2 2 4 0.516744 53.280 154.0 158.9 0.710 0.464361 0.096648 0.239526 2.132100 11.129327 - 22 1 0 1 3 4 0.516639 53.315 139.4 143.5 0.643 0.464247 0.096663 0.239606 2.130792 11.117397 - 23 1 4 0 0 2 0.515727 53.622 76.0 75.0 0.544 0.463257 0.096793 0.240307 2.119499 5.507354 - 24 1 1 2 2 8 0.511387 55.077 602.2 614.3 1.341 0.458543 0.097426 0.243696 2.067715 21.103241 - 25 1 1 1 3 8 0.511284 55.112 686.0 697.7 1.508 0.458431 0.097441 0.243778 2.066522 21.082209 - 26 1 2 0 3 4 0.508472 56.051 109.7 110.8 0.294 0.455370 0.097863 0.246030 2.034623 10.262437 - 27 1 3 1 2 8 0.508239 56.129 426.2 430.0 1.043 0.455116 0.097899 0.246219 2.032029 20.479979 - 28 1 4 0 1 4 0.507831 56.265 565.8 565.4 1.450 0.454671 0.097961 0.246550 2.027512 10.200986 - 29 1 4 1 0 4 0.502704 57.971 397.1 429.0 1.926 0.449071 0.098758 0.250788 1.972795 9.736408 - 30 1 2 2 2 8 0.495816 60.252 38.3 44.8 0.596 0.441514 0.099879 0.256723 1.904738 18.358515 - 31 1 2 1 3 8 0.495717 60.285 17.3 20.1 0.253 0.441406 0.099896 0.256811 1.903805 18.343573 - 32 1 4 1 1 8 0.495097 60.489 29.4 33.6 0.532 0.440724 0.100000 0.257359 1.897975 18.250347 - 33 1 3 2 1 8 0.493051 61.164 1.5 1.9 0.186 0.438470 0.100346 0.259186 1.879032 17.949793 - 34 1 4 0 2 4 0.485134 63.764 19.3 17.2 0.586 0.429720 0.101736 0.266505 1.810026 8.443156 - 35 1 3 0 3 4 0.483036 64.450 243.1 249.3 1.632 0.427391 0.102118 0.268513 1.792795 8.314294 - 36 1 0 3 1 4 0.476483 66.587 53.0 52.6 0.760 0.420092 0.103351 0.274981 1.741565 7.940653 - 37 1 0 0 4 2 0.476199 66.680 19.8 19.7 0.264 0.419775 0.103406 0.275268 1.739429 3.962693 - 38 1 1 2 3 8 0.473868 67.438 156.2 152.8 1.016 0.417168 0.103860 0.277648 1.722146 15.605629 - 39 1 4 1 2 8 0.473033 67.709 70.9 72.2 0.563 0.416234 0.104025 0.278509 1.716070 15.520242 - 40 1 1 3 1 8 0.471626 68.166 0.0 0.0 0.000 0.414656 0.104305 0.279973 1.705943 15.378864 - 41 1 1 0 4 4 0.471345 68.257 0.2 0.2 0.002 0.414340 0.104361 0.280267 1.703935 7.675486 - 42 1 3 2 2 8 0.471077 68.344 0.0 0.0 0.000 0.414040 0.104415 0.280548 1.702030 15.324549 - 43 1 3 1 3 8 0.470983 68.375 79.8 73.2 1.028 0.413934 0.104433 0.280647 1.701364 15.315331 - 44 1 4 2 0 4 0.465973 69.999 5.4 5.8 0.495 0.408298 0.105459 0.286006 1.666765 7.421550 - 45 1 2 3 0 4 0.464345 70.526 10.5 11.3 0.684 0.406460 0.105801 0.287791 1.655903 7.348883 - 46 1 5 0 1 4 0.463048 70.945 0.2 0.3 0.037 0.404995 0.106076 0.289228 1.647385 7.292402 - 47 1 1 1 4 8 0.459535 72.081 0.8 1.0 0.052 0.401014 0.106836 0.293190 1.624862 14.290355 - 48 1 2 2 3 8 0.459482 72.098 4.9 5.8 0.285 0.400955 0.106848 0.293250 1.624531 14.286075 - 49 1 4 2 1 8 0.458904 72.285 9.5 10.6 0.359 0.400298 0.106975 0.293911 1.620904 14.239269 - 50 1 2 3 1 8 0.457294 72.805 63.6 61.4 1.006 0.398468 0.107332 0.295770 1.610909 14.111116 - 51 1 2 0 4 4 0.457019 72.894 0.0 0.0 0.000 0.398156 0.107393 0.296090 1.609218 7.044783 - 52 1 5 1 1 8 0.451398 74.710 0.2 0.2 0.003 0.391737 0.108679 0.302777 1.575605 13.668817 - 53 1 1 3 2 8 0.450467 75.010 462.0 449.0 1.706 0.390671 0.108897 0.303911 1.570215 13.602732 - 54 1 4 0 3 4 0.449484 75.328 228.0 240.4 1.082 0.389544 0.109130 0.305119 1.564569 6.766972 - 55 1 2 1 4 8 0.445484 76.622 9.7 10.3 0.481 0.384940 0.110096 0.310130 1.542114 13.264670 - 56 1 5 0 2 4 0.442185 77.690 59.6 58.0 1.001 0.381127 0.110918 0.314385 1.524193 6.527451 - 57 1 4 2 2 8 0.438186 78.988 36.4 33.3 0.522 0.376481 0.111946 0.319696 1.503147 12.814581 - 58 1 4 1 3 8 0.438098 79.017 12.6 11.5 0.169 0.376378 0.111969 0.319816 1.502689 12.809420 - 59 1 2 3 2 8 0.436634 79.493 0.0 0.0 0.000 0.374671 0.112355 0.321806 1.495165 12.725197 - 60 1 3 2 3 8 0.436255 79.617 386.0 373.7 1.618 0.374229 0.112456 0.322325 1.493235 12.703728 + 1 1 1 0 1 4 0.611105 20.477 35.0 35.0 5.494 0.563878 0.087781 0.186704 5.378385 64.326416 + 2 1 0 1 1 4 0.595742 25.911 11.9 15.0 1.618 0.548019 0.088639 0.193051 4.264198 40.830727 + 3 1 2 0 0 2 0.595299 26.068 2.1 2.6 0.344 0.547559 0.088667 0.193245 4.238997 20.181131 + 4 1 1 1 1 8 0.586796 29.068 35.5 41.3 1.913 0.538727 0.089239 0.197098 3.809474 65.614418 + 5 1 2 0 1 4 0.582374 30.625 79.5 82.6 1.811 0.534118 0.089563 0.199198 3.620051 29.733200 + 6 1 0 0 2 2 0.578747 31.901 209.6 219.2 2.265 0.530329 0.089842 0.200972 3.478858 13.772349 + 7 1 2 1 0 4 0.574672 33.331 450.9 458.4 2.835 0.526065 0.090171 0.203022 3.333529 25.383963 + 8 1 1 0 2 4 0.571166 34.560 104.4 100.8 1.609 0.522387 0.090466 0.204834 3.218436 23.738964 + 9 1 2 1 1 8 0.563941 37.084 681.4 672.7 3.113 0.514789 0.091113 0.208714 3.006294 41.721226 + 10 1 1 1 2 8 0.554207 40.468 676.3 653.7 2.809 0.504503 0.092064 0.214265 2.764172 35.640034 + 11 1 0 2 0 2 0.551221 41.502 300.0 270.2 1.597 0.501336 0.092375 0.216045 2.698241 8.518709 + 12 1 2 0 2 4 0.550798 41.648 106.3 93.1 0.672 0.500888 0.092420 0.216300 2.689192 16.931532 + 13 1 3 0 1 4 0.547372 42.831 3.7 1.8 0.337 0.497247 0.092789 0.218395 2.618268 16.114332 + 14 1 1 2 1 8 0.536087 46.706 424.3 410.9 1.951 0.485203 0.094091 0.225659 2.411755 27.728693 + 15 1 2 1 2 8 0.535794 46.805 129.6 122.6 0.599 0.484890 0.094126 0.225854 2.406899 27.627548 + 16 1 3 1 1 8 0.532626 47.887 143.2 140.0 1.403 0.481494 0.094516 0.228001 2.355647 26.573181 + 17 1 2 2 0 4 0.527388 49.668 398.2 392.7 1.878 0.475864 0.095185 0.231656 2.276232 12.493596 + 18 1 1 0 3 4 0.524641 50.599 265.2 269.9 1.491 0.472905 0.095547 0.233625 2.237044 12.113046 + 19 1 3 0 2 4 0.521451 51.677 568.0 600.4 1.990 0.469461 0.095978 0.235959 2.193474 11.698345 + 20 1 2 2 1 8 0.519160 52.450 949.5 963.6 2.463 0.466984 0.096295 0.237667 2.163402 22.834639 + 21 1 0 2 2 4 0.516693 53.280 154.0 158.9 0.710 0.464312 0.096642 0.239536 2.132099 11.129325 + 22 1 0 1 3 4 0.516588 53.315 139.5 143.5 0.643 0.464198 0.096657 0.239616 2.130792 11.117400 + 23 1 4 0 0 2 0.515675 53.622 76.0 75.0 0.544 0.463208 0.096788 0.240317 2.119498 5.507351 + 24 1 1 2 2 8 0.511334 55.077 602.2 614.3 1.341 0.458494 0.097421 0.243707 2.067715 21.103239 + 25 1 1 1 3 8 0.511231 55.112 686.0 697.6 1.508 0.458381 0.097436 0.243789 2.066522 21.082212 + 26 1 2 0 3 4 0.508419 56.051 109.7 110.8 0.294 0.455320 0.097858 0.246041 2.034623 10.262437 + 27 1 3 1 2 8 0.508186 56.129 426.2 430.0 1.043 0.455065 0.097893 0.246230 2.032028 20.479971 + 28 1 4 0 1 4 0.507777 56.265 565.8 565.4 1.450 0.454620 0.097956 0.246561 2.027512 10.200981 + 29 1 4 1 0 4 0.502650 57.971 397.1 429.0 1.926 0.449019 0.098753 0.250800 1.972794 9.736405 + 30 1 2 2 2 8 0.495759 60.252 38.3 44.8 0.596 0.441461 0.099874 0.256738 1.904737 18.358511 + 31 1 2 1 3 8 0.495660 60.285 17.3 20.1 0.253 0.441352 0.099890 0.256825 1.903805 18.343573 + 32 1 4 1 1 8 0.495040 60.489 29.4 33.6 0.532 0.440670 0.099994 0.257373 1.897975 18.250340 + 33 1 3 2 1 8 0.492993 61.164 1.5 1.9 0.186 0.438416 0.100340 0.259201 1.879032 17.949785 + 34 1 4 0 2 4 0.485075 63.764 19.3 17.2 0.586 0.429663 0.101730 0.266522 1.810026 8.443156 + 35 1 3 0 3 4 0.482976 64.450 243.1 249.2 1.632 0.427334 0.102112 0.268531 1.792795 8.314294 + 36 1 0 3 1 4 0.476421 66.588 53.0 52.6 0.760 0.420033 0.103345 0.275001 1.741564 7.940649 + 37 1 0 0 4 2 0.476137 66.680 19.8 19.7 0.264 0.419716 0.103400 0.275288 1.739429 3.962694 + 38 1 1 2 3 8 0.473804 67.438 156.2 152.7 1.016 0.417107 0.103855 0.277668 1.722146 15.605629 + 39 1 4 1 2 8 0.472970 67.709 70.9 72.2 0.563 0.416173 0.104019 0.278529 1.716070 15.520238 + 40 1 1 3 1 8 0.471562 68.166 0.0 0.0 0.000 0.414595 0.104299 0.279994 1.705943 15.378855 + 41 1 1 0 4 4 0.471281 68.257 0.2 0.2 0.002 0.414279 0.104355 0.280288 1.703935 7.675487 + 42 1 3 2 2 8 0.471012 68.344 0.0 0.0 0.000 0.413978 0.104409 0.280570 1.702030 15.324547 + 43 1 3 1 3 8 0.470919 68.375 79.8 73.2 1.028 0.413873 0.104428 0.280668 1.701364 15.315331 + 44 1 4 2 0 4 0.465907 69.999 5.4 5.8 0.495 0.408235 0.105453 0.286029 1.666765 7.421549 + 45 1 2 3 0 4 0.464278 70.526 10.5 11.3 0.684 0.406396 0.105795 0.287815 1.655902 7.348880 + 46 1 5 0 1 4 0.462981 70.945 0.2 0.3 0.037 0.404931 0.106070 0.289252 1.647385 7.292398 + 47 1 1 1 4 8 0.459466 72.081 0.8 1.0 0.052 0.400949 0.106830 0.293215 1.624862 14.290354 + 48 1 2 2 3 8 0.459414 72.098 4.9 5.8 0.285 0.400889 0.106842 0.293275 1.624531 14.286075 + 49 1 4 2 1 8 0.458836 72.285 9.5 10.6 0.359 0.400233 0.106969 0.293937 1.620904 14.239264 + 50 1 2 3 1 8 0.457225 72.805 63.6 61.4 1.006 0.398402 0.107326 0.295797 1.610908 14.111112 + 51 1 2 0 4 4 0.456950 72.894 0.0 0.0 0.000 0.398089 0.107387 0.296116 1.609218 7.044783 + 52 1 5 1 1 8 0.451326 74.710 0.2 0.2 0.003 0.391669 0.108673 0.302805 1.575605 13.668811 + 53 1 1 3 2 8 0.450395 75.010 462.0 449.0 1.706 0.390602 0.108891 0.303940 1.570214 13.602729 + 54 1 4 0 3 4 0.449412 75.328 228.0 240.4 1.082 0.389474 0.109124 0.305148 1.564569 6.766971 + 55 1 2 1 4 8 0.445410 76.622 9.7 10.3 0.481 0.384869 0.110090 0.310162 1.542114 13.264671 + 56 1 5 0 2 4 0.442109 77.690 59.6 58.0 1.001 0.381054 0.110912 0.314418 1.524193 6.527448 + 57 1 4 2 2 8 0.438109 78.988 36.4 33.3 0.522 0.376406 0.111940 0.319732 1.503147 12.814577 + 58 1 4 1 3 8 0.438020 79.017 12.6 11.5 0.169 0.376303 0.111963 0.319852 1.502688 12.809418 + 59 1 2 3 2 8 0.436555 79.493 0.0 0.0 0.000 0.374595 0.112349 0.321843 1.495165 12.725194 + 60 1 3 2 3 8 0.436177 79.617 386.0 373.7 1.618 0.374153 0.112450 0.322362 1.493235 12.703728 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 61 1 3 3 1 8 0.434157 80.301 8.9 8.7 0.136 0.371773 0.113021 0.325231 1.482635 12.586897 - 62 1 3 0 4 4 0.433893 80.387 34.1 33.0 0.567 0.371464 0.113092 0.325600 1.481316 6.286244 - 63 1 5 1 2 8 0.430957 81.348 66.0 65.8 0.773 0.368013 0.113903 0.329764 1.466810 12.415845 - 64 1 0 2 4 4 0.429963 81.674 55.9 56.7 0.719 0.366841 0.114183 0.331198 1.461975 6.182207 - 65 1 1 2 4 8 0.425505 83.144 264.6 255.5 1.542 0.361560 0.115473 0.337789 1.440711 12.142982 - 66 1 3 1 4 8 0.422875 84.018 5.0 5.1 0.171 0.358424 0.116262 0.341807 1.428477 12.019242 - 67 1 0 3 3 4 0.421333 84.532 120.1 110.1 1.032 0.356576 0.116736 0.344210 1.421400 5.974460 - 68 1 6 0 0 2 0.419481 85.153 45.4 45.9 0.595 0.354352 0.117315 0.347142 1.412999 2.966673 - 69 1 5 2 1 8 0.417932 85.675 97.5 96.4 0.681 0.352483 0.117810 0.349638 1.406041 11.799630 - 70 1 1 3 3 8 0.416988 85.995 167.0 161.3 0.980 0.351342 0.118115 0.351177 1.401834 11.759552 - 71 1 3 3 2 8 0.414517 86.836 187.9 181.5 1.209 0.348340 0.118932 0.355281 1.390920 11.657269 - 72 1 6 0 1 4 0.413101 87.321 0.5 0.6 0.013 0.346612 0.119412 0.357681 1.384732 5.800197 - 73 1 2 2 4 8 0.412492 87.531 2.2 2.2 0.060 0.345868 0.119621 0.358724 1.382086 11.576321 - 74 1 1 0 5 4 0.410428 88.246 158.8 154.7 0.594 0.343333 0.120343 0.362313 1.373169 5.748170 - 75 1 4 3 0 4 0.410034 88.383 403.5 404.6 1.203 0.342847 0.120483 0.363009 1.371474 5.740670 - 76 1 5 0 3 4 0.409409 88.601 38.6 40.0 0.131 0.342076 0.120707 0.364117 1.368795 5.728881 - 77 1 6 1 0 4 0.408970 88.755 220.0 230.8 0.980 0.341534 0.120865 0.364900 1.366919 5.720675 - 78 1 4 2 3 8 0.405810 89.873 39.7 36.4 0.327 0.337607 0.122035 0.370662 1.353491 11.326310 - 79 1 0 4 0 2 0.404775 90.244 484.5 460.3 1.426 0.336311 0.122431 0.372600 1.349121 2.822454 - 80 1 2 3 3 8 0.404427 90.369 0.5 0.5 0.002 0.335874 0.122566 0.373257 1.347655 11.277679 - 81 1 0 1 5 4 0.404382 90.385 137.0 133.8 0.440 0.335818 0.122584 0.373342 1.347466 5.638060 - 82 1 4 3 1 8 0.403934 90.547 0.3 0.3 0.001 0.335255 0.122758 0.374192 1.345582 11.260615 - 83 1 4 0 4 4 0.403700 90.632 5.8 5.9 0.027 0.334960 0.122850 0.374639 1.344596 5.626267 - 84 1 6 1 1 8 0.402909 90.919 256.6 274.4 1.296 0.333964 0.123162 0.376156 1.341279 11.225537 - 85 1 1 1 5 8 0.400396 91.843 0.2 0.2 0.005 0.330776 0.124184 0.381090 1.330763 11.141850 - 86 1 5 2 2 8 0.399518 92.170 3.2 4.1 0.046 0.329654 0.124552 0.382856 1.327096 11.113372 - 87 1 5 1 3 8 0.399443 92.198 59.0 76.2 0.819 0.329558 0.124584 0.383009 1.326780 11.110940 - 88 1 2 0 5 4 0.398328 92.618 20.2 26.6 0.501 0.328126 0.125061 0.385286 1.322127 5.537695 - 89 1 6 0 2 4 0.395216 93.815 50.9 49.4 0.671 0.324090 0.126450 0.391856 1.309134 5.489715 - 90 1 1 4 1 8 0.395083 93.867 7.8 7.5 0.095 0.323917 0.126511 0.392143 1.308580 10.975451 - 91 1 4 1 4 8 0.394158 94.232 39.3 37.4 0.448 0.322704 0.126944 0.394166 1.304707 10.947899 - 92 1 3 2 4 8 0.392682 94.823 484.4 486.8 1.823 0.320753 0.127655 0.397464 1.298505 10.904756 - 93 1 2 4 0 4 0.389637 96.083 2.9 2.8 0.026 0.316667 0.129209 0.404573 1.285582 5.409466 - 94 1 2 1 5 8 0.389302 96.226 202.4 203.6 1.342 0.316213 0.129388 0.405381 1.284149 10.809772 - 95 1 4 3 2 8 0.387396 97.055 0.0 0.0 0.000 0.313597 0.130444 0.410108 1.275904 10.758473 - 96 1 6 1 2 8 0.386559 97.430 0.0 0.0 0.000 0.312433 0.130929 0.412255 1.272234 10.736444 - 97 1 3 3 3 8 0.386014 97.677 252.0 259.3 1.498 0.311671 0.131252 0.413677 1.269825 10.722264 - 98 1 2 4 1 8 0.384752 98.264 6.3 8.0 0.216 0.309887 0.132027 0.417053 1.264183 10.689940 - 99 1 0 4 2 4 0.383365 98.933 39.0 43.4 0.709 0.307893 0.132927 0.420916 1.257847 5.327585 - 100 1 6 2 0 4 0.382065 99.589 134.7 134.2 1.063 0.305987 0.133824 0.424704 1.251749 5.311650 - 101 1 3 0 5 4 0.381368 99.953 18.2 17.8 0.289 0.304948 0.134329 0.426811 1.248402 5.303249 - 102 1 1 4 2 8 0.380518 100.412 50.5 46.6 0.755 0.303662 0.134974 0.429468 1.244227 10.586245 - 103 1 1 3 4 8 0.379111 101.213 65.7 69.3 0.901 0.301479 0.136120 0.434102 1.237051 10.553345 - 104 1 6 2 1 8 0.378163 101.790 9.4 10.2 0.303 0.299961 0.136962 0.437432 1.231970 10.531567 - 105 1 1 2 5 8 0.376737 102.736 59.6 59.0 0.435 0.297582 0.138371 0.442861 1.223806 10.499360 - 106 1 5 2 3 8 0.376232 103.100 835.1 848.0 2.332 0.296701 0.138925 0.444945 1.220706 10.488073 - 107 1 3 1 5 8 0.375549 103.627 80.7 84.4 0.621 0.295470 0.139736 0.447938 1.216281 10.472893 - 108 1 5 3 1 8 0.375345 103.793 6.2 6.2 0.067 0.295091 0.139994 0.448880 1.214895 10.468372 - 109 1 5 0 4 4 0.375240 103.881 17.4 17.0 0.247 0.294894 0.140130 0.449374 1.214169 5.233026 - 110 1 6 0 3 4 0.374245 104.793 12.6 12.5 0.243 0.292922 0.141575 0.454490 1.206684 5.221978 - 111 1 2 4 2 8 0.374148 104.893 32.9 33.2 0.550 0.292717 0.141735 0.455044 1.205878 10.441783 - 112 1 4 2 4 8 0.373867 105.194 18.3 18.9 0.480 0.292108 0.142221 0.456712 1.203450 10.435494 - 113 1 2 3 4 8 0.373439 105.709 2.2 3.1 0.171 0.291112 0.143063 0.459539 1.199342 10.425735 - 114 1 3 4 1 8 0.373432 105.717 1.0 1.3 0.074 0.291096 0.143077 0.459584 1.199275 10.425585 - 115 1 7 0 1 4 0.372915 106.491 2.4 2.6 0.178 0.289709 0.144368 0.463768 1.193199 5.206647 - 116 1 2 2 5 8 0.372558 107.262 147.5 153.2 1.227 0.288469 0.145684 0.467847 1.187260 10.403848 - 117 1 5 1 4 8 0.372450 107.618 54.6 60.0 0.645 0.287946 0.146301 0.469695 1.184557 10.400434 - 118 1 4 3 3 8 0.372357 108.156 21.3 19.1 0.368 0.287220 0.147248 0.472447 1.180512 10.396399 - 119 1 6 2 2 8 0.372344 108.518 118.3 119.0 1.230 0.286776 0.147894 0.474263 1.177824 10.394459 - 120 1 6 1 3 8 0.372345 108.548 1.0 1.0 0.011 0.286741 0.147947 0.474412 1.177603 10.394325 + 61 1 3 3 1 8 0.434077 80.301 8.9 8.7 0.136 0.371696 0.113015 0.325270 1.482635 12.586893 + 62 1 3 0 4 4 0.433813 80.387 34.1 33.0 0.567 0.371387 0.113086 0.325638 1.481316 6.286244 + 63 1 5 1 2 8 0.430875 81.348 66.0 65.8 0.773 0.367934 0.113897 0.329805 1.466809 12.415841 + 64 1 0 2 4 4 0.429881 81.674 55.9 56.7 0.719 0.366762 0.114177 0.331239 1.461975 6.182207 + 65 1 1 2 4 8 0.425421 83.144 264.6 255.5 1.542 0.361478 0.115466 0.337833 1.440711 12.142985 + 66 1 3 1 4 8 0.422789 84.018 5.0 5.1 0.171 0.358340 0.116256 0.341853 1.428477 12.019242 + 67 1 0 3 3 4 0.421246 84.532 120.1 110.1 1.032 0.356492 0.116729 0.344258 1.421399 5.974460 + 68 1 6 0 0 2 0.419393 85.153 45.4 45.9 0.595 0.354266 0.117309 0.347191 1.412999 2.966673 + 69 1 5 2 1 8 0.417843 85.675 97.5 96.4 0.681 0.352397 0.117803 0.349688 1.406041 11.799627 + 70 1 1 3 3 8 0.416899 85.995 167.0 161.3 0.980 0.351255 0.118109 0.351228 1.401834 11.759551 + 71 1 3 3 2 8 0.414425 86.836 187.9 181.5 1.209 0.348251 0.118926 0.355335 1.390920 11.657266 + 72 1 6 0 1 4 0.413008 87.321 0.5 0.6 0.013 0.346523 0.119406 0.357736 1.384732 5.800196 + 73 1 2 2 4 8 0.412400 87.531 2.1 2.2 0.060 0.345778 0.119615 0.358779 1.382086 11.576322 + 74 1 1 0 5 4 0.410334 88.246 158.8 154.7 0.594 0.343242 0.120336 0.362370 1.373169 5.748171 + 75 1 4 3 0 4 0.409939 88.383 403.5 404.6 1.203 0.342756 0.120476 0.363066 1.371474 5.740669 + 76 1 5 0 3 4 0.409314 88.602 38.6 39.9 0.131 0.341984 0.120700 0.364175 1.368795 5.728880 + 77 1 6 1 0 4 0.408875 88.755 220.0 230.8 0.980 0.341442 0.120858 0.364959 1.366918 5.720675 + 78 1 4 2 3 8 0.405713 89.873 39.7 36.4 0.327 0.337512 0.122029 0.370724 1.353491 11.326309 + 79 1 0 4 0 2 0.404676 90.244 484.5 460.3 1.426 0.336215 0.122425 0.372663 1.349120 2.822454 + 80 1 2 3 3 8 0.404328 90.369 0.5 0.5 0.002 0.335778 0.122559 0.373320 1.347655 11.277678 + 81 1 0 1 5 4 0.404283 90.385 137.0 133.8 0.440 0.335722 0.122577 0.373405 1.347466 5.638061 + 82 1 4 3 1 8 0.403835 90.547 0.3 0.3 0.001 0.335158 0.122751 0.374256 1.345582 11.260612 + 83 1 4 0 4 4 0.403600 90.632 5.8 5.9 0.027 0.334863 0.122843 0.374704 1.344596 5.626267 + 84 1 6 1 1 8 0.402809 90.919 256.6 274.4 1.296 0.333867 0.123155 0.376221 1.341279 11.225535 + 85 1 1 1 5 8 0.400294 91.843 0.2 0.2 0.005 0.330677 0.124177 0.381158 1.330763 11.141851 + 86 1 5 2 2 8 0.399415 92.170 3.2 4.1 0.046 0.329554 0.124545 0.382925 1.327095 11.113370 + 87 1 5 1 3 8 0.399340 92.198 59.0 76.2 0.819 0.329457 0.124577 0.383078 1.326780 11.110940 + 88 1 2 0 5 4 0.398224 92.618 20.2 26.6 0.501 0.328025 0.125054 0.385357 1.322128 5.537695 + 89 1 6 0 2 4 0.395109 93.815 50.9 49.4 0.671 0.323986 0.126443 0.391931 1.309134 5.489714 + 90 1 1 4 1 8 0.394976 93.867 7.8 7.5 0.095 0.323812 0.126504 0.392218 1.308580 10.975451 + 91 1 4 1 4 8 0.394051 94.232 39.3 37.4 0.449 0.322598 0.126937 0.394243 1.304707 10.947897 + 92 1 3 2 4 8 0.392573 94.823 484.4 486.8 1.823 0.320646 0.127648 0.397543 1.298505 10.904756 + 93 1 2 4 0 4 0.389524 96.084 2.9 2.8 0.026 0.316556 0.129202 0.404658 1.285581 5.409463 + 94 1 2 1 5 8 0.389189 96.226 202.4 203.6 1.342 0.316101 0.129381 0.405466 1.284149 10.809772 + 95 1 4 3 2 8 0.387281 97.055 0.0 0.0 0.000 0.313484 0.130436 0.410197 1.275904 10.758471 + 96 1 6 1 2 8 0.386442 97.430 0.0 0.0 0.000 0.312319 0.130921 0.412345 1.272233 10.736443 + 97 1 3 3 3 8 0.385897 97.677 252.0 259.3 1.497 0.311555 0.131245 0.413769 1.269825 10.722264 + 98 1 2 4 1 8 0.384633 98.264 6.3 8.0 0.216 0.309770 0.132020 0.417147 1.264183 10.689939 + 99 1 0 4 2 4 0.383244 98.934 39.0 43.4 0.709 0.307774 0.132920 0.421013 1.257846 5.327584 + 100 1 6 2 0 4 0.381942 99.589 134.7 134.1 1.063 0.305866 0.133816 0.424804 1.251749 5.311650 + 101 1 3 0 5 4 0.381245 99.953 18.2 17.8 0.289 0.304826 0.134322 0.426913 1.248402 5.303249 + 102 1 1 4 2 8 0.380393 100.412 50.5 46.6 0.755 0.303538 0.134967 0.429572 1.244227 10.586244 + 103 1 1 3 4 8 0.378983 101.213 65.7 69.3 0.901 0.301353 0.136113 0.434210 1.237051 10.553344 + 104 1 6 2 1 8 0.378033 101.790 9.4 10.2 0.303 0.299833 0.136955 0.437543 1.231970 10.531567 + 105 1 1 2 5 8 0.376605 102.736 59.6 59.0 0.435 0.297451 0.138364 0.442977 1.223806 10.499361 + 106 1 5 2 3 8 0.376099 103.100 835.2 847.9 2.332 0.296569 0.138918 0.445062 1.220706 10.488071 + 107 1 3 1 5 8 0.375414 103.627 80.7 84.4 0.621 0.295336 0.139728 0.448058 1.216281 10.472896 + 108 1 5 3 1 8 0.375209 103.793 6.2 6.2 0.067 0.294957 0.139986 0.449001 1.214895 10.468372 + 109 1 5 0 4 4 0.375104 103.881 17.4 17.0 0.247 0.294759 0.140123 0.449495 1.214169 5.233025 + 110 1 6 0 3 4 0.374106 104.793 12.6 12.5 0.243 0.292784 0.141567 0.454616 1.206684 5.221978 + 111 1 2 4 2 8 0.374008 104.893 32.9 33.2 0.550 0.292579 0.141727 0.455170 1.205877 10.441784 + 112 1 4 2 4 8 0.373727 105.194 18.3 18.9 0.480 0.291969 0.142214 0.456840 1.203449 10.435494 + 113 1 2 3 4 8 0.373297 105.709 2.2 3.1 0.171 0.290970 0.143056 0.459669 1.199342 10.425734 + 114 1 3 4 1 8 0.373290 105.717 1.0 1.3 0.074 0.290955 0.143069 0.459715 1.199275 10.425586 + 115 1 7 0 1 4 0.372770 106.491 2.4 2.6 0.178 0.289565 0.144360 0.463902 1.193199 5.206647 + 116 1 2 2 5 8 0.372411 107.262 147.5 153.2 1.227 0.288322 0.145676 0.467985 1.187260 10.403848 + 117 1 5 1 4 8 0.372302 107.618 54.6 60.0 0.645 0.287798 0.146293 0.469835 1.184557 10.400434 + 118 1 4 3 3 8 0.372207 108.156 21.3 19.1 0.368 0.287070 0.147240 0.472590 1.180512 10.396399 + 119 1 6 2 2 8 0.372193 108.518 118.3 119.0 1.230 0.286625 0.147885 0.474409 1.177824 10.394457 + 120 1 6 1 3 8 0.372193 108.548 1.0 1.0 0.011 0.286590 0.147939 0.474557 1.177603 10.394324 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 121 1 7 1 1 8 0.372895 110.281 22.4 22.5 0.287 0.285170 0.151143 0.482689 1.165060 10.393866 - 122 1 4 0 5 4 0.373067 110.539 251.1 261.7 1.519 0.285018 0.151633 0.483855 1.163240 5.197510 - 123 1 5 3 2 8 0.373104 110.591 2.9 3.0 0.018 0.284990 0.151732 0.484087 1.162876 10.395290 - 124 1 0 0 6 2 0.373486 111.057 72.1 70.7 0.777 0.284782 0.152630 0.486139 1.159619 2.599575 - 125 1 1 4 3 8 0.374133 111.685 93.7 92.6 1.010 0.284623 0.153861 0.488802 1.155288 10.404009 - 126 1 3 4 2 8 0.375349 112.592 242.7 231.8 1.459 0.284654 0.155681 0.492420 1.149156 10.415616 - 127 1 1 0 6 4 0.375403 112.627 6.2 5.9 0.038 0.284661 0.155752 0.492554 1.148921 5.208073 - 128 1 7 0 2 4 0.376729 113.400 219.0 235.9 1.502 0.284957 0.157347 0.495402 1.143807 5.214671 - 129 1 3 3 4 8 0.376819 113.447 2.2 2.4 0.016 0.284983 0.157447 0.495570 1.143495 10.430251 - 130 1 4 4 0 4 0.378564 114.277 33.7 29.1 0.774 0.285600 0.159208 0.498362 1.138117 5.223954 - 131 1 4 1 5 8 0.378926 114.432 0.8 0.7 0.026 0.285749 0.159542 0.498855 1.137122 10.451592 - 132 1 3 2 5 8 0.380570 115.081 46.6 43.6 0.990 0.286494 0.160960 0.500804 1.133009 10.468307 - 133 1 2 4 3 8 0.384835 116.475 52.7 55.1 0.435 0.288783 0.164110 0.504375 1.124394 10.511477 - 134 1 1 1 6 8 0.385211 116.583 0.7 0.7 0.004 0.289003 0.164361 0.504616 1.123736 10.515256 - 135 1 4 4 1 8 0.385529 116.673 330.7 330.3 1.750 0.289190 0.164571 0.504813 1.123189 10.518456 - 136 1 7 1 2 8 0.388179 117.381 120.0 128.6 1.199 0.290810 0.166239 0.506221 1.118949 10.544974 - 137 1 2 0 6 4 0.388465 117.453 5.0 5.3 0.057 0.290991 0.166411 0.506351 1.118522 5.273910 - 138 1 6 3 0 4 0.393961 118.712 155.5 151.3 1.420 0.294613 0.169486 0.508211 1.111177 5.301045 - 139 1 5 2 4 8 0.397404 119.404 89.0 93.6 1.126 0.297003 0.171235 0.508898 1.107233 10.635646 - 140 1 6 2 3 8 0.403047 120.424 33.2 34.9 0.392 0.301065 0.173891 0.509465 1.101548 10.689971 - 141 1 0 3 5 4 0.404015 120.587 142.4 143.8 1.272 0.301777 0.174325 0.509506 1.100651 5.349609 - 142 1 6 3 1 8 0.407870 121.209 33.5 33.4 0.418 0.304649 0.176001 0.509536 1.097272 10.735838 - 143 1 6 0 4 4 0.408511 121.308 0.4 0.4 0.004 0.305131 0.176272 0.509523 1.096737 5.370949 - 144 1 2 1 6 8 0.410348 121.587 261.1 271.6 1.694 0.306521 0.177038 0.509457 1.095243 10.759207 - 145 1 1 3 5 8 0.415273 122.295 15.1 15.4 0.132 0.310297 0.179022 0.509111 1.091491 10.805336 - 146 1 7 2 1 8 0.415590 122.339 119.5 122.2 0.992 0.310543 0.179146 0.509081 1.091261 10.808295 - 147 1 5 3 3 8 0.418380 122.717 137.2 140.3 1.296 0.312712 0.180226 0.508783 1.089291 10.834231 - 148 1 4 4 2 8 0.430462 124.207 10.7 8.8 0.395 0.322289 0.184637 0.506907 1.081701 10.945265 - 149 1 3 4 3 8 0.437218 124.957 226.8 201.4 1.563 0.327746 0.186952 0.505550 1.077989 11.006577 - 150 1 4 3 4 8 0.439168 125.164 22.8 21.0 0.166 0.329333 0.187604 0.505128 1.076976 11.024189 - 151 1 5 0 5 4 0.441736 125.431 62.7 62.8 0.587 0.331430 0.188452 0.504553 1.075677 5.523663 - 152 1 6 1 4 8 0.443585 125.620 8.2 8.4 0.078 0.332944 0.189056 0.504128 1.074766 11.063946 - 153 1 7 0 3 4 0.446071 125.869 95.4 96.4 0.861 0.334985 0.189859 0.503541 1.073570 5.543126 - 154 1 3 0 6 4 0.447685 126.028 45.3 44.1 0.502 0.336314 0.190376 0.503153 1.072812 5.550351 - 155 1 4 2 5 8 0.458134 127.007 247.1 263.5 1.791 0.344975 0.193633 0.500509 1.068202 11.193792 - 156 1 0 5 1 4 0.462181 127.366 42.2 38.9 0.304 0.348353 0.194858 0.499436 1.066541 5.614830 - 157 1 0 4 4 4 0.463408 127.473 19.0 16.6 0.138 0.349380 0.195227 0.499106 1.066050 5.620257 - 158 1 0 2 6 4 0.465064 127.616 0.4 0.3 0.003 0.350767 0.195721 0.498659 1.065396 5.627572 - 159 1 2 3 5 8 0.465242 127.631 143.3 116.5 1.174 0.350916 0.195774 0.498611 1.065326 11.256721 - 160 1 8 0 0 2 0.480455 128.871 238.1 252.2 1.781 0.363741 0.200191 0.494378 1.059749 2.847625 - 161 1 6 3 2 8 0.484162 129.156 0.0 0.0 0.000 0.366885 0.201238 0.493323 1.058493 11.422943 - 162 1 1 5 1 8 0.485041 129.223 8.7 8.9 0.064 0.367633 0.201485 0.493071 1.058200 11.430642 - 163 1 1 4 4 8 0.486496 129.332 4.3 4.3 0.031 0.368869 0.201892 0.492655 1.057721 11.443351 - 164 1 1 2 6 8 0.488458 129.479 201.4 200.0 1.449 0.370537 0.202439 0.492093 1.057082 11.460477 - 165 1 5 1 5 8 0.495305 129.978 30.6 29.8 0.302 0.376375 0.204327 0.490120 1.054924 11.520177 - 166 1 7 2 2 8 0.501386 130.406 177.6 179.8 1.168 0.381575 0.205979 0.488361 1.053095 11.573078 - 167 1 7 1 3 8 0.501922 130.444 122.0 122.3 0.814 0.382034 0.206123 0.488206 1.052937 11.577735 - 168 1 3 1 6 8 0.504382 130.613 23.6 22.2 0.214 0.384142 0.206785 0.487494 1.052221 11.599100 - 169 1 8 0 1 4 0.521039 131.707 35.0 33.2 0.583 0.398467 0.211182 0.482676 1.047667 5.871720 - 170 1 2 5 0 4 0.527888 132.134 184.9 172.3 1.969 0.404380 0.212953 0.480706 1.045927 5.901322 - 171 1 5 4 1 8 0.536782 132.671 1.3 1.2 0.061 0.412075 0.215225 0.478166 1.043771 11.879409 - 172 1 8 1 0 4 0.554002 133.657 0.8 0.9 0.081 0.427023 0.219544 0.473318 1.039888 6.013901 - 173 1 2 5 1 8 0.581795 135.124 227.8 226.4 2.014 0.451256 0.226331 0.465744 1.034306 12.266895 - 174 1 2 4 4 8 0.584196 135.244 0.0 0.0 0.000 0.453355 0.226909 0.465105 1.033858 12.287539 - 175 1 2 2 6 8 0.587436 135.405 140.3 126.9 1.292 0.456188 0.227686 0.464248 1.033261 12.315386 - 176 1 8 1 1 8 0.615347 136.727 6.4 8.0 0.243 0.480642 0.234292 0.457071 1.028464 12.555320 - 177 1 3 3 5 8 0.633678 137.538 331.1 336.9 2.547 0.496743 0.238556 0.452561 1.025609 12.712981 - 178 1 1 5 2 8 0.649620 138.212 43.3 41.5 0.486 0.510767 0.242225 0.448771 1.023291 12.850187 - 179 1 4 4 3 8 0.660976 138.675 245.4 243.3 2.623 0.520766 0.244818 0.446146 1.021723 12.947978 - 180 1 4 0 6 4 0.695716 140.013 0.1 0.2 0.012 0.551402 0.252660 0.438483 1.017312 6.623796 + 121 1 7 1 1 8 0.372738 110.281 22.4 22.6 0.287 0.285013 0.151135 0.482843 1.165060 10.393866 + 122 1 4 0 5 4 0.372909 110.539 251.1 261.7 1.519 0.284860 0.151625 0.484010 1.163240 5.197510 + 123 1 5 3 2 8 0.372946 110.591 2.9 3.0 0.018 0.284832 0.151724 0.484242 1.162876 10.395290 + 124 1 0 0 6 2 0.373326 111.057 72.1 70.7 0.777 0.284622 0.152621 0.486296 1.159619 2.599574 + 125 1 1 4 3 8 0.373972 111.685 93.8 92.6 1.010 0.284460 0.153853 0.488962 1.155288 10.404009 + 126 1 3 4 2 8 0.375184 112.592 242.7 231.8 1.459 0.284488 0.155672 0.492583 1.149155 10.415617 + 127 1 1 0 6 4 0.375238 112.627 6.2 5.9 0.038 0.284496 0.155744 0.492718 1.148922 5.208072 + 128 1 7 0 2 4 0.376561 113.400 219.0 235.9 1.502 0.284789 0.157339 0.495568 1.143807 5.214671 + 129 1 3 3 4 8 0.376652 113.447 2.2 2.4 0.016 0.284815 0.157438 0.495737 1.143495 10.430250 + 130 1 4 4 0 4 0.378394 114.277 33.7 29.1 0.774 0.285429 0.159199 0.498532 1.138116 5.223955 + 131 1 4 1 5 8 0.378756 114.432 0.8 0.7 0.026 0.285578 0.159534 0.499025 1.137122 10.451592 + 132 1 3 2 5 8 0.380398 115.081 46.6 43.6 0.990 0.286321 0.160951 0.500976 1.133009 10.468307 + 133 1 2 4 3 8 0.384659 116.475 52.7 55.1 0.435 0.288606 0.164101 0.504551 1.124393 10.511478 + 134 1 1 1 6 8 0.385034 116.583 0.7 0.7 0.004 0.288825 0.164352 0.504792 1.123736 10.515256 + 135 1 4 4 1 8 0.385352 116.674 330.7 330.3 1.750 0.289012 0.164562 0.504989 1.123189 10.518456 + 136 1 7 1 2 8 0.388000 117.381 120.0 128.6 1.199 0.290631 0.166230 0.506398 1.118949 10.544974 + 137 1 2 0 6 4 0.388286 117.453 5.0 5.3 0.057 0.290810 0.166402 0.506527 1.118522 5.273910 + 138 1 6 3 0 4 0.393779 118.712 155.5 151.3 1.420 0.294430 0.169477 0.508390 1.111176 5.301046 + 139 1 5 2 4 8 0.397221 119.404 89.0 93.6 1.125 0.296818 0.171226 0.509077 1.107233 10.635646 + 140 1 6 2 3 8 0.402861 120.424 33.2 34.9 0.392 0.300878 0.173882 0.509643 1.101547 10.689973 + 141 1 0 3 5 4 0.403829 120.587 142.4 143.8 1.272 0.301590 0.174316 0.509684 1.100651 5.349609 + 142 1 6 3 1 8 0.407683 121.209 33.5 33.5 0.418 0.304460 0.175992 0.509714 1.097271 10.735840 + 143 1 6 0 4 4 0.408324 121.308 0.4 0.4 0.004 0.304942 0.176263 0.509700 1.096737 5.370949 + 144 1 2 1 6 8 0.410159 121.587 261.0 271.6 1.693 0.306331 0.177028 0.509634 1.095243 10.759205 + 145 1 1 3 5 8 0.415083 122.295 15.1 15.4 0.132 0.310107 0.179012 0.509287 1.091491 10.805335 + 146 1 7 2 1 8 0.415401 122.339 119.5 122.2 0.992 0.310352 0.179137 0.509257 1.091261 10.808297 + 147 1 5 3 3 8 0.418191 122.717 137.2 140.3 1.296 0.312521 0.180217 0.508958 1.089290 10.834235 + 148 1 4 4 2 8 0.430271 124.207 10.7 8.8 0.395 0.322096 0.184627 0.507078 1.081701 10.945268 + 149 1 3 4 3 8 0.437026 124.957 226.8 201.4 1.563 0.327553 0.186942 0.505719 1.077989 11.006580 + 150 1 4 3 4 8 0.438975 125.164 22.8 21.0 0.166 0.329139 0.187594 0.505295 1.076976 11.024191 + 151 1 5 0 5 4 0.441543 125.431 62.7 62.8 0.587 0.331235 0.188442 0.504720 1.075677 5.523664 + 152 1 6 1 4 8 0.443392 125.620 8.2 8.4 0.078 0.332749 0.189046 0.504294 1.074766 11.063948 + 153 1 7 0 3 4 0.445878 125.869 95.4 96.3 0.861 0.334791 0.189849 0.503706 1.073570 5.543127 + 154 1 3 0 6 4 0.447491 126.028 45.3 44.1 0.502 0.336119 0.190365 0.503317 1.072812 5.550350 + 155 1 4 2 5 8 0.457939 127.007 247.0 263.5 1.791 0.344779 0.193622 0.500669 1.068202 11.193795 + 156 1 0 5 1 4 0.461987 127.366 42.2 38.9 0.304 0.348158 0.194848 0.499594 1.066541 5.614833 + 157 1 0 4 4 4 0.463213 127.473 19.0 16.6 0.138 0.349184 0.195216 0.499264 1.066050 5.620259 + 158 1 0 2 6 4 0.464868 127.616 0.4 0.3 0.003 0.350570 0.195710 0.498817 1.065396 5.627571 + 159 1 2 3 5 8 0.465047 127.631 143.3 116.5 1.174 0.350721 0.195763 0.498768 1.065326 11.256723 + 160 1 8 0 0 2 0.480260 128.871 238.1 252.2 1.781 0.363545 0.200180 0.494529 1.059749 2.847626 + 161 1 6 3 2 8 0.483966 129.156 0.0 0.0 0.000 0.366689 0.201227 0.493472 1.058493 11.422949 + 162 1 1 5 1 8 0.484846 129.223 8.7 8.9 0.064 0.367437 0.201474 0.493220 1.058200 11.430644 + 163 1 1 4 4 8 0.486300 129.332 4.3 4.3 0.031 0.368673 0.201881 0.492804 1.057720 11.443353 + 164 1 1 2 6 8 0.488261 129.479 201.4 200.0 1.449 0.370341 0.202427 0.492241 1.057082 11.460474 + 165 1 5 1 5 8 0.495108 129.978 30.6 29.8 0.303 0.376178 0.204315 0.490266 1.054924 11.520179 + 166 1 7 2 2 8 0.501190 130.406 177.6 179.8 1.168 0.381379 0.205968 0.488504 1.053094 11.573084 + 167 1 7 1 3 8 0.501726 130.444 122.0 122.3 0.814 0.381838 0.206112 0.488349 1.052937 11.577743 + 168 1 3 1 6 8 0.504184 130.613 23.6 22.2 0.214 0.383945 0.206773 0.487636 1.052221 11.599097 + 169 1 8 0 1 4 0.520843 131.708 35.1 33.2 0.583 0.398271 0.211171 0.482811 1.047666 5.871724 + 170 1 2 5 0 4 0.527693 132.134 184.8 172.3 1.969 0.404185 0.212942 0.480839 1.045927 5.901327 + 171 1 5 4 1 8 0.536586 132.671 1.3 1.2 0.061 0.411880 0.215213 0.478295 1.043770 11.879417 + 172 1 8 1 0 4 0.553806 133.657 0.8 0.9 0.081 0.426828 0.219532 0.473442 1.039887 6.013906 + 173 1 2 5 1 8 0.581599 135.124 227.8 226.4 2.014 0.451061 0.226319 0.465859 1.034305 12.266905 + 174 1 2 4 4 8 0.584000 135.244 0.0 0.0 0.000 0.453160 0.226896 0.465220 1.033857 12.287541 + 175 1 2 2 6 8 0.587238 135.405 140.3 127.0 1.291 0.455991 0.227673 0.464362 1.033261 12.315381 + 176 1 8 1 1 8 0.615151 136.727 6.5 8.0 0.244 0.480448 0.234279 0.457177 1.028464 12.555335 + 177 1 3 3 5 8 0.633481 137.538 331.1 336.9 2.546 0.496548 0.238543 0.452663 1.025609 12.712981 + 178 1 1 5 2 8 0.649425 138.212 43.3 41.5 0.486 0.510574 0.242212 0.448869 1.023290 12.850200 + 179 1 4 4 3 8 0.660780 138.675 245.4 243.3 2.623 0.520572 0.244805 0.446241 1.021723 12.947987 + 180 1 4 0 6 4 0.695517 140.013 0.1 0.2 0.012 0.551207 0.252646 0.438572 1.017312 6.623794 No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 181 1 6 2 4 8 0.706787 140.417 13.0 18.1 0.785 0.561177 0.255134 0.436155 1.016014 13.343230 - 182 1 8 0 2 4 0.727091 141.133 46.4 52.8 1.648 0.579117 0.259645 0.432022 1.013756 6.759423 - 183 1 5 4 2 8 0.761733 142.284 56.2 57.8 1.959 0.609757 0.267272 0.425357 1.010225 13.819180 - 184 1 5 3 4 8 0.804178 143.590 0.5 0.7 0.060 0.647341 0.276517 0.417810 1.006373 14.188363 - 185 1 6 3 3 8 0.858101 145.107 27.8 30.2 0.570 0.695138 0.288140 0.409100 1.002098 14.659403 - 186 1 2 5 2 8 0.864421 145.276 147.7 153.8 2.434 0.700743 0.289495 0.408138 1.001636 14.714776 - 187 1 4 1 6 8 0.892059 145.992 5.4 5.3 0.068 0.725259 0.295403 0.404066 0.999703 14.957161 - 188 1 5 2 5 8 0.899543 146.180 140.2 139.1 1.621 0.731900 0.296999 0.403000 0.999203 15.022912 - 189 1 3 5 1 8 0.920599 146.697 78.4 77.5 0.725 0.750585 0.301480 0.400079 0.997843 15.208129 - 190 1 7 2 3 8 0.925869 146.824 87.6 85.9 0.808 0.755262 0.302600 0.399365 0.997513 15.254495 - 191 1 3 4 4 8 0.927044 146.852 15.8 15.5 0.147 0.756304 0.302849 0.399207 0.997441 15.264851 - 192 1 3 2 6 8 0.935782 147.060 188.6 181.0 1.939 0.764060 0.304704 0.398042 0.996905 15.341845 - 193 1 8 1 2 8 0.945393 147.285 5.8 5.5 0.075 0.772591 0.306741 0.396782 0.996328 15.426579 - 194 1 7 3 1 8 0.980406 148.077 12.4 12.7 0.318 0.803677 0.314147 0.392374 0.994335 15.735847 - 195 1 7 0 4 4 0.987749 148.238 43.0 45.1 1.159 0.810197 0.315697 0.391483 0.993937 7.900409 - 196 1 6 0 5 4 1.036180 149.257 80.4 84.3 2.419 0.853209 0.325893 0.385891 0.991468 8.115125 - 197 1 1 0 7 4 1.133938 151.115 0.1 0.1 0.002 0.940059 0.346367 0.375905 0.987198 8.550795 - 198 1 8 2 0 4 1.154628 151.478 149.3 175.8 5.080 0.958443 0.350685 0.373987 0.986397 8.643367 - 199 1 0 5 3 4 1.415936 155.364 10.0 12.4 0.464 1.190689 0.404931 0.354232 0.978527 9.821799 + 181 1 6 2 4 8 0.706590 140.417 13.0 18.1 0.785 0.560983 0.255121 0.436242 1.016014 13.343240 + 182 1 8 0 2 4 0.726894 141.133 46.4 52.8 1.648 0.578924 0.259632 0.432105 1.013756 6.759432 + 183 1 5 4 2 8 0.761538 142.285 56.2 57.9 1.959 0.609566 0.267258 0.425435 1.010225 13.819198 + 184 1 5 3 4 8 0.803980 143.591 0.5 0.7 0.059 0.647148 0.276503 0.417881 1.006373 14.188378 + 185 1 6 3 3 8 0.857903 145.107 27.8 30.2 0.570 0.694945 0.288125 0.409165 1.002098 14.659422 + 186 1 2 5 2 8 0.864226 145.276 147.6 153.8 2.434 0.700552 0.289480 0.408202 1.001636 14.714799 + 187 1 4 1 6 8 0.891857 145.992 5.4 5.3 0.068 0.725063 0.295387 0.404128 0.999703 14.957161 + 188 1 5 2 5 8 0.899342 146.180 140.2 139.1 1.621 0.731704 0.296983 0.403060 0.999202 15.022912 + 189 1 3 5 1 8 0.920402 146.698 78.4 77.5 0.725 0.750393 0.301465 0.400137 0.997842 15.208146 + 190 1 7 2 3 8 0.925669 146.824 87.6 85.9 0.808 0.755067 0.302584 0.399424 0.997513 15.254514 + 191 1 3 4 4 8 0.926844 146.852 15.8 15.5 0.147 0.756111 0.302833 0.399265 0.997440 15.264868 + 192 1 3 2 6 8 0.935578 147.060 188.6 181.1 1.939 0.763863 0.304687 0.398100 0.996905 15.341825 + 193 1 8 1 2 8 0.945192 147.285 5.8 5.5 0.075 0.772397 0.306725 0.396839 0.996328 15.426618 + 194 1 7 3 1 8 0.980206 148.077 12.4 12.7 0.318 0.803483 0.314131 0.392427 0.994335 15.735888 + 195 1 7 0 4 4 0.987546 148.238 43.1 45.1 1.160 0.810000 0.315680 0.391537 0.993937 7.900422 + 196 1 6 0 5 4 1.035974 149.257 80.4 84.4 2.419 0.853010 0.325876 0.385941 0.991468 8.115125 + 197 1 1 0 7 4 1.133723 151.115 0.1 0.1 0.002 0.939852 0.346347 0.375950 0.987198 8.550773 + 198 1 8 2 0 4 1.154423 151.478 149.3 175.9 5.080 0.958246 0.350667 0.374030 0.986397 8.643394 + 199 1 0 5 3 4 1.415727 155.364 10.0 12.4 0.464 1.190489 0.404913 0.354264 0.978527 9.821816 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- - => Phase: 1 PbSO4 VARY xyz b BKG blue - => Bragg R-factor: 3.62 Vol: 318.325( 0.003) Fract(%): 100.00( 0.55) + => Phase: 1 PbSO4 + => Bragg R-factor: 3.62 Vol: 318.325( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 2.32 ATZ: 1213.030 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale_ph1_pat1 1.4677912 ( +/- 0.57362211E-02 ) - -> Parameter number 2 : Biso_O3_ph1 1.3433454 ( +/- 0.25926631E-01 ) - -> Parameter number 3 : Z_O3_ph1 0.80862921 ( +/- 0.16184626E-03 ) - -> Parameter number 4 : Biso_Pb_ph1 1.3804076 ( +/- 0.26026981E-01 ) - -> Parameter number 5 : Biso_S_ph1 0.36153173 ( +/- 0.46842486E-01 ) - -> Parameter number 6 : Biso_O1_ph1 2.0364704 ( +/- 0.37720073E-01 ) - -> Parameter number 7 : Biso_O2_ph1 1.5040264 ( +/- 0.35448443E-01 ) - -> Parameter number 8 : Zero_pat1 -0.14357378 ( +/- 0.98597573E-03 ) - -> Parameter number 9 : Cell_A_ph1_pat1 8.4779940 ( +/- 0.49974748E-04 ) - -> Parameter number 10 : Cell_B_ph1_pat1 5.3964844 ( +/- 0.32934760E-04 ) - -> Parameter number 11 : Cell_C_ph1_pat1 6.9577146 ( +/- 0.45663641E-04 ) - -> Parameter number 12 : U-Cagl_ph1_pat1 0.13950405 ( +/- 0.32489637E-02 ) - -> Parameter number 13 : V-Cagl_ph1_pat1 -0.41406950 ( +/- 0.72579654E-02 ) - -> Parameter number 14 : W-Cagl_ph1_pat1 0.38822800 ( +/- 0.44874689E-02 ) - -> Parameter number 15 : Y-cos_ph1_pat1 0.86386740E-01( +/- 0.22762732E-02 ) - -> Parameter number 16 : Y_O3_ph1 0.27133074E-01( +/- 0.17500974E-03 ) - -> Parameter number 17 : X_Pb_ph1 0.18754043 ( +/- 0.10324081E-03 ) - -> Parameter number 18 : Z_Pb_ph1 0.16708915 ( +/- 0.16470533E-03 ) - -> Parameter number 19 : X_S_ph1 0.65319151E-01( +/- 0.31674514E-03 ) - -> Parameter number 20 : Z_S_ph1 0.68400782 ( +/- 0.41937231E-03 ) - -> Parameter number 21 : X_O1_ph1 0.90822059 ( +/- 0.21504112E-03 ) - -> Parameter number 22 : Z_O1_ph1 0.59542036 ( +/- 0.22426604E-03 ) - -> Parameter number 23 : X_O2_ph1 0.19390231 ( +/- 0.20992001E-03 ) - -> Parameter number 24 : Z_O2_ph1 0.54358840 ( +/- 0.26308294E-03 ) - -> Parameter number 25 : X_O3_ph1 0.81137687E-01( +/- 0.12551028E-03 ) - -> Parameter number 26 : Bck_0_pat1 210.05978 ( +/- 4.0747437 ) - -> Parameter number 27 : Bck_1_pat1 196.59703 ( +/- 2.9426107 ) - -> Parameter number 28 : Bck_2_pat1 196.31264 ( +/- 1.8860227 ) - -> Parameter number 29 : Bck_3_pat1 189.61301 ( +/- 1.2947311 ) - -> Parameter number 30 : Bck_4_pat1 207.98036 ( +/- 1.2635098 ) - -> Parameter number 31 : Bck_5_pat1 202.08662 ( +/- 0.67685711 ) - -> Parameter number 32 : Bck_6_pat1 246.02811 ( +/- 1.2801093 ) - -> Parameter number 33 : Bck_7_pat1 224.76169 ( +/- 1.9622194 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 156326598 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -730,7 +651,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -739,7 +660,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 1.281 seconds - 0.021 minutes + CPU Time: 0.289 seconds + 0.005 minutes - => Run finished at: Date: 06/06/2026 Time: 22:35:39.236 + => Run finished at: Date: 09/06/2026 Time: 12:49:24.338 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.pcr index 139c44196..9f91238a3 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.pcr +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.pcr @@ -1,41 +1,41 @@ COMM PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) -! Current global Chi2 (Bragg contrib.) = 4.771 +! Current global Chi2 (Bragg contrib.) = 4.717 ! Files => DAT-file: pbso4.dat, PCR-file: pbso4 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 7 1 8 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 1 6 1 1 0 0 1 1 + 2 2 1 0 1 0 4 0 0 2 6 1 1 0 0 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.912000 1.912000 1.00000 70.000 30.0000 0.0000 0.0000 160.00 0.0000 0.0000 + 1.912000 1.912000 1.00000 70.000 30.000 0.0000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 500 0.05 0.20 0.20 0.20 0.20 10.0000 0.050000 155.4500 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 - 11.0000 210.0598 261.00 - 15.0000 196.5970 271.00 - 20.0000 196.3126 281.00 - 30.0000 189.6130 291.00 - 50.0000 207.9804 301.00 - 70.0000 202.0866 311.00 - 120.0000 246.0281 321.00 - 153.0000 224.7617 331.00 + 11.0000 210.0598 0.00 + 15.0000 196.5971 0.00 + 20.0000 196.3124 0.00 + 30.0000 189.6129 0.00 + 50.0000 207.9771 0.00 + 70.0000 202.0884 0.00 + 120.0000 246.0258 0.00 + 153.0000 224.7353 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 155.45 180.00 ! ! - 33 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 - -0.14357 81.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 + -0.14357 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.0000 !------------------------------------------------------------------------------- - PbSO4 VARY xyz b BKG blue +PbSO4 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 5 0 0 0.0 0.0 1.0 0 0 0 0 0 1213.030 0 7 1 @@ -53,26 +53,26 @@ O-2 ! P n m a <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Pb PB 0.18754 0.25000 0.16709 1.38041 0.50000 0 0 0 1 #color cyan - 171.00 0.00 181.00 41.00 0.00 -S S 0.06532 0.25000 0.68401 0.36153 0.50000 0 0 0 2 #radius 0.5 color green - 191.00 0.00 201.00 51.00 0.00 -O1 O 0.90822 0.25000 0.59542 2.03647 0.50000 0 0 0 3 #conn S O 0 2.2 - 211.00 0.00 221.00 61.00 0.00 -O2 O 0.19390 0.25000 0.54359 1.50403 0.50000 0 0 0 3 - 231.00 0.00 241.00 71.00 0.00 -O3 O 0.08114 0.02713 0.80863 1.34335 1.00000 0 0 0 3 - 251.00 161.00 31.00 21.00 0.00 +Pb PB 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 0 1 #color cyan + 0.00 0.00 0.00 0.00 0.00 +S S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 0 2 #radius 0.5 color green + 0.00 0.00 0.00 0.00 0.00 +O1 O 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 0 3 #conn S O 0 2.2 + 0.00 0.00 0.00 0.00 0.00 +O2 O 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 0 3 + 0.00 0.00 0.00 0.00 0.00 +O3 O 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 0 3 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model - 1.467791 0.00000 0.00000 0.00000 0.00000 0.00000 0 - 11.00000 0.000 0.000 0.000 0.000 0.000 + 1.467900 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model - 0.139504 -0.414070 0.388228 0.000000 0.086387 0.000000 0.000000 0 - 121.00 131.00 141.00 0.00 151.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 8.477994 5.396484 6.957715 90.000000 90.000000 90.000000 #box -0.25 1.25 -0.15 1.15 -0.15 1.15 - 91.00000 101.00000 111.00000 0.00000 0.00000 0.00000 + 0.139488 -0.414074 0.388200 0.000000 0.086383 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info + 8.477992 5.396482 6.957715 90.000000 90.000000 90.000000 #box -0.25 1.25 -0.15 1.15 -0.15 1.15 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.prf b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.prf index 81b29bde8..c5ca8f779 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.prf @@ -1,786 +1,3171 @@ - PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) CELL: 8.47799 5.39648 6.95771 90.0000 90.0000 90.0000 SPGR: P n m a TEMP: 0.00 -3111 1.0000 -0.1436 - 155.450 10.000 0.05000 8 0 - 1 2910 1.91200 1.91200 -0.14357 0.00000 0.00000 - 217 0 - 220.00 214.00 219.00 224.00 198.00 229.00 224.00 216.00 - 202.00 229.00 202.00 215.00 215.00 196.00 235.00 207.00 - 205.00 238.00 202.00 213.00 226.00 198.00 222.00 186.00 - 216.00 218.00 225.00 200.00 196.00 224.00 199.00 204.00 - 189.00 211.00 190.00 184.00 204.00 204.00 219.00 207.00 - 227.00 211.00 193.00 206.00 208.00 191.00 194.00 185.00 - 200.00 203.00 197.00 203.00 200.00 200.00 205.00 208.00 - 205.00 201.00 221.00 218.00 218.00 216.00 202.00 206.00 - 197.00 210.00 199.00 219.00 192.00 211.00 199.00 196.00 - 195.00 203.00 202.00 200.00 199.00 191.00 204.00 191.00 - 200.00 199.00 197.00 202.00 210.00 202.00 198.00 191.00 - 194.00 198.00 194.00 193.00 212.00 214.00 197.00 195.00 - 205.00 209.00 203.00 197.00 191.00 192.00 215.00 194.00 - 189.00 188.00 202.00 201.00 198.00 208.00 197.00 187.00 - 187.00 190.00 197.00 200.00 193.00 180.00 194.00 206.00 - 195.00 193.00 205.00 194.00 196.00 194.00 199.00 207.00 - 188.00 203.00 188.00 180.00 198.00 200.00 201.00 210.00 - 206.00 189.00 194.00 187.00 195.00 201.00 197.00 206.00 - 208.00 199.00 192.00 193.00 204.00 201.00 200.00 177.00 - 193.00 199.00 201.00 194.00 184.00 192.00 199.00 190.00 - 183.00 189.00 196.00 196.00 198.00 210.00 212.00 219.00 - 198.00 195.00 198.00 191.00 193.00 197.00 194.00 187.00 - 209.00 187.00 198.00 206.00 197.00 191.00 200.00 207.00 - 205.00 198.00 196.00 209.00 211.00 203.00 200.00 192.00 - 208.00 213.00 221.00 216.00 226.00 228.00 228.00 215.00 - 224.00 226.00 213.00 239.00 250.00 247.00 240.00 231.00 - 236.00 223.00 231.00 226.00 214.00 208.00 214.00 196.00 - 204.00 199.00 186.00 192.00 199.00 200.00 184.00 184.00 - 189.00 182.00 184.00 185.00 195.00 190.00 194.00 185.00 - 183.00 193.00 194.00 193.00 188.00 191.00 189.00 188.00 - 201.00 195.00 205.00 200.00 200.00 192.00 197.00 204.00 - 207.00 192.00 201.00 190.00 195.00 194.00 182.00 189.00 - 196.00 196.00 200.00 190.00 183.00 199.00 187.00 196.00 - 191.00 191.00 195.00 194.00 192.00 182.00 188.00 203.00 - 187.00 192.00 206.00 201.00 184.00 192.00 205.00 196.00 - 193.00 194.00 195.00 194.00 201.00 193.00 176.00 187.00 - 188.00 196.00 192.00 185.00 195.00 198.00 205.00 200.00 - 208.00 195.00 187.00 193.00 197.00 202.00 193.00 196.00 - 202.00 201.00 197.00 204.00 208.00 206.00 212.00 207.00 - 207.00 212.00 216.00 218.00 221.00 218.00 207.00 203.00 - 204.00 202.00 206.00 202.00 202.00 181.00 193.00 205.00 - 198.00 196.00 197.00 195.00 201.00 205.00 195.00 196.00 - 196.00 205.00 198.00 200.00 199.00 180.00 187.00 193.00 - 197.00 197.00 196.00 194.00 197.00 204.00 201.00 187.00 - 191.00 205.00 200.00 198.00 200.00 204.00 196.00 195.00 - 194.00 200.00 198.00 201.00 208.00 205.00 211.00 211.00 - 220.00 220.00 212.00 208.00 214.00 226.00 235.00 233.00 - 237.00 242.00 242.00 245.00 239.00 226.00 232.00 238.00 - 226.00 218.00 218.00 214.00 205.00 200.00 193.00 195.00 - 196.00 195.00 207.00 215.00 207.00 218.00 218.00 220.00 - 220.00 229.00 236.00 254.00 264.00 280.00 289.00 289.00 - 303.00 302.00 297.00 281.00 278.00 280.00 265.00 258.00 - 243.00 240.00 232.00 231.00 233.00 246.00 248.00 249.00 - 256.00 272.00 289.00 311.00 340.00 363.00 393.00 440.00 - 474.00 482.00 492.00 508.00 494.00 475.00 439.00 413.00 - 368.00 331.00 299.00 286.00 262.00 241.00 238.00 252.00 - 267.00 276.00 278.00 300.00 325.00 336.00 359.00 405.00 - 458.00 501.00 564.00 640.00 719.00 783.00 837.00 851.00 - 866.00 828.00 763.00 697.00 634.00 541.00 465.00 391.00 - 351.00 301.00 284.00 260.00 248.00 257.00 242.00 246.00 - 263.00 271.00 281.00 302.00 309.00 335.00 342.00 345.00 - 356.00 351.00 341.00 334.00 321.00 286.00 268.00 256.00 - 238.00 229.00 218.00 223.00 216.00 203.00 203.00 194.00 - 205.00 196.00 193.00 206.00 201.00 201.00 201.00 200.00 - 194.00 196.00 203.00 195.00 196.00 211.00 216.00 207.00 - 215.00 221.00 237.00 248.00 261.00 279.00 319.00 337.00 - 364.00 423.00 489.00 557.00 630.00 729.00 822.00 943.00 -1059.00 1196.00 1235.00 1220.00 1209.00 1128.00 1001.00 864.00 - 729.00 601.00 496.00 418.00 355.00 313.00 263.00 246.00 - 226.00 214.00 222.00 222.00 211.00 211.00 202.00 198.00 - 192.00 193.00 196.00 201.00 203.00 203.00 201.00 198.00 - 196.00 206.00 210.00 197.00 204.00 200.00 205.00 196.00 - 195.00 205.00 204.00 200.00 203.00 208.00 207.00 202.00 - 203.00 198.00 204.00 210.00 216.00 210.00 229.00 239.00 - 247.00 278.00 302.00 324.00 371.00 420.00 465.00 538.00 - 630.00 739.00 851.00 976.00 1076.00 1161.00 1222.00 1227.00 -1187.00 1096.00 964.00 833.00 708.00 587.00 512.00 436.00 - 391.00 384.00 370.00 391.00 419.00 448.00 490.00 567.00 - 626.00 687.00 735.00 780.00 782.00 745.00 721.00 662.00 - 595.00 527.00 446.00 393.00 335.00 301.00 276.00 251.00 - 242.00 229.00 209.00 215.00 218.00 214.00 209.00 208.00 - 212.00 210.00 209.00 210.00 205.00 209.00 211.00 211.00 - 216.00 205.00 204.00 202.00 201.00 200.00 207.00 205.00 - 202.00 209.00 202.00 203.00 206.00 206.00 200.00 194.00 - 199.00 204.00 205.00 210.00 207.00 205.00 210.00 204.00 - 203.00 202.00 205.00 201.00 201.00 207.00 197.00 198.00 - 203.00 209.00 209.00 208.00 204.00 209.00 199.00 204.00 - 206.00 201.00 205.00 202.00 204.00 198.00 198.00 213.00 - 210.00 212.00 214.00 215.00 217.00 210.00 214.00 215.00 - 215.00 215.00 217.00 222.00 231.00 247.00 252.00 273.00 - 304.00 332.00 366.00 408.00 463.00 532.00 619.00 734.00 - 828.00 944.00 1003.00 1055.00 1070.00 1018.00 944.00 833.00 - 725.00 633.00 507.00 445.00 379.00 347.00 316.00 282.00 - 267.00 269.00 281.00 288.00 300.00 327.00 346.00 380.00 - 400.00 430.00 453.00 459.00 451.00 427.00 402.00 375.00 - 344.00 309.00 277.00 265.00 246.00 246.00 230.00 223.00 - 227.00 225.00 217.00 217.00 223.00 223.00 220.00 223.00 - 226.00 248.00 258.00 274.00 297.00 324.00 355.00 393.00 - 458.00 528.00 589.00 688.00 781.00 840.00 876.00 874.00 - 832.00 765.00 682.00 613.00 524.00 455.00 408.00 384.00 - 366.00 375.00 392.00 426.00 470.00 519.00 588.00 639.00 - 681.00 704.00 693.00 650.00 600.00 540.00 478.00 412.00 - 376.00 345.00 330.00 337.00 350.00 383.00 426.00 493.00 - 571.00 676.00 803.00 920.00 1071.00 1183.00 1247.00 1255.00 -1251.00 1183.00 1068.00 945.00 861.00 811.00 813.00 872.00 - 969.00 1120.00 1309.00 1527.00 1706.00 1856.00 1888.00 1837.00 -1713.00 1500.00 1289.00 1103.00 904.00 749.00 627.00 568.00 - 551.00 560.00 586.00 634.00 691.00 751.00 799.00 792.00 - 820.00 774.00 736.00 680.00 627.00 562.00 514.00 459.00 - 424.00 362.00 333.00 318.00 300.00 287.00 265.00 266.00 - 262.00 263.00 255.00 270.00 278.00 289.00 317.00 343.00 - 400.00 468.00 561.00 695.00 873.00 1100.00 1372.00 1660.00 -1954.00 2224.00 2400.00 2459.00 2435.00 2245.00 1986.00 1671.00 -1358.00 1086.00 868.00 682.00 578.00 521.00 512.00 537.00 - 600.00 704.00 855.00 1032.00 1232.00 1466.00 1693.00 1866.00 -1966.00 2024.00 2016.00 1846.00 1667.00 1429.00 1179.00 950.00 - 763.00 599.00 484.00 404.00 351.00 304.00 284.00 273.00 - 259.00 251.00 251.00 252.00 245.00 259.00 250.00 253.00 - 256.00 264.00 285.00 301.00 346.00 390.00 458.00 528.00 - 624.00 733.00 829.00 916.00 988.00 994.00 929.00 843.00 - 742.00 638.00 527.00 434.00 377.00 320.00 282.00 273.00 - 256.00 243.00 240.00 240.00 230.00 220.00 230.00 227.00 - 224.00 219.00 227.00 227.00 224.00 222.00 223.00 217.00 - 213.00 216.00 219.00 219.00 218.00 220.00 220.00 220.00 - 223.00 233.00 237.00 249.00 258.00 261.00 283.00 304.00 - 324.00 347.00 353.00 359.00 363.00 352.00 341.00 330.00 - 308.00 291.00 271.00 254.00 245.00 245.00 239.00 228.00 - 217.00 217.00 218.00 223.00 207.00 218.00 222.00 215.00 - 210.00 216.00 213.00 212.00 215.00 212.00 214.00 211.00 - 214.00 217.00 205.00 207.00 213.00 208.00 211.00 205.00 - 214.00 213.00 212.00 212.00 213.00 207.00 203.00 211.00 - 211.00 214.00 214.00 207.00 203.00 212.00 212.00 214.00 - 213.00 202.00 210.00 211.00 211.00 214.00 221.00 217.00 - 212.00 214.00 219.00 223.00 225.00 227.00 235.00 240.00 - 243.00 252.00 249.00 249.00 255.00 262.00 282.00 308.00 - 351.00 398.00 470.00 525.00 596.00 646.00 681.00 665.00 - 615.00 563.00 484.00 421.00 364.00 317.00 289.00 261.00 - 245.00 233.00 228.00 219.00 219.00 217.00 216.00 221.00 - 215.00 215.00 210.00 212.00 212.00 204.00 209.00 206.00 - 216.00 207.00 214.00 207.00 209.00 218.00 215.00 222.00 - 226.00 230.00 239.00 249.00 263.00 275.00 292.00 317.00 - 323.00 341.00 350.00 330.00 320.00 307.00 284.00 275.00 - 265.00 269.00 275.00 292.00 311.00 338.00 387.00 413.00 - 463.00 510.00 534.00 559.00 539.00 533.00 500.00 471.00 - 455.00 410.00 373.00 342.00 307.00 288.00 286.00 281.00 - 292.00 291.00 312.00 326.00 336.00 346.00 341.00 327.00 - 305.00 277.00 267.00 249.00 229.00 221.00 220.00 217.00 - 211.00 204.00 203.00 220.00 217.00 217.00 214.00 205.00 - 205.00 211.00 206.00 208.00 201.00 208.00 214.00 212.00 - 206.00 216.00 219.00 215.00 217.00 211.00 214.00 215.00 - 224.00 217.00 215.00 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301.55 282.20 264.32 - 248.76 235.99 226.04 218.66 213.44 209.90 207.61 206.18 - 205.33 204.87 204.65 204.59 204.65 204.79 205.00 205.28 - 205.62 206.04 206.53 207.10 207.77 208.55 209.52 210.65 - 212.06 213.93 216.54 220.40 226.30 235.48 249.72 271.39 - 303.43 349.04 411.22 492.06 591.81 708.19 835.65 965.45 -1085.69 1182.89 1243.88 1258.97 1225.61 1149.40 1041.83 916.53 - 786.55 662.60 552.24 459.78 386.37 330.99 291.09 263.53 - 245.15 233.24 225.62 220.75 217.56 215.40 213.85 212.68 - 211.75 211.01 210.38 209.86 209.43 209.08 208.79 208.57 - 208.40 208.28 208.22 208.20 208.23 208.30 208.41 208.57 - 208.79 209.05 209.36 209.73 210.16 210.66 211.23 211.90 - 212.66 213.54 214.58 215.83 217.39 219.43 222.26 226.42 - 232.83 242.79 258.15 281.56 316.18 365.38 432.29 518.83 - 624.91 747.42 879.76 1011.84 1130.56 1221.40 1270.91 1270.79 -1221.20 1130.74 1012.98 882.67 753.11 634.78 534.94 457.61 - 404.21 374.50 367.27 380.79 413.15 461.95 523.87 594.37 - 667.38 735.46 790.44 824.75 833.41 815.41 773.61 713.62 - 642.51 567.47 494.84 429.21 373.34 328.21 293.47 267.88 - 249.77 237.40 229.19 223.88 220.52 218.43 217.19 216.51 - 216.21 216.17 216.27 216.41 216.49 216.41 216.11 215.60 - 214.85 213.95 213.00 212.05 211.18 210.42 209.78 209.28 - 208.89 208.60 208.39 208.23 208.13 208.05 207.99 207.96 - 207.93 207.92 207.92 207.92 207.94 207.96 208.00 208.04 - 208.09 208.14 208.21 208.28 208.36 208.45 208.55 208.65 - 208.77 208.89 209.03 209.18 209.33 209.50 209.69 209.89 - 210.10 210.33 210.58 210.85 211.15 211.47 211.82 212.20 - 212.62 213.08 213.59 214.15 214.78 215.48 216.27 217.17 - 218.22 219.47 221.05 223.14 226.10 230.54 237.39 248.10 - 264.67 289.68 326.05 376.69 443.78 527.96 627.46 737.50 - 849.99 954.01 1036.83 1086.32 1094.47 1060.24 989.65 893.46 - 784.16 673.38 570.34 481.12 408.71 353.54 314.32 288.89 - 275.00 270.71 274.67 285.94 303.74 327.10 354.52 383.78 - 411.90 435.32 450.42 454.41 446.42 427.90 401.95 372.18 - 341.93 313.80 289.50 269.84 254.88 244.13 236.84 232.17 - 229.38 227.86 227.21 227.12 227.47 228.22 229.42 231.29 - 234.22 238.90 246.36 258.12 276.18 302.85 340.52 390.99 - 454.92 530.95 615.26 701.36 780.35 841.89 876.09 876.64 - 843.65 783.66 706.79 623.73 543.88 474.52 420.56 384.73 - 368.04 370.10 389.64 424.35 470.80 524.23 578.57 626.64 - 660.92 675.04 666.15 636.03 590.26 536.02 480.16 428.37 - 384.79 352.11 331.97 325.52 334.07 359.33 403.39 468.12 - 554.18 659.87 780.20 906.33 1025.72 1123.37 1184.30 1198.23 -1164.39 1092.82 1000.70 907.66 832.48 791.23 795.81 852.61 - 961.40 1114.66 1297.46 1487.99 1659.30 1782.50 1832.99 1798.93 -1686.56 1516.77 1316.47 1111.45 922.82 765.49 647.80 572.32 - 536.98 536.51 563.52 609.22 663.94 717.49 759.97 783.29 - 783.53 761.97 723.75 675.22 621.93 567.77 515.27 466.17 - 421.86 383.28 350.85 324.52 303.95 288.60 277.74 270.74 - 266.83 265.44 266.24 269.22 274.91 284.59 300.63 326.84 - 368.76 433.69 530.04 666.08 847.73 1075.78 1343.30 1633.77 -1920.95 2170.47 2344.42 2410.94 2356.56 2192.94 1951.03 1668.84 -1381.67 1117.19 893.67 720.40 599.72 529.67 506.86 528.41 - 592.73 698.89 845.17 1026.90 1234.64 1452.94 1660.44 1832.61 -1946.34 1985.25 1942.88 1823.95 1644.59 1428.99 1202.73 987.12 - 796.89 639.72 517.35 427.14 363.82 321.26 293.64 276.12 - 265.09 258.09 253.55 250.57 248.66 247.77 248.01 249.83 - 254.08 262.12 275.93 298.03 331.25 378.16 440.27 517.07 - 605.20 697.95 785.43 855.43 895.56 897.36 860.29 792.10 - 704.92 611.14 520.95 441.45 376.35 326.45 290.41 265.71 - 249.50 239.18 232.69 228.55 225.81 223.87 222.40 221.23 - 220.26 219.43 218.71 218.09 217.55 217.08 216.68 216.34 - 216.06 215.85 215.71 215.67 215.78 216.10 216.78 218.04 - 220.17 223.59 228.77 236.15 246.07 258.61 273.42 289.70 - 306.11 320.89 332.13 338.35 339.04 334.61 325.88 313.76 - 299.38 284.05 269.08 255.52 243.97 234.69 227.63 222.55 - 219.10 216.87 215.49 214.61 214.00 213.46 212.92 212.35 - 211.77 211.21 210.70 210.25 209.94 209.64 209.41 209.23 - 209.09 208.98 208.89 208.84 208.78 208.73 208.69 208.65 - 208.62 208.60 208.59 208.58 208.58 208.59 208.60 208.63 - 208.66 208.71 208.76 208.83 208.91 208.97 209.09 209.21 - 209.37 209.56 209.80 210.12 210.56 211.19 212.12 213.49 - 215.46 218.17 221.75 226.18 231.32 236.82 242.19 246.85 - 250.31 252.49 254.05 256.44 261.78 272.52 291.19 319.91 - 359.78 410.15 468.16 528.33 582.97 622.96 639.84 629.47 - 594.31 541.92 481.36 420.77 365.95 320.41 285.23 259.78 - 242.44 231.19 224.16 219.85 217.18 215.48 214.33 213.51 - 212.88 212.39 212.00 211.67 211.44 211.27 211.17 211.13 - 211.16 211.27 211.49 211.86 212.47 213.49 215.18 217.92 - 222.23 228.70 237.88 250.12 265.34 282.89 301.35 318.58 - 332.04 339.15 338.65 330.91 317.88 302.30 287.06 274.76 - 267.60 267.37 275.49 292.90 319.88 355.67 398.19 443.82 - 487.45 523.15 545.37 551.58 543.17 523.73 496.74 464.65 - 429.42 393.47 359.69 330.72 308.58 294.54 289.03 291.89 - 301.79 316.50 332.93 347.37 355.99 355.96 346.76 330.28 - 309.70 288.12 267.98 250.82 237.30 227.36 220.46 215.92 - 213.02 211.20 210.03 209.24 208.67 208.24 207.90 207.62 - 207.40 207.25 207.17 207.19 207.36 207.71 208.30 209.16 - 210.28 211.61 213.03 214.37 215.44 216.07 216.21 216.03 - 215.84 216.01 216.70 218.01 219.83 221.92 223.72 224.80 - 224.83 223.65 221.52 218.85 216.09 213.54 211.40 209.76 - 208.57 207.77 207.27 206.96 206.80 206.72 206.71 206.74 - 206.80 206.87 207.01 207.21 207.43 207.81 208.37 209.18 - 210.34 211.93 214.06 216.75 219.94 223.49 227.14 230.54 - 233.41 235.58 237.07 238.10 239.26 241.50 245.96 253.53 - 264.60 278.77 294.70 310.15 322.16 327.77 325.26 315.20 - 299.99 282.57 265.46 250.35 238.26 229.28 223.12 219.18 - 216.84 215.54 214.90 214.68 214.67 214.81 215.07 215.42 - 215.86 216.38 217.00 217.72 218.56 219.53 220.66 221.96 - 223.50 225.33 227.57 230.44 234.37 240.14 249.19 263.75 - 287.27 324.24 379.66 457.94 561.00 686.72 827.31 968.96 -1092.83 1178.53 1213.14 1199.06 1151.13 1085.50 1012.41 933.97 - 848.13 754.59 657.71 564.22 479.94 408.70 352.13 309.91 - 280.15 260.22 247.36 239.21 234.03 230.59 228.23 226.64 - 225.53 224.93 224.89 225.46 226.68 228.48 230.68 233.02 - 234.96 236.04 235.87 234.41 232.01 229.18 226.36 223.89 - 221.96 220.65 219.97 219.95 220.68 222.42 225.60 230.79 - 238.64 249.62 263.77 280.43 298.05 314.14 325.58 329.47 - 324.68 312.67 296.44 279.08 262.95 249.47 239.20 232.03 - 227.50 224.81 223.43 222.93 222.99 223.55 224.66 226.53 - 229.54 234.19 241.07 250.64 263.03 277.85 293.99 309.52 - 322.14 329.86 332.46 332.62 335.43 347.24 374.54 422.86 - 495.18 590.05 700.33 812.14 905.90 959.39 956.70 898.42 - 801.16 686.75 574.11 476.22 399.72 346.12 313.13 296.70 - 292.24 295.38 302.19 309.01 312.77 311.36 304.37 293.20 - 280.09 267.10 255.71 246.73 240.40 236.67 235.42 236.67 - 240.75 248.17 259.53 275.09 294.52 316.58 339.04 358.86 - 372.92 379.80 380.83 378.77 375.64 371.60 365.06 353.99 - 337.94 318.52 298.29 279.46 263.49 251.09 242.18 236.30 - 232.74 230.79 229.92 229.75 230.06 230.78 231.94 233.69 - 236.43 240.94 248.54 261.36 282.30 314.73 361.62 424.16 - 500.31 583.38 661.99 720.20 742.36 721.34 664.04 586.06 - 503.22 427.20 364.65 317.86 285.65 265.14 253.05 246.49 - 243.42 242.49 242.88 244.11 245.90 248.22 251.45 256.61 - 265.33 279.50 300.70 329.44 364.49 402.32 437.01 460.87 - 466.94 453.41 425.03 389.91 355.54 327.36 308.48 299.72 - 300.07 307.08 317.44 327.38 333.37 333.77 330.01 325.91 - 325.77 333.03 349.65 375.60 408.88 445.68 481.11 511.31 - 536.13 558.79 581.71 602.82 615.23 609.78 581.50 534.28 - 477.78 421.44 372.30 334.48 309.70 298.34 300.40 316.19 - 346.11 389.81 444.78 505.36 562.00 602.00 613.30 591.82 - 544.81 485.18 424.74 371.48 329.54 299.63 280.23 268.84 - 262.88 260.31 259.72 260.21 261.33 263.00 265.49 269.44 - 275.98 286.97 305.39 335.55 383.07 454.08 553.76 683.86 - 839.84 1008.41 1168.17 1294.84 1367.43 1373.14 1317.22 1225.43 -1128.10 1044.93 981.00 929.12 874.34 803.75 716.35 621.60 - 530.74 452.06 389.72 344.27 313.57 294.22 282.78 276.48 - 273.54 272.98 274.56 278.54 285.49 296.13 311.14 331.23 - 357.27 390.78 434.63 493.94 576.65 690.95 839.92 1016.38 -1199.74 1355.83 1444.83 1442.55 1355.47 1210.12 1038.26 871.30 - 734.26 641.88 598.79 601.55 640.36 699.56 758.33 792.88 - 784.75 732.38 650.83 559.49 473.57 402.06 348.14 310.82 - 286.72 271.90 262.98 257.53 254.10 251.92 250.67 250.40 - 251.42 254.36 260.22 269.61 283.33 301.28 322.14 343.03 - 359.60 367.10 363.22 350.27 333.35 317.18 304.63 296.54 - 291.90 288.49 284.04 277.61 269.80 261.87 254.74 249.00 - 244.82 242.07 240.47 239.69 239.49 239.72 240.35 241.49 - 243.42 246.65 251.95 260.25 272.41 288.82 308.91 330.82 - 351.13 365.42 370.20 365.88 356.74 347.97 343.14 343.45 - 347.66 352.65 355.17 354.75 355.27 363.76 388.97 440.18 - 525.48 648.31 803.64 974.82 1131.25 1231.63 1239.67 1151.82 -1000.24 826.94 663.85 529.36 429.67 362.17 319.85 294.73 - 280.21 271.76 266.67 263.52 261.64 260.81 261.11 262.96 - 267.32 275.86 291.15 316.45 354.90 408.26 474.78 547.90 - 615.18 659.29 664.34 627.92 563.61 489.64 420.03 362.72 - 320.36 291.85 274.11 263.74 257.91 254.71 253.00 252.22 - 252.09 252.55 253.65 255.65 259.11 265.12 275.73 294.08 - 324.30 370.68 435.74 518.15 610.32 696.98 755.83 765.61 - 722.19 642.65 550.49 463.83 392.97 341.32 307.48 287.46 - 276.67 271.15 267.89 265.05 261.97 258.87 256.32 254.90 - 255.21 257.94 263.67 272.78 285.05 299.39 313.54 324.06 - 327.46 322.74 312.54 301.13 292.43 289.67 295.61 312.46 - 341.52 382.14 430.63 479.43 516.96 530.57 515.38 479.09 - 434.95 393.47 360.27 336.48 320.03 308.25 299.99 295.82 - 296.81 303.58 315.58 330.67 344.83 352.75 350.29 337.96 - 320.10 301.42 285.16 272.92 265.38 262.47 264.19 270.84 - 282.93 300.63 323.05 347.68 369.67 382.50 381.02 366.00 - 343.46 319.67 299.04 283.78 274.34 269.98 269.34 270.79 - 272.70 273.62 272.87 270.84 268.44 266.47 265.40 265.46 - 266.74 269.17 272.92 278.34 286.17 297.42 313.68 336.32 - 366.57 405.61 454.80 517.06 598.78 713.28 878.39 1105.33 -1386.55 1686.17 1936.97 2051.77 1977.00 1744.14 1438.17 1135.65 - 884.18 703.72 592.90 537.52 517.20 511.02 501.90 482.40 - 454.86 424.49 394.62 366.61 341.22 319.37 301.67 288.04 - 278.01 270.92 266.12 263.01 261.22 260.62 261.39 263.98 - 269.03 277.19 288.76 303.28 319.13 333.47 343.03 345.32 - 340.29 330.91 320.99 312.69 306.07 299.41 291.39 282.28 - 273.30 265.56 259.64 255.71 253.53 252.62 252.39 252.18 - 251.57 250.44 249.07 247.74 246.64 245.86 245.42 245.30 - 245.48 245.97 246.74 247.81 249.11 250.54 251.90 252.96 - 253.64 254.12 254.67 255.85 258.04 261.97 268.90 280.82 - 300.28 329.99 371.61 424.13 482.36 535.89 569.63 571.96 - 546.06 507.30 470.22 442.56 424.64 411.08 394.87 373.42 - 349.60 327.59 310.47 299.82 295.88 297.93 304.50 313.87 - 324.52 336.42 352.16 375.26 407.24 445.44 482.18 505.00 - 502.35 473.90 430.54 384.41 343.55 311.67 289.21 274.70 - 265.88 260.70 257.63 255.74 254.51 253.69 253.15 252.84 - 252.71 252.75 252.96 253.33 253.87 254.59 255.52 256.71 - 258.23 260.20 262.85 266.56 271.86 279.61 290.95 307.46 - 331.29 365.05 411.22 471.52 546.33 632.72 720.10 787.48 - 808.61 772.07 694.04 602.66 520.22 459.37 424.26 412.49 - 416.99 427.59 432.88 424.76 403.92 377.34 352.24 333.65 - 324.66 326.90 340.69 364.88 396.37 429.27 454.39 461.62 - 447.29 417.86 383.48 351.66 326.45 309.22 299.61 296.83 - 300.69 312.38 334.69 371.57 426.61 500.82 589.95 682.08 - 755.65 784.35 755.29 682.30 591.77 505.05 434.13 383.62 - 353.48 341.86 347.45 370.47 411.92 471.82 546.47 626.11 - 692.82 723.22 703.05 641.17 560.38 480.30 412.45 361.18 - 326.02 303.92 291.24 285.03 283.46 285.72 291.45 300.24 - 311.05 321.81 329.29 330.18 323.80 312.56 300.14 288.83 - 279.86 273.82 270.79 270.76 273.88 280.48 290.88 304.78 - 321.07 337.14 348.74 351.37 343.80 329.35 312.72 297.31 - 284.88 275.98 270.18 266.83 265.15 264.56 264.66 265.25 - 266.23 267.60 269.38 271.68 274.69 278.73 284.41 292.73 - 305.21 324.16 352.59 394.14 452.46 529.53 623.89 729.43 - 836.47 929.80 984.39 975.21 900.85 787.51 666.20 558.32 - 474.56 418.29 388.28 381.18 393.10 419.67 455.40 492.32 - 519.18 524.45 504.50 466.78 422.62 380.73 345.87 319.70 - 301.59 289.95 282.84 278.67 276.34 275.17 274.84 275.26 - 276.57 279.15 283.76 291.70 304.84 325.40 355.37 395.65 - 444.67 497.29 543.70 570.30 566.51 534.41 486.69 436.67 - 393.16 361.04 342.15 336.47 342.86 359.40 383.18 409.76 - 432.62 443.69 437.73 416.91 388.46 359.28 333.68 313.60 - 299.40 290.29 285.15 282.90 282.86 284.84 289.15 296.61 - 308.48 326.27 351.60 385.42 427.11 473.71 519.91 559.06 - 583.11 583.58 558.25 515.06 466.09 420.81 384.78 360.22 - 347.22 344.54 350.34 362.81 380.42 402.26 429.06 464.10 - 511.37 572.20 642.85 712.67 764.11 777.82 746.44 681.35 - 602.29 525.63 461.39 414.52 386.39 376.32 382.61 403.03 - 434.72 473.56 513.42 546.07 563.69 564.77 556.27 548.00 - 546.30 552.03 560.08 561.04 546.05 513.91 471.19 426.21 - 384.89 350.51 324.07 305.04 292.07 283.53 277.96 274.26 - 271.71 269.88 268.51 267.48 266.73 266.21 265.93 265.91 - 266.20 266.89 268.07 269.81 272.29 275.44 279.13 283.05 - 286.69 289.42 290.91 291.47 292.02 293.76 298.04 306.48 - 321.06 343.97 377.29 422.24 478.28 542.47 608.02 664.13 - 697.53 699.59 673.25 630.37 583.01 539.57 504.96 481.05 - 466.82 458.63 452.33 446.04 441.11 440.25 445.43 457.22 - 474.35 493.17 507.99 513.19 506.45 488.98 463.43 433.11 - 401.99 373.52 349.85 331.84 319.50 312.50 310.59 313.89 - 323.13 339.61 364.96 400.70 447.38 504.02 567.13 630.09 - 682.86 713.77 715.78 692.19 654.53 615.19 583.13 562.78 - 554.68 556.63 565.18 576.33 585.09 585.47 572.22 544.26 - 505.83 463.35 422.36 386.29 356.85 334.39 318.32 307.68 - 301.34 298.39 298.26 301.06 307.22 317.76 334.07 357.67 - 389.83 431.04 480.47 535.41 590.70 638.51 669.48 676.57 - 660.13 628.24 591.84 560.35 539.99 533.83 541.91 561.57 - 587.74 613.06 628.82 627.74 608.02 574.24 534.02 494.28 - 459.97 434.03 417.76 411.27 414.07 425.68 446.34 476.85 - 517.65 567.86 624.33 681.24 729.83 759.69 762.87 738.18 - 691.60 632.23 568.49 506.73 451.41 404.91 367.91 339.89 - 319.49 305.20 295.52 289.25 285.52 283.79 283.77 285.37 - 288.62 293.62 300.43 309.08 319.57 331.80 345.53 360.63 - 377.27 396.16 418.18 443.52 471.29 499.08 522.89 537.68 - 538.96 525.37 499.44 465.99 429.84 394.82 363.34 336.71 - 315.31 298.88 286.73 277.96 271.67 267.20 263.94 261.51 - 259.65 258.19 257.02 256.08 255.32 254.73 254.27 253.94 - 253.72 253.59 253.54 253.56 253.64 253.74 253.85 253.97 - 254.09 254.24 254.44 254.71 255.01 255.49 256.10 256.85 - 257.80 258.97 260.43 262.31 264.77 268.07 272.60 278.87 - 287.55 299.42 315.36 336.22 362.67 395.01 433.05 475.95 - 521.90 568.00 610.24 644.19 666.24 675.08 671.74 658.28 - 636.42 607.18 571.66 531.89 490.63 450.56 413.68 381.21 - 353.67 331.10 313.15 299.29 288.87 281.25 275.80 272.02 - 269.48 267.87 266.99 266.68 266.85 267.43 268.40 269.70 - 271.33 273.27 275.55 278.26 281.58 285.90 291.77 299.90 - 311.12 326.30 346.24 371.60 402.59 439.03 480.07 524.12 - 568.75 610.44 645.04 668.10 676.16 668.14 645.94 613.59 - 575.76 536.72 499.80 467.55 441.52 422.53 410.78 405.90 - 407.34 414.19 425.61 440.92 459.47 480.51 502.90 525.01 - 544.57 558.89 565.35 562.11 548.94 527.24 499.50 468.44 - 436.48 405.49 376.85 351.44 329.66 311.59 297.01 285.55 - 276.78 270.15 265.21 261.54 258.84 256.84 255.38 254.32 - 253.60 253.17 253.01 253.11 253.46 254.05 254.87 255.89 - 257.08 258.39 259.76 261.12 262.39 263.53 264.53 265.46 - 266.44 267.63 269.17 271.19 273.72 276.69 280.11 283.77 - 287.39 290.67 293.23 294.70 294.84 293.56 291.02 287.52 - 283.44 279.14 274.97 271.22 268.10 265.77 264.41 264.06 - 264.75 266.46 269.10 272.58 276.71 281.28 286.03 290.62 - 294.70 297.86 299.74 300.10 298.85 296.14 292.23 287.50 - 282.30 276.94 271.68 266.73 262.22 258.22 254.79 251.92 - 249.58 247.71 246.27 245.17 244.37 243.80 243.40 243.11 - 242.96 242.90 242.89 242.94 243.02 243.13 243.28 243.45 - 243.66 243.90 244.20 244.56 245.01 245.55 246.23 247.07 - 248.10 249.44 251.13 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09/06/2026/ 12:49:24.2\Z12\rPbSO4\rChi2 = 4.72" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +X | Date of run: 09/06/2026 / 12:49:24.2 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.rpa b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.rpa index 6e928b7a9..ea2572edf 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.rpa +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.rpa @@ -5373,3 +5373,729 @@ SOLV 6.54 8.53 10.03 SCOR 2.8394 SCOR1 4.62 3.96 3.62 -------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. 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Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:25:05.103 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 1 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 1 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38056 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.02603 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36173 0.50000 0 0 2 +SIGM 0.00032 0.00000 0.00042 0.04684 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03660 0.50000 0 0 3 +SIGM 0.00022 0.00000 0.00022 0.03772 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50416 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03545 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34351 1.00000 0 0 3 +SIGM 0.00013 0.00018 0.00016 0.02592 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467857718 0.005736095 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0032 -0.4141 0.0073 0.3882 0.0045 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0023 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00099 +RFAR 3.465 4.237 1.940 4.771 +RFAC 8.182 7.900 3.617 4.771 2876 +DEVA 2324. 0.8077 0.3065 1.908 +RFBR 3.465 4.237 1.940 4.771 +RFBC 8.182 7.900 3.617 4.771 2876 +DEVB 2324. 0.8077 0.3065 1.908 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.726 2.007 +REFL 199 104.59 136.52 160.50 +REFP 9 8 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.62 3.96 3.62 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:25:29.018 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 1 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 1 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38061 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.02602 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36180 0.50000 0 0 2 +SIGM 0.00032 0.00000 0.00042 0.04684 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03664 0.50000 0 0 3 +SIGM 0.00022 0.00000 0.00022 0.03772 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50420 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03545 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34357 1.00000 0 0 3 +SIGM 0.00013 0.00017 0.00016 0.02592 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467881441 0.005736064 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0032 -0.4141 0.0073 0.3882 0.0045 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0023 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00099 +RFAR 3.465 4.237 1.940 4.771 +RFAC 8.182 7.900 3.617 4.771 2876 +DEVA 2324. 0.8078 0.3065 1.908 +RFBR 3.465 4.237 1.940 4.771 +RFBC 8.182 7.900 3.617 4.771 2876 +DEVB 2324. 0.8078 0.3065 1.908 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.744 1.986 +REFL 199 104.59 136.52 160.50 +REFP 9 8 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.62 3.96 3.62 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 00:26:05.585 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38065 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.02602 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36186 0.50000 0 0 2 +SIGM 0.00032 0.00000 0.00042 0.04684 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03667 0.50000 0 0 3 +SIGM 0.00022 0.00000 0.00022 0.03772 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50423 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03544 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34361 1.00000 0 0 3 +SIGM 0.00013 0.00017 0.00016 0.02592 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467899561 0.005736060 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0032 -0.4141 0.0073 0.3882 0.0045 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0023 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00099 +RFAR 3.465 4.237 1.940 4.771 +RFAC 8.182 7.900 3.617 4.771 2876 +DEVA 2324. 0.8078 0.3065 1.908 +RFBR 3.465 4.237 1.940 4.771 +RFBC 8.182 7.900 3.617 4.771 2876 +DEVB 2324. 0.8078 0.3065 1.908 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.740 1.991 +REFL 199 104.59 136.52 160.50 +REFP 9 8 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.62 3.96 3.62 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 10:26:02.776 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38060 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.01844 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36184 0.50000 0 0 2 +SIGM 0.00031 0.00000 0.00041 0.04480 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03664 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00022 0.03393 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50420 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03186 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34355 1.00000 0 0 3 +SIGM 0.00012 0.00017 0.00016 0.01853 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.943 4.756 +RFAC 8.182 7.900 3.623 4.756 2885 +DEVA 2325. 0.8053 0.3065 1.901 +RFBR 3.465 4.237 1.943 4.756 +RFBC 8.182 7.900 3.623 4.756 2885 +DEVB 2325. 0.8053 0.3065 1.901 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.721 2.013 +REFL 199 104.59 136.52 160.50 +REFP 8 0 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.63 3.97 3.62 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:34:09.773 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38059 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.01752 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36187 0.50000 0 0 2 +SIGM 0.00031 0.00000 0.00041 0.04383 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03663 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00022 0.03373 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50419 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03151 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34352 1.00000 0 0 3 +SIGM 0.00012 0.00017 0.00016 0.01758 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.946 4.743 +RFAC 8.183 7.900 3.628 4.743 2893 +DEVA 2325. 0.8032 0.3065 1.896 +RFBR 3.465 4.237 1.946 4.743 +RFBC 8.183 7.900 3.628 4.743 2893 +DEVB 2325. 0.8032 0.3065 1.896 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.750 1.980 +REFL 199 104.59 136.52 160.50 +REFP 0 0 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.63 3.97 3.63 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:42:02.556 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.01752 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36190 0.50000 0 0 2 +SIGM 0.00031 0.00000 0.00041 0.04383 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03662 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00022 0.03373 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50418 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03152 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34349 1.00000 0 0 3 +SIGM 0.00012 0.00017 0.00016 0.01758 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.946 4.743 +RFAC 8.183 7.900 3.628 4.743 2893 +DEVA 2325. 0.8034 0.3065 1.896 +RFBR 3.465 4.237 1.946 4.743 +RFBC 8.183 7.900 3.628 4.743 2893 +DEVB 2325. 0.8034 0.3065 1.896 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.708 2.029 +REFL 199 104.59 136.52 160.50 +REFP 0 0 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.63 3.97 3.63 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:46:10.629 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.01752 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 2 +SIGM 0.00031 0.00000 0.00041 0.04383 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00022 0.03373 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03152 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 3 +SIGM 0.00012 0.00017 0.00016 0.01758 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.946 4.743 +RFAC 8.183 7.900 3.628 4.743 2893 +DEVA 2325. 0.8033 0.3065 1.896 +RFBR 3.465 4.237 1.946 4.743 +RFBC 8.183 7.900 3.628 4.743 2893 +DEVB 2325. 0.8033 0.3065 1.896 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.743 1.988 +REFL 199 104.59 136.52 160.50 +REFP 0 0 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.63 3.97 3.63 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:47:30.625 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 VA +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00010 0.00000 0.00016 0.01752 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36194 0.50000 0 0 2 +SIGM 0.00031 0.00000 0.00041 0.04383 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03660 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00022 0.03373 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 +SIGM 0.00021 0.00000 0.00026 0.03152 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34345 1.00000 0 0 3 +SIGM 0.00012 0.00017 0.00016 0.01758 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.946 4.743 +RFAC 8.183 7.900 3.628 4.743 2893 +DEVA 2325. 0.8033 0.3065 1.896 +RFBR 3.465 4.237 1.946 4.743 +RFBC 8.183 7.900 3.628 4.743 2893 +DEVB 2325. 0.8033 0.3065 1.896 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +EXRP 1.729 2.004 +REFL 199 104.59 136.52 160.50 +REFP 0 0 16 +SOLV 6.54 8.53 10.03 +SCOR 2.8388 +SCOR1 4.63 3.97 3.63 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:48:57.683 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 2 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.951 4.717 +RFAC 8.183 7.900 3.638 4.717 2909 +DEVA 2325. 0.7989 0.3065 1.885 +RFBR 3.465 4.237 1.951 4.717 +RFBC 8.183 7.900 3.638 4.717 2909 +DEVB 2325. 0.7989 0.3065 1.885 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:49:23.706 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 2 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.951 4.717 +RFAC 8.183 7.900 3.638 4.717 2909 +DEVA 2325. 0.7989 0.3065 1.885 +RFBR 3.465 4.237 1.951 4.717 +RFBC 8.183 7.900 3.638 4.717 2909 +DEVB 2325. 0.7989 0.3065 1.885 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +-------------------------------------------------------------------------------- +TITL PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) +FILES => PCR-file : pbso4 +FILES => DAT-files: pbso4 +DATE & TIME Date: 09/06/2026 Time: 12:49:24.047 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 1 7 8 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 0 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 2 1 0 1 0 4 0 0 2 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 6 1 1 0 0 1 1 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 1 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 2 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 2 6 0 0 1 +DATT 0 0 0.00 +PHAS1 PbSO4 +SPGR P n m a +NATM 5 +COND 0 0 0 0 +ATOM Pb 0.18754 0.25000 0.16709 1.38058 0.50000 0 0 1 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM S 0.06532 0.25000 0.68401 0.36192 0.50000 0 0 2 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O1 0.90822 0.25000 0.59542 2.03661 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O2 0.19390 0.25000 0.54359 1.50417 0.50000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +ATOM O3 0.08114 0.02713 0.80863 1.34347 1.00000 0 0 3 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 8.47799 5.39648 6.95772 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 1.467900038 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.1395 0.0000 -0.4141 0.0000 0.3882 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +XYPA 0.0000 0.0000 0.0864 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -0.14357 0.00000 +RFAR 3.465 4.237 1.951 4.717 +RFAC 8.183 7.900 3.638 4.717 2909 +DEVA 2325. 0.7989 0.3065 1.885 +RFBR 3.465 4.237 1.951 4.717 +RFBC 8.183 7.900 3.638 4.717 2909 +DEVB 2325. 0.7989 0.3065 1.885 +BRAG1 3.624 2.318 318.325 100.000 1213.030 1.000 +-------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sum b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sum index de519631a..6b5cd2eab 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 22:35:37.957 + Date: 09/06/2026 Time: 12:49:24.047 => PCR file code: pbso4 - => DAT file code: pbso4.dat -> Relative contribution: 1.0000 + => DAT file code: pbso4 -> Relative contribution: 1.0000 => Title: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -30,16 +30,16 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 6.328 g/cm3 - => Scor: 2.8394 + => Scor: 2.8388 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 33 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ - => Phase No. 1 PbSO4 VARY xyz b P n m a + => Phase No. 1 PbSO4 P n m a ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 217 @@ -48,28 +48,28 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Pb 0.18754( 10) 0.25000( 0) 0.16709( 16) 1.380( 26) 0.500( 0) 4 - S 0.06532( 31) 0.25000( 0) 0.68401( 41) 0.362( 46) 0.500( 0) 4 - O1 0.90822( 21) 0.25000( 0) 0.59542( 22) 2.036( 37) 0.500( 0) 4 - O2 0.19390( 20) 0.25000( 0) 0.54359( 26) 1.504( 35) 0.500( 0) 4 - O3 0.08114( 12) 0.02713( 17) 0.80863( 16) 1.343( 25) 1.000( 0) 8 + Pb 0.18754( 0) 0.25000( 0) 0.16709( 0) 1.381( 0) 0.500( 0) 4 + S 0.06532( 0) 0.25000( 0) 0.68401( 0) 0.362( 0) 0.500( 0) 4 + O1 0.90822( 0) 0.25000( 0) 0.59542( 0) 2.037( 0) 0.500( 0) 4 + O2 0.19390( 0) 0.25000( 0) 0.54359( 0) 1.504( 0) 0.500( 0) 4 + O3 0.08114( 0) 0.02713( 0) 0.80863( 0) 1.343( 0) 1.000( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 8.47799 0.00005 - 5.39648 0.00003 - 6.95771 0.00005 + 8.47799 0.00000 + 5.39648 0.00000 + 6.95772 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 1.467791200 0.005736221 + => overall scale factor : 1.467900 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.13950 0.00325 - -0.41407 0.00726 - 0.38823 0.00449 + => Halfwidth parameters : 0.13949 0.00000 + -0.41407 0.00000 + 0.38820 0.00000 => Preferred orientation: 0.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.00000 0.00000 @@ -77,7 +77,7 @@ 0.00000 0.00000 0.00000 0.00000 => X and y parameters : 0.00000 0.00000 - 0.08639 0.00228 + 0.08638 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -85,161 +85,53 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.1436 0.0010 - => Background Parameters (linear interpolation) ==> - 210.060 4.07474 - 196.597 2.94261 - 196.313 1.88602 - 189.613 1.29473 - 207.980 1.26351 - 202.087 0.676857 - 246.028 1.28011 - 224.762 1.96222 + => Zero-point: -0.1436 0.0000 => Cos(2theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => Cycle: 6 => MaxCycle:500 - => N-P+C: 2876 + => Cycle: 1 => MaxCycle:500 + => N-P+C: 2909 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 3.46 Rwp: 4.24 Rexp: 1.94 Chi2: 4.77 L.S. refinement + => Rp: 3.47 Rwp: 4.24 Rexp: 1.95 Chi2: 4.72 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 8.18 Rwp: 7.90 Rexp: 3.62 Chi2: 4.77 - => Deviance: 0.232E+04 Dev* : 0.8078 - => DW-Stat.: 0.3065 DW-exp: 1.9077 - => N-sigma of the GoF: 142.996 + => Rp: 8.18 Rwp: 7.90 Rexp: 3.64 Chi2: 4.72 + => Deviance: 0.233E+04 Dev* : 0.7989 + => DW-Stat.: 0.3065 DW-exp: 1.8848 + => N-sigma of the GoF: 141.756 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 2876 + => N-P+C: 2909 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 3.46 Rwp: 4.24 Rexp: 1.94 Chi2: 4.77 L.S. refinement + => Rp: 3.47 Rwp: 4.24 Rexp: 1.95 Chi2: 4.72 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 8.18 Rwp: 7.90 Rexp: 3.62 Chi2: 4.77 - => Deviance: 0.232E+04 Dev* : 0.8078 - => DW-Stat.: 0.3065 DW-exp: 1.9077 - => N-sigma of the GoF: 142.996 + => Rp: 8.18 Rwp: 7.90 Rexp: 3.64 Chi2: 4.72 + => Deviance: 0.233E+04 Dev* : 0.7989 + => DW-Stat.: 0.3065 DW-exp: 1.8848 + => N-sigma of the GoF: 141.756 - => Global user-weigthed Chi2 (Bragg contrib.): 4.77 + => Global user-weigthed Chi2 (Bragg contrib.): 4.72 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- - => Phase: 1 PbSO4 VARY xyz b BKG blue - => Bragg R-factor: 3.62 Vol: 318.325( 0.003) Fract(%): 100.00( 0.55) + => Phase: 1 PbSO4 + => Bragg R-factor: 3.62 Vol: 318.325( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 2.32 ATZ: 1213.030 Brindley: 1.0000 - - ---------------------------------------------------- - - ANALYSIS OF THE REFINEMENT FOR PATTERN # 1 - - ---------------------------------------------------- - - - => GLOBAL INDICATORS: - - The first and last reflections appears at: - 2theta(degrees)/T.O.F(microsecs)/Energy(KeV) => 20.477 155.364 - s (angstroms-1) => 0.1859 1.0219 - D (angstroms ) => 5.3784 0.9785 - sin(theta/lamb) => 0.0930 0.5110 - Q (angstroms-1) => 2.3365 12.8421 - - The average FWHM is: 0.4988 Fwhm(av)/step = 9.9763 - - => Sum(Yiobs-Yical): -956.59 1576.67 848.44 620.33 <- Four regions - Total -> 2088.85 - - Expected Rp (background uncorrected): 1.70 Observed-> 3.46 - Expected cRp(background corrected): 4.01 Observed-> 8.18 - -> Ratio Rp/Exp=cRp/cExp: 2.04 - Weighted Average Bragg R-factor: 3.62 - Weighted Average RF-factor: 2.32 - Reduced Chi-square : 4.77 - - => Total number of "independent" reflections: 199 - Effective number (account for resolution) of reflections: - at level p=1.00 : 104.6 - at level p=0.50 : 136.5 - at level p=0.25 : 160.5 - - A reflection contributes as x/(x+nearest), where "x" - is the fraction of the total area of the current phase and - "nearest" is the number of adjacent reflections verifying the formula: - - Postn-p*FWHM <= Postn(adjacent) <= Postn+p*FWHM - - "nearest" is weighted by the corresponding "x(s)" - - => Number of global refined parameters: 9 - Number of profile refined parameters: 8 - Number of intensity-affecting refined parameters: 16 - (Preferred orientation belongs to this class) - - => (Effective Number of reflections)/(Number of intensity parameters)= refni - Ratio ( Optimistic view,p=0.25): 10.0 - Ratio (Pessimistic view,p=1.00): 6.5 - Ratio ( Eclectic view,p=0.50): 8.5 - - => PHASE DEPENDENT INDICATORS: - - => Positions and FWHM of the sharpest reflection - - Phase 2Theta/TOF FWHM Q DQ Delta Dd/d(%) - - 1 108.52 0.3723 5.3346 0.01247 0.00872 0.234 - - Q ,DQ(FWHM in Q-space) and Delta are given in 1/angstroms - Delta is the expected step between consecutive reflections at Q - - Phase %Cont Nintdp Nprofp Nref Enref(Effective) - R:p=1 R:p=1/2 R:p=1/4 - 1 100.00 16 8 199 104.59 136.52 160.50 - 6.54 8.53 10.03 - Where: - %Cont: percentage of the total integrated intensity (100x) - Nintdp: Number of intensity-affecting refined parameters - Nprofp: Number of profile refined parameters - Nref: Number "independent" contributing reflections - Enref: Effective Number of reflections for each p-value -R:p=1/n: Ratio Enref(Effective)/Nintdp <- "Solvability Index" - - - => ANALYSIS OF STANDARD DEVIATIONS - - Phase: 1 Degrees of freedom for p=1, 1/2, 1/4: 88.59 120.52 144.50 - Chi2 based on integrated intensities: 101.86 74.88 62.45 - Calculated with Scott'S FORMULA : 123.24 90.85 75.94 - - => Standard deviations concern the PRECISION of parameters and - represent ACCURACY only if there is no systematic errors - A better estimate of the accuracy of structural parameters - is obtained multiplying sigmas by the parameter SCOR - -> SCOR = 2.8394 { Berar'S FORMULA} - -> SCOR = 3.1585 {Pawley'S FORMULA} - -> Application of modified Scott'S FORMULA - SCOR(p=1,1/2,1/4) = 4.62 3.96 3.62 - SCOR(expected Si) = 5.0825 4.3639 3.9897 - Warning! Do not take into account Scott'S SCOR - These indicators are under test.... - - => ANALYSIS OF CORRELATED PARAMETERS - - -> The number of correlated parameters is : 0 - - => Your refinement seems to be rather good! - - CPU Time: 1.281 seconds - 0.021 minutes + CPU Time: 0.289 seconds + 0.005 minutes - => Run finished at: Date: 06/06/2026 Time: 22:35:39.236 + => Run finished at: Date: 09/06/2026 Time: 12:49:24.338 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sym b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sym index 5a450ff6c..c350725a0 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sym +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4.sym @@ -71,8 +71,8 @@ -> Information on Atom: Pb at position: 0.18754 0.25000 0.16709 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 171.00 0.00 181.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: Pb @@ -84,8 +84,8 @@ -> Information on Atom: S at position: 0.06532 0.25000 0.68401 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 191.00 0.00 201.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: S @@ -97,8 +97,8 @@ -> Information on Atom: O1 at position: 0.90822 0.25000 0.59542 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 211.00 0.00 221.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: O1 @@ -110,8 +110,8 @@ -> Information on Atom: O2 at position: 0.19390 0.25000 0.54359 Multiplicity: 4 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/2,z m x,1/4,z - Codes for atom coordinates (Automatic Constraints): 231.00 0.00 241.00 + Operator 2: x,-y+1/2,z m x,1/4,z + Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 --> Complete orbit of the atom: O2 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.fst b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.fst index 860b91118..c22197779 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.fst +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.fst @@ -1,9 +1,8 @@ ! FILE for FullProf Studio: generated automatically by FullProf -!Title: PbSO4 VARY xyz b BKG blue +!Title: PbSO4 SPACEG P n m a -CELL 8.477994 5.396484 6.957715 90.0000 90.0000 90.0000 +CELL 8.477992 5.396482 6.957715 90.0000 90.0000 90.0000 box -0.25 1.25 -0.15 1.15 -0.15 1.15 -BKG 0.00 0.00 1.00 1.00 ATOM Pb Pb 0.18754 0.25000 0.16709 color 0.00 1.00 1.00 1.00 ATOM S S 0.06532 0.25000 0.68401 radius 0.5 color 0.00 1.00 0.00 1.00 ATOM O1 O 0.90822 0.25000 0.59542 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.sub b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.sub index 541115358..10a359530 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.sub +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso41.sub @@ -1,4 +1,4 @@ - 10.1436 0.050000 155.5936 ! Phase No: 1 PbSO4 V + 10.1436 0.050000 155.5936 ! Phase No: 1 PbSO4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -48,21 +48,21 @@ 515 590 650 686 694 671 622 553 473 390 311 240 180 133 97 72 56 48 45 48 56 67 82 99 118 136 152 164 169 167 - 159 145 127 108 88 70 55 42 32 25 + 159 145 127 108 88 70 55 42 32 24 19 16 13 12 11 10 10 10 10 10 10 11 11 11 12 12 13 14 14 16 - 17 19 21 25 31 40 54 76 108 154 - 216 296 396 513 640 770 890 987 1048 1063 + 17 19 21 25 31 40 54 76 108 153 + 216 296 396 512 640 770 890 987 1048 1063 1030 953 846 720 590 466 356 263 190 135 95 67 49 37 29 24 21 19 17 16 15 14 13 13 12 12 12 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 14 15 15 16 18 19 21 24 28 34 44 60 83 118 167 234 320 - 426 549 681 813 932 1022 1072 1072 1022 932 - 814 683 554 435 336 258 205 175 168 181 - 213 262 324 395 467 536 590 625 633 615 - 573 513 442 367 294 229 173 128 93 67 + 426 549 681 813 932 1023 1072 1072 1022 932 + 814 683 554 435 335 258 205 175 168 181 + 213 262 324 395 467 536 591 625 633 615 + 574 513 442 367 294 229 173 128 93 67 49 37 28 23 20 18 16 16 15 15 15 15 15 15 15 14 13 13 12 11 10 9 8 8 7 7 7 6 6 6 @@ -72,7 +72,7 @@ 8 8 8 9 9 9 10 10 11 12 12 13 14 15 17 19 22 26 33 44 60 85 122 172 239 323 423 533 645 749 - 832 882 890 855 785 688 579 468 365 276 + 832 882 890 856 785 689 579 468 365 276 203 148 109 84 70 65 69 80 98 121 149 178 206 230 245 249 240 222 196 166 136 108 83 64 49 38 30 26 23 21 @@ -80,21 +80,21 @@ 69 96 133 184 248 324 408 494 573 634 669 669 636 576 499 416 336 267 213 177 160 162 182 216 263 316 371 419 453 467 - 458 428 382 328 272 221 177 144 124 118 + 458 428 383 328 272 221 177 144 124 118 126 152 196 260 347 452 573 699 818 916 977 991 957 885 793 700 625 584 588 645 - 754 907 1090 1281 1452 1575 1626 1592 1479 1310 + 754 907 1090 1281 1452 1575 1626 1592 1480 1310 1109 904 716 558 441 365 330 329 356 402 457 510 553 576 577 555 517 468 415 361 308 259 215 176 144 118 97 82 71 64 60 59 59 62 68 78 94 120 162 227 - 323 459 641 869 1137 1427 1714 1964 2138 2204 - 2150 1986 1745 1462 1175 911 687 514 393 323 - 301 322 386 493 639 821 1028 1247 1454 1626 - 1740 1779 1737 1618 1438 1223 997 781 591 434 + 323 459 641 869 1137 1427 1715 1964 2138 2205 + 2150 1987 1745 1463 1175 911 687 514 393 323 + 300 322 386 493 639 821 1028 1247 1454 1627 + 1740 1779 1737 1618 1439 1223 997 781 591 434 311 221 158 115 88 70 59 52 48 45 43 42 42 44 48 56 70 92 125 172 - 235 311 399 492 580 650 690 692 655 586 + 234 311 399 492 580 650 690 692 655 587 499 406 315 236 171 121 85 60 44 34 27 23 20 18 17 16 15 14 13 13 12 12 11 11 11 11 10 10 11 11 @@ -128,8 +128,8 @@ 34 25 18 14 12 11 10 10 10 10 10 10 11 11 12 12 13 14 15 16 18 20 22 25 29 34 43 58 81 118 - 174 252 355 481 621 763 887 972 1007 993 - 945 879 806 727 641 548 451 357 273 202 + 174 252 355 480 621 763 887 972 1007 993 + 945 879 806 727 642 548 451 357 273 202 145 103 73 53 40 32 27 23 21 19 18 18 17 18 19 21 23 25 27 28 28 27 24 21 18 16 14 13 12 12 @@ -144,34 +144,34 @@ 83 105 127 147 161 168 169 167 164 159 153 142 126 106 86 67 51 39 30 24 20 18 17 17 17 18 19 21 23 28 - 35 48 69 102 148 211 287 370 449 507 - 529 508 450 372 290 213 151 104 72 51 - 39 33 29 28 29 30 32 34 37 42 + 35 48 69 101 148 211 287 370 449 507 + 529 508 451 372 290 213 151 104 72 51 + 39 32 29 28 29 30 32 34 37 42 51 65 86 115 150 188 222 246 252 239 210 175 141 112 93 85 85 92 102 112 118 118 115 111 110 118 134 160 193 230 - 265 296 320 343 366 387 399 394 365 318 + 265 296 320 343 366 387 399 394 366 318 262 205 156 118 93 82 84 100 130 173 228 289 345 385 397 375 328 268 208 155 113 83 63 52 46 43 42 43 44 46 48 52 58 69 88 118 165 236 336 466 - 622 791 950 1077 1149 1155 1099 1007 910 827 + 622 790 950 1077 1149 1155 1099 1007 910 827 763 711 656 585 498 403 312 233 171 126 95 75 64 58 55 54 56 59 66 77 - 92 112 138 171 215 275 357 471 620 797 - 980 1136 1225 1223 1136 990 818 651 514 422 - 379 381 420 479 538 573 564 512 430 339 + 92 112 138 171 215 274 357 471 620 797 + 980 1136 1225 1223 1136 991 819 651 514 422 + 379 381 420 479 538 573 565 512 430 339 253 181 128 90 66 51 42 37 33 31 30 29 30 33 39 48 62 80 101 122 138 146 142 129 112 96 83 75 70 67 62 56 48 40 33 27 23 20 18 17 17 17 18 19 21 24 29 38 50 66 86 108 128 143 147 143 134 125 120 120 - 124 129 132 131 132 140 166 217 302 425 - 580 751 908 1008 1016 928 776 603 440 305 + 124 129 132 131 132 140 165 217 302 425 + 580 751 908 1008 1016 928 777 603 440 305 206 138 96 71 56 47 42 39 37 36 37 38 43 51 66 92 130 183 250 323 - 390 434 439 403 339 264 195 137 95 67 + 390 434 439 403 339 264 195 137 95 66 49 38 32 29 27 27 26 27 28 30 33 39 50 68 98 145 210 292 384 471 530 539 496 416 324 237 166 115 81 61 @@ -184,35 +184,35 @@ 140 153 152 137 114 90 69 54 45 40 40 41 43 44 43 41 38 36 35 35 37 39 43 48 56 67 83 106 136 175 - 224 286 368 483 648 875 1156 1455 1706 1821 - 1746 1513 1207 904 653 472 362 306 286 280 + 224 286 368 482 647 874 1155 1455 1706 1821 + 1747 1514 1207 905 653 472 362 306 286 280 270 251 223 193 163 135 109 88 70 56 46 39 34 31 29 28 29 32 37 45 56 71 87 101 110 113 108 98 88 80 73 67 58 49 40 32 27 23 20 19 19 19 18 17 16 14 13 12 12 12 12 12 13 14 15 17 18 19 20 20 - 21 22 24 28 35 46 66 96 137 190 + 21 22 24 28 35 46 66 95 137 190 248 301 335 337 311 272 235 208 190 176 160 138 114 92 75 65 61 63 69 78 89 101 117 140 172 210 246 269 267 238 195 148 108 76 53 39 30 24 21 19 18 17 17 16 16 16 16 17 17 18 - 19 20 21 23 26 30 35 43 54 70 - 94 128 174 234 309 395 483 550 571 534 - 456 365 282 222 186 175 179 190 195 187 + 19 20 21 23 26 30 35 42 54 70 + 94 128 174 234 309 395 483 550 571 535 + 456 365 282 221 186 175 179 190 195 187 166 139 114 95 86 89 102 126 158 191 216 223 209 179 145 113 88 70 61 58 - 62 73 96 132 187 262 351 443 516 545 - 516 443 352 265 195 144 114 102 108 131 - 172 232 307 386 453 483 463 401 320 240 + 62 73 96 132 187 261 351 443 516 545 + 516 443 352 266 195 144 114 102 108 131 + 172 232 306 386 453 483 463 401 320 240 172 121 86 63 51 44 43 45 51 60 70 81 88 89 83 72 59 48 39 33 - 30 30 33 39 50 63 80 96 107 110 + 30 30 33 39 49 63 80 96 107 110 102 88 71 56 43 34 28 25 23 23 23 23 24 25 27 29 32 36 42 50 - 63 82 110 152 210 287 381 487 594 687 - 741 732 658 544 423 315 231 175 145 138 + 63 82 110 151 210 287 381 486 594 687 + 742 733 658 545 423 315 231 175 145 138 150 176 212 249 276 281 261 223 179 137 102 76 58 46 39 35 32 31 31 31 32 35 39 47 60 81 111 151 200 253 @@ -222,13 +222,13 @@ 62 80 106 139 181 228 274 313 337 338 313 269 220 175 139 115 102 99 105 117 135 157 184 219 266 327 398 468 519 533 - 501 436 357 281 216 170 142 131 138 158 + 501 436 357 281 216 169 141 131 138 158 190 229 269 301 319 320 312 303 302 308 316 317 302 270 227 182 141 106 80 61 48 39 34 30 28 26 25 24 23 22 22 22 22 23 24 26 29 32 36 40 43 46 48 48 49 50 55 63 78 101 - 134 179 235 299 365 421 455 457 430 388 + 134 179 235 299 365 421 455 457 431 388 340 297 262 238 224 216 210 203 199 198 203 215 232 251 266 271 264 247 221 191 160 131 108 90 77 70 69 72 81 98 @@ -238,25 +238,25 @@ 60 58 57 60 66 77 93 117 149 190 240 295 350 398 429 436 420 388 352 320 300 294 302 321 348 373 389 388 368 334 - 294 254 220 194 178 172 174 186 207 237 - 278 328 385 442 490 520 523 499 452 393 + 294 254 220 194 178 171 174 186 207 237 + 278 328 385 442 490 520 524 499 452 393 329 268 212 166 129 101 80 66 57 50 47 45 45 47 50 55 62 70 81 93 107 122 139 158 180 205 233 261 285 299 301 287 261 228 192 157 125 99 77 61 49 40 34 29 26 24 22 20 19 18 18 17 17 16 16 16 16 16 16 16 - 17 17 17 17 17 18 18 18 19 20 + 17 17 17 17 17 17 18 18 19 20 21 22 23 25 28 31 36 42 51 63 - 79 100 126 158 196 239 285 332 374 408 - 430 439 435 422 400 371 335 296 255 214 + 79 99 126 158 196 239 285 331 374 408 + 430 439 436 422 400 371 336 296 255 214 178 145 118 95 77 63 53 45 40 36 34 32 31 31 31 32 33 34 36 38 - 40 43 46 51 57 65 76 91 111 136 - 168 204 245 289 334 376 410 433 441 433 + 40 43 46 51 56 65 76 91 111 136 + 167 204 245 289 334 376 410 433 441 433 411 379 341 302 265 233 207 188 176 171 173 180 191 207 225 246 269 291 310 325 - 331 328 315 293 266 234 203 172 143 118 + 331 328 315 293 266 235 203 172 143 118 96 78 63 52 43 37 32 28 25 23 22 21 20 20 20 20 20 21 22 23 24 25 27 28 29 31 32 33 34 35 @@ -277,7 +277,7 @@ 114 104 96 90 85 81 79 77 76 75 75 74 73 72 71 70 68 67 66 66 65 66 66 67 69 70 72 74 76 78 - 79 80 79 78 77 74 71 68 64 59 + 79 80 79 79 77 74 71 68 64 59 55 51 47 43 39 36 33 30 28 27 25 24 24 24 25 26 27 29 32 35 38 42 46 51 56 62 68 74 81 87 @@ -288,5 +288,5 @@ 13 13 13 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 21 22 23 - 24 26 28 29 31 34 36 39 42 45 + 24 26 27 29 31 34 36 39 42 45 48 52 56 61 66 71 77 83 89 0 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.cfl b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.cfl index 471549b7b..08b5a3309 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.cfl +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.cfl @@ -1,16 +1,16 @@ ! -Title CFL-file generated from FullProf for phase: PbSO4 VARY xyz b BKG blue +Title CFL-file generated from FullProf for phase: PbSO4 ! -Cell 8.47799(5) 5.39648(3) 6.95771(5) 90.0000 90.0000 90.0000 +Cell 8.47799 5.39648 6.95772 90.0000 90.0000 90.0000 ! SpGR P n m a ! ! Atom-strings in the order: Label, Species, x, y, z, Biso, Occ [,2*Spin, charge] -Atom Pb PB+2 0.18754(10) 0.25000 0.16709(16) 1.38(3) 0.50000 -Atom S S+6 0.0653(3) 0.25000 0.6840(4) 0.36(5) 0.50000 -Atom O1 O-2 0.9082(2) 0.25000 0.5954(2) 2.04(4) 0.50000 -Atom O2 O-2 0.1939(2) 0.25000 0.5436(3) 1.50(4) 0.50000 -Atom O3 O-2 0.08114(13) 0.02713(18) 0.80863(16) 1.34(3) 1.00000 +Atom Pb PB+2 0.18754 0.25000 0.16709 1.38058 0.50000 +Atom S S+6 0.06532 0.25000 0.68401 0.36192 0.50000 +Atom O1 O-2 0.90822 0.25000 0.59542 2.03661 0.50000 +Atom O2 O-2 0.19390 0.25000 0.54359 1.50417 0.50000 +Atom O3 O-2 0.08114 0.02713 0.80863 1.34347 1.00000 ! ! Bond_STR instructions DISTANCE diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.dis b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.dis index c71cf3edb..2b5578f09 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.dis +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1.dis @@ -13,18 +13,18 @@ => Content of the FullProf generated CFL file: ! - Title CFL-file generated from FullProf for phase: PbSO4 VARY xyz b BKG blue + Title CFL-file generated from FullProf for phase: PbSO4 ! - Cell 8.47799(5) 5.39648(3) 6.95771(5) 90.0000 90.0000 90.0000 + Cell 8.47799 5.39648 6.95772 90.0000 90.0000 90.0000 ! SpGR P n m a ! ! Atom-strings in the order: Label, Species, x, y, z, Biso, Occ [,2*Spin, charge] - Atom Pb PB+2 0.18754(10) 0.25000 0.16709(16) 1.38(3) 0.50000 - Atom S S+6 0.0653(3) 0.25000 0.6840(4) 0.36(5) 0.50000 - Atom O1 O-2 0.9082(2) 0.25000 0.5954(2) 2.04(4) 0.50000 - Atom O2 O-2 0.1939(2) 0.25000 0.5436(3) 1.50(4) 0.50000 - Atom O3 O-2 0.08114(13) 0.02713(18) 0.80863(16) 1.34(3) 1.00000 + Atom Pb PB+2 0.18754 0.25000 0.16709 1.38058 0.50000 + Atom S S+6 0.06532 0.25000 0.68401 0.36192 0.50000 + Atom O1 O-2 0.90822 0.25000 0.59542 2.03661 0.50000 + Atom O2 O-2 0.19390 0.25000 0.54359 1.50417 0.50000 + Atom O3 O-2 0.08114 0.02713 0.80863 1.34347 1.00000 ! ! Bond_STR instructions DISTANCE @@ -42,7 +42,7 @@ a = 8.4780 b = 5.3965 c = 6.9577 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 318.3243 + Direct Cell Volume = 318.3248 => Reciprocal cell parameters: @@ -55,13 +55,13 @@ GD GR 71.8763 0.0000 0.0000 0.013913 0.000000 0.000000 0.0000 29.1220 0.0000 0.000000 0.034338 0.000000 - 0.0000 0.0000 48.4097 0.000000 0.000000 0.020657 + 0.0000 0.0000 48.4099 0.000000 0.000000 0.020657 => Cartesian frame: z // c; y is in the bc-plane; x is along y ^ z = a* Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix Cr_Orth_cel Orth_Cr_cel - 8.4780 0.0000 0.0000 0.117952 -0.000000 -0.000000 + 8.4780 0.0000 0.0000 0.117953 -0.000000 -0.000000 0.0000 5.3965 0.0000 0.000000 0.185306 -0.000000 0.0000 0.0000 6.9577 0.000000 0.000000 0.143725 @@ -123,11 +123,11 @@ Atom Chem x/a y/b z/c Biso Occ Mult =========================================================================== - Pb Pb 0.1875 0.2500 0.1671 1.3800 0.5000 4 None - S S 0.0653 0.2500 0.6840 0.3600 0.5000 4 None - O1 O 0.9082 0.2500 0.5954 2.0400 0.5000 4 None - O2 O 0.1939 0.2500 0.5436 1.5000 0.5000 4 None - O3 O 0.0811 0.0271 0.8086 1.3400 1.0000 8 None + Pb Pb 0.1875 0.2500 0.1671 1.3806 0.5000 4 None + S S 0.0653 0.2500 0.6840 0.3619 0.5000 4 None + O1 O 0.9082 0.2500 0.5954 2.0366 0.5000 4 None + O2 O 0.1939 0.2500 0.5436 1.5042 0.5000 4 None + O3 O 0.0811 0.0271 0.8086 1.3435 1.0000 8 None ------------------------------------------------------------------- @@ -140,20 +140,20 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 1 2 4 ( Pb )-( S ): 3.4184(16) 0.4347 -0.2500 0.1840 (0,0,-1) -x+1/2,-y,z+1/2 - 1 2 4 ( Pb )-( S ): 3.4184(16) 0.4347 0.7500 0.1840 (0,1,-1) -x+1/2,-y,z+1/2 - 1 3 2 ( Pb )-( O1 ): 2.6144(18) 0.4082 0.2500 -0.0954 (-1,0,0) x+1/2,-y+1/2,-z+1/2 - 1 3 3 ( Pb )-( O1 ): 3.2665(10) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 1 3 3 ( Pb )-( O1 ): 3.2665(10) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 1 4 1 ( Pb )-( O2 ): 2.620(2) 0.1939 0.2500 0.5436 (0,0,0) x,y,z - 1 4 4 ( Pb )-( O2 ): 3.0048(9) 0.3061 -0.2500 0.0436 (0,0,-1) -x+1/2,-y,z+1/2 - 1 4 4 ( Pb )-( O2 ): 3.0048(9) 0.3061 0.7500 0.0436 (0,1,-1) -x+1/2,-y,z+1/2 - 1 5 1 ( Pb )-( O3 ): 2.9121(15) 0.0811 0.0271 -0.1914 (0,0,-1) x,y,z - 1 5 3 ( Pb )-( O3 ): 2.7302(13) -0.0811 0.5271 0.1914 (0,0,1) -x,y+1/2,-z - 1 5 4 ( Pb )-( O3 ): 2.6556(13) 0.4189 -0.0271 0.3086 (0,0,-1) -x+1/2,-y,z+1/2 - 1 5 5 ( Pb )-( O3 ): 2.7302(13) -0.0811 -0.0271 0.1914 (0,0,1) -x,-y,-z - 1 5 6 ( Pb )-( O3 ): 2.6556(13) 0.4189 0.5271 0.3086 (0,0,-1) -x+1/2,y+1/2,z+1/2 - 1 5 7 ( Pb )-( O3 ): 2.9121(15) 0.0811 0.4729 -0.1914 (0,0,-1) x,-y+1/2,z + 1 2 4 ( Pb )-( S ): 3.41825 0.4347 -0.2500 0.1840 (0,0,-1) -x+1/2,-y,z+1/2 + 1 2 4 ( Pb )-( S ): 3.41825 0.4347 0.7500 0.1840 (0,1,-1) -x+1/2,-y,z+1/2 + 1 3 2 ( Pb )-( O1 ): 2.61464 0.4082 0.2500 -0.0954 (-1,0,0) x+1/2,-y+1/2,-z+1/2 + 1 3 3 ( Pb )-( O1 ): 3.26650 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 1 3 3 ( Pb )-( O1 ): 3.26650 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 1 4 1 ( Pb )-( O2 ): 2.62014 0.1939 0.2500 0.5436 (0,0,0) x,y,z + 1 4 4 ( Pb )-( O2 ): 3.00486 0.3061 -0.2500 0.0436 (0,0,-1) -x+1/2,-y,z+1/2 + 1 4 4 ( Pb )-( O2 ): 3.00486 0.3061 0.7500 0.0436 (0,1,-1) -x+1/2,-y,z+1/2 + 1 5 1 ( Pb )-( O3 ): 2.91214 0.0811 0.0271 -0.1914 (0,0,-1) x,y,z + 1 5 3 ( Pb )-( O3 ): 2.73017 -0.0811 0.5271 0.1914 (0,0,1) -x,y+1/2,-z + 1 5 4 ( Pb )-( O3 ): 2.65564 0.4189 -0.0271 0.3086 (0,0,-1) -x+1/2,-y,z+1/2 + 1 5 5 ( Pb )-( O3 ): 2.73017 -0.0811 -0.0271 0.1914 (0,0,1) -x,-y,-z + 1 5 6 ( Pb )-( O3 ): 2.65564 0.4189 0.5271 0.3086 (0,0,-1) -x+1/2,y+1/2,z+1/2 + 1 5 7 ( Pb )-( O3 ): 2.91214 0.0811 0.4729 -0.1914 (0,0,-1) x,-y+1/2,z ------------------------------------------------------------------- @@ -166,15 +166,15 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 2 1 4 ( S )-( Pb ): 3.4184(16) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 2 1 4 ( S )-( Pb ): 3.4184(16) 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 - 2 3 1 ( S )-( O1 ): 1.468(3) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 2 3 2 ( S )-( O1 ): 3.287(3) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 2 3 3 ( S )-( O1 ): 3.3332(18) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 2 3 3 ( S )-( O1 ): 3.3332(18) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 2 4 1 ( S )-( O2 ): 1.464(3) 0.1939 0.2500 0.5436 (0,0,0) x,y,z - 2 5 1 ( S )-( O3 ): 1.4888(19) 0.0811 0.0271 0.8086 (0,0,0) x,y,z - 2 5 7 ( S )-( O3 ): 1.4888(19) 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z + 2 1 4 ( S )-( Pb ): 3.41825 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 2 1 4 ( S )-( Pb ): 3.41825 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 + 2 3 1 ( S )-( O1 ): 1.46761 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 2 3 2 ( S )-( O1 ): 3.28732 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 2 3 3 ( S )-( O1 ): 3.33327 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 2 3 3 ( S )-( O1 ): 3.33327 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 2 4 1 ( S )-( O2 ): 1.46385 0.1939 0.2500 0.5436 (0,0,0) x,y,z + 2 5 1 ( S )-( O3 ): 1.48873 0.0811 0.0271 0.8086 (0,0,0) x,y,z + 2 5 7 ( S )-( O3 ): 1.48873 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z ------------------------------------------------------------------- @@ -187,25 +187,25 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 3 1 2 ( O1 )-( Pb ): 2.6144(18) 0.6875 0.2500 0.3329 (0,0,0) x+1/2,-y+1/2,-z+1/2 - 3 1 3 ( O1 )-( Pb ): 3.2665(10) 0.8125 -0.2500 0.8329 (1,-1,1) -x,y+1/2,-z - 3 1 3 ( O1 )-( Pb ): 3.2665(10) 0.8125 0.7500 0.8329 (1,0,1) -x,y+1/2,-z - 3 2 1 ( O1 )-( S ): 1.468(3) 1.0653 0.2500 0.6840 (1,0,0) x,y,z - 3 2 2 ( O1 )-( S ): 3.287(3) 0.5653 0.2500 0.8160 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 2 3 ( O1 )-( S ): 3.3332(18) 0.9347 -0.2500 0.3160 (1,-1,1) -x,y+1/2,-z - 3 2 3 ( O1 )-( S ): 3.3332(18) 0.9347 0.7500 0.3160 (1,0,1) -x,y+1/2,-z - 3 3 3 ( O1 )-( O1 ): 3.3861(13) 1.0918 -0.2500 0.4046 (2,-1,1) -x,y+1/2,-z - 3 3 3 ( O1 )-( O1 ): 3.3861(13) 1.0918 0.7500 0.4046 (2,0,1) -x,y+1/2,-z - 3 4 1 ( O1 )-( O2 ): 2.449(2) 1.1939 0.2500 0.5436 (1,0,0) x,y,z - 3 4 2 ( O1 )-( O2 ): 3.100(2) 0.6939 0.2500 0.9564 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 4 3 ( O1 )-( O2 ): 2.9942(11) 0.8061 -0.2500 0.4564 (1,-1,1) -x,y+1/2,-z - 3 4 3 ( O1 )-( O2 ): 2.9942(11) 0.8061 0.7500 0.4564 (1,0,1) -x,y+1/2,-z - 3 5 1 ( O1 )-( O3 ): 2.4078(17) 1.0811 0.0271 0.8086 (1,0,0) x,y,z - 3 5 2 ( O1 )-( O3 ): 3.0953(19) 0.5811 0.4729 0.6914 (0,0,1) x+1/2,-y+1/2,-z+1/2 - 3 5 3 ( O1 )-( O3 ): 3.1855(16) 0.9189 0.5271 0.1914 (1,0,1) -x,y+1/2,-z - 3 5 5 ( O1 )-( O3 ): 3.1855(16) 0.9189 -0.0271 0.1914 (1,0,1) -x,-y,-z - 3 5 7 ( O1 )-( O3 ): 2.4078(17) 1.0811 0.4729 0.8086 (1,0,0) x,-y+1/2,z - 3 5 8 ( O1 )-( O3 ): 3.0953(19) 0.5811 0.0271 0.6914 (0,0,1) x+1/2,y,-z+1/2 + 3 1 2 ( O1 )-( Pb ): 2.61464 0.6875 0.2500 0.3329 (0,0,0) x+1/2,-y+1/2,-z+1/2 + 3 1 3 ( O1 )-( Pb ): 3.26650 0.8125 -0.2500 0.8329 (1,-1,1) -x,y+1/2,-z + 3 1 3 ( O1 )-( Pb ): 3.26650 0.8125 0.7500 0.8329 (1,0,1) -x,y+1/2,-z + 3 2 1 ( O1 )-( S ): 1.46761 1.0653 0.2500 0.6840 (1,0,0) x,y,z + 3 2 2 ( O1 )-( S ): 3.28732 0.5653 0.2500 0.8160 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 2 3 ( O1 )-( S ): 3.33327 0.9347 -0.2500 0.3160 (1,-1,1) -x,y+1/2,-z + 3 2 3 ( O1 )-( S ): 3.33327 0.9347 0.7500 0.3160 (1,0,1) -x,y+1/2,-z + 3 3 3 ( O1 )-( O1 ): 3.38606 1.0918 -0.2500 0.4046 (2,-1,1) -x,y+1/2,-z + 3 3 3 ( O1 )-( O1 ): 3.38606 1.0918 0.7500 0.4046 (2,0,1) -x,y+1/2,-z + 3 4 1 ( O1 )-( O2 ): 2.44869 1.1939 0.2500 0.5436 (1,0,0) x,y,z + 3 4 2 ( O1 )-( O2 ): 3.10000 0.6939 0.2500 0.9564 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 4 3 ( O1 )-( O2 ): 2.99425 0.8061 -0.2500 0.4564 (1,-1,1) -x,y+1/2,-z + 3 4 3 ( O1 )-( O2 ): 2.99425 0.8061 0.7500 0.4564 (1,0,1) -x,y+1/2,-z + 3 5 1 ( O1 )-( O3 ): 2.40756 1.0811 0.0271 0.8086 (1,0,0) x,y,z + 3 5 2 ( O1 )-( O3 ): 3.09542 0.5811 0.4729 0.6914 (0,0,1) x+1/2,-y+1/2,-z+1/2 + 3 5 3 ( O1 )-( O3 ): 3.18559 0.9189 0.5271 0.1914 (1,0,1) -x,y+1/2,-z + 3 5 5 ( O1 )-( O3 ): 3.18559 0.9189 -0.0271 0.1914 (1,0,1) -x,-y,-z + 3 5 7 ( O1 )-( O3 ): 2.40756 1.0811 0.4729 0.8086 (1,0,0) x,-y+1/2,z + 3 5 8 ( O1 )-( O3 ): 3.09542 0.5811 0.0271 0.6914 (0,0,1) x+1/2,y,-z+1/2 ------------------------------------------------------------------- @@ -218,18 +218,18 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 4 1 1 ( O2 )-( Pb ): 2.620(2) 0.1875 0.2500 0.1671 (0,0,0) x,y,z - 4 1 4 ( O2 )-( Pb ): 3.0048(9) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 4 1 4 ( O2 )-( Pb ): 3.0048(9) 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 - 4 2 1 ( O2 )-( S ): 1.464(3) 0.0653 0.2500 0.6840 (0,0,0) x,y,z - 4 3 1 ( O2 )-( O1 ): 2.449(2) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 4 3 2 ( O2 )-( O1 ): 3.100(2) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 4 3 3 ( O2 )-( O1 ): 2.9942(11) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 4 3 3 ( O2 )-( O1 ): 2.9942(11) 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z - 4 5 1 ( O2 )-( O3 ): 2.400(2) 0.0811 0.0271 0.8086 (0,0,0) x,y,z - 4 5 4 ( O2 )-( O3 ): 2.9235(19) 0.4189 -0.0271 0.3086 (0,0,-1) -x+1/2,-y,z+1/2 - 4 5 6 ( O2 )-( O3 ): 2.9235(19) 0.4189 0.5271 0.3086 (0,0,-1) -x+1/2,y+1/2,z+1/2 - 4 5 7 ( O2 )-( O3 ): 2.400(2) 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z + 4 1 1 ( O2 )-( Pb ): 2.62014 0.1875 0.2500 0.1671 (0,0,0) x,y,z + 4 1 4 ( O2 )-( Pb ): 3.00486 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 4 1 4 ( O2 )-( Pb ): 3.00486 0.3125 0.7500 0.6671 (0,1,0) -x+1/2,-y,z+1/2 + 4 2 1 ( O2 )-( S ): 1.46385 0.0653 0.2500 0.6840 (0,0,0) x,y,z + 4 3 1 ( O2 )-( O1 ): 2.44869 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 4 3 2 ( O2 )-( O1 ): 3.10000 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 4 3 3 ( O2 )-( O1 ): 2.99425 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 4 3 3 ( O2 )-( O1 ): 2.99425 0.0918 0.7500 0.4046 (1,0,1) -x,y+1/2,-z + 4 5 1 ( O2 )-( O3 ): 2.40021 0.0811 0.0271 0.8086 (0,0,0) x,y,z + 4 5 4 ( O2 )-( O3 ): 2.92345 0.4189 -0.0271 0.3086 (0,0,-1) -x+1/2,-y,z+1/2 + 4 5 6 ( O2 )-( O3 ): 2.92345 0.4189 0.5271 0.3086 (0,0,-1) -x+1/2,y+1/2,z+1/2 + 4 5 7 ( O2 )-( O3 ): 2.40021 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z ------------------------------------------------------------------- @@ -242,18 +242,18 @@ Orig. extr. p.equiv. Distance x_ext y_ext z_ext (tx,ty,tz) Sym. op. - 5 1 1 ( O3 )-( Pb ): 2.9121(15) 0.1875 0.2500 1.1671 (0,0,1) x,y,z - 5 1 3 ( O3 )-( Pb ): 2.7302(13) -0.1875 -0.2500 0.8329 (0,-1,1) -x,y+1/2,-z - 5 1 4 ( O3 )-( Pb ): 2.6556(13) 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 - 5 2 1 ( O3 )-( S ): 1.4888(19) 0.0653 0.2500 0.6840 (0,0,0) x,y,z - 5 3 1 ( O3 )-( O1 ): 2.4078(17) -0.0918 0.2500 0.5954 (-1,0,0) x,y,z - 5 3 2 ( O3 )-( O1 ): 3.0953(19) 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 - 5 3 3 ( O3 )-( O1 ): 3.1855(16) 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z - 5 4 1 ( O3 )-( O2 ): 2.400(2) 0.1939 0.2500 0.5436 (0,0,0) x,y,z - 5 4 4 ( O3 )-( O2 ): 2.9235(19) 0.3061 -0.2500 1.0436 (0,0,0) -x+1/2,-y,z+1/2 - 5 5 5 ( O3 )-( O3 ): 3.0117(16) -0.0811 -0.0271 1.1914 (0,0,2) -x,-y,-z - 5 5 7 ( O3 )-( O3 ): 2.9911(14) 0.0811 -0.5271 0.8086 (0,-1,0) x,-y+1/2,z - 5 5 7 ( O3 )-( O3 ): 2.4054(14) 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z + 5 1 1 ( O3 )-( Pb ): 2.91214 0.1875 0.2500 1.1671 (0,0,1) x,y,z + 5 1 3 ( O3 )-( Pb ): 2.73017 -0.1875 -0.2500 0.8329 (0,-1,1) -x,y+1/2,-z + 5 1 4 ( O3 )-( Pb ): 2.65564 0.3125 -0.2500 0.6671 (0,0,0) -x+1/2,-y,z+1/2 + 5 2 1 ( O3 )-( S ): 1.48873 0.0653 0.2500 0.6840 (0,0,0) x,y,z + 5 3 1 ( O3 )-( O1 ): 2.40756 -0.0918 0.2500 0.5954 (-1,0,0) x,y,z + 5 3 2 ( O3 )-( O1 ): 3.09542 0.4082 0.2500 0.9046 (-1,0,1) x+1/2,-y+1/2,-z+1/2 + 5 3 3 ( O3 )-( O1 ): 3.18559 0.0918 -0.2500 0.4046 (1,-1,1) -x,y+1/2,-z + 5 4 1 ( O3 )-( O2 ): 2.40021 0.1939 0.2500 0.5436 (0,0,0) x,y,z + 5 4 4 ( O3 )-( O2 ): 2.92345 0.3061 -0.2500 1.0436 (0,0,0) -x+1/2,-y,z+1/2 + 5 5 5 ( O3 )-( O3 ): 3.01167 -0.0811 -0.0271 1.1914 (0,0,2) -x,-y,-z + 5 5 7 ( O3 )-( O3 ): 2.99105 0.0811 -0.5271 0.8086 (0,-1,0) x,-y+1/2,z + 5 5 7 ( O3 )-( O3 ): 2.40543 0.0811 0.4729 0.8086 (0,0,0) x,-y+1/2,z ------------------------------------------------ {--- BOND-VALENCE AND POLYHEDRA DISTORTIONS ---} @@ -274,23 +274,23 @@ => Bond-valence and coordination of atom: Pb occupancy: 1.000( 0) ------------------------------------------------------------------- - (Pb )-(O1 ) : 2.6144( 18) 0.265( 1) - (Pb )-(O2 ) : 2.6202( 24) 0.262( 1) - (Pb )-(O2 ) : 3.0048( 9) 0.119( 0) - (Pb )-(O2 ) : 3.0048( 9) 0.119( 0) - (Pb )-(O3 ) : 2.9121( 15) 0.144( 0) - (Pb )-(O3 ) : 2.7302( 13) 0.209( 1) - (Pb )-(O3 ) : 2.6556( 13) 0.243( 1) - (Pb )-(O3 ) : 2.7302( 13) 0.209( 1) - (Pb )-(O3 ) : 2.6556( 13) 0.243( 1) - (Pb )-(O3 ) : 2.9121( 15) 0.144( 0) + (Pb )-(O1 ) : 2.6146( 0) 0.265( 0) + (Pb )-(O2 ) : 2.6201( 0) 0.262( 0) + (Pb )-(O2 ) : 3.0049( 0) 0.119( 0) + (Pb )-(O2 ) : 3.0049( 0) 0.119( 0) + (Pb )-(O3 ) : 2.9121( 0) 0.144( 0) + (Pb )-(O3 ) : 2.7302( 0) 0.209( 0) + (Pb )-(O3 ) : 2.6556( 0) 0.243( 0) + (Pb )-(O3 ) : 2.7302( 0) 0.209( 0) + (Pb )-(O3 ) : 2.6556( 0) 0.243( 0) + (Pb )-(O3 ) : 2.9121( 0) 0.144( 0) Coordination number: 10 Eff.Coor. number: 10.00 for atom: Pb - Average distance : 2.7840( 5) Distortion: 28.992 xE-04 + Average distance : 2.7840( 0) Distortion: 28.987 xE-04 Predicted distance: 2.7516 Single bond-valence S= 0.200 Valence: 2.000 - Sums: 1.957( 2) - Deviation from the Valence Sum Rule (r1,%dev): -0.043 2.127 + Sums: 1.957( 0) + Deviation from the Valence Sum Rule (r1,%dev): -0.043 2.132 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.056 {r2=>rms} @@ -300,17 +300,17 @@ => Bond-valence and coordination of atom: S occupancy: 1.000( 0) ------------------------------------------------------------------- - (S )-(O1 ) : 1.4676( 31) 1.526( 13) - (S )-(O2 ) : 1.4639( 33) 1.541( 14) - (S )-(O3 ) : 1.4888( 19) 1.441( 8) - (S )-(O3 ) : 1.4888( 19) 1.441( 8) + (S )-(O1 ) : 1.4676( 0) 1.526( 0) + (S )-(O2 ) : 1.4638( 0) 1.542( 0) + (S )-(O3 ) : 1.4887( 0) 1.441( 0) + (S )-(O3 ) : 1.4887( 0) 1.441( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: S - Average distance : 1.4773( 13) Distortion: 0.618 xE-04 + Average distance : 1.4772( 0) Distortion: 0.613 xE-04 Predicted distance: 1.4740 Single bond-valence S= 1.500 Valence: 6.000 - Sums: 5.950( 21) - Deviation from the Valence Sum Rule (r1,%dev): -0.050 0.838 + Sums: 5.950( 0) + Deviation from the Valence Sum Rule (r1,%dev): -0.050 0.826 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.047 {r2=>rms} @@ -320,14 +320,14 @@ => Bond-valence and coordination of atom: O1 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O1 )-(Pb ) : 2.6144( 18) 0.265( 1) - (O1 )-(S ) : 1.4676( 31) 1.526( 13) + (O1 )-(Pb ) : 2.6146( 0) 0.265( 0) + (O1 )-(S ) : 1.4676( 0) 1.526( 0) Coordination number: 2 Eff.Coor. number: 2.00 for atom: O1 - Average distance : 2.0410( 18) Distortion: 789.238 xE-04 + Average distance : 2.0411( 0) Distortion: 789.506 xE-04 Predicted distance: 1.6240 Single bond-valence S= 1.000 Valence: -2.000 - Sums: 1.791( 13) + Sums: 1.791( 0) Deviation from the Valence Sum Rule (r1,%dev): -0.209 10.472 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.631 @@ -338,17 +338,17 @@ => Bond-valence and coordination of atom: O2 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O2 )-(Pb ) : 2.6202( 24) 0.262( 1) - (O2 )-(Pb ) : 3.0048( 9) 0.119( 0) - (O2 )-(Pb ) : 3.0048( 9) 0.119( 0) - (O2 )-(S ) : 1.4639( 33) 1.541( 14) + (O2 )-(Pb ) : 2.6201( 0) 0.262( 0) + (O2 )-(Pb ) : 3.0049( 0) 0.119( 0) + (O2 )-(Pb ) : 3.0049( 0) 0.119( 0) + (O2 )-(S ) : 1.4638( 0) 1.542( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: O2 - Average distance : 2.5234( 11) Distortion: 626.409 xE-04 + Average distance : 2.5234( 0) Distortion: 626.451 xE-04 Predicted distance: 1.8805 Single bond-valence S= 0.500 Valence: -2.000 - Sums: 2.042( 14) - Deviation from the Valence Sum Rule (r1,%dev): 0.042 2.080 + Sums: 2.042( 0) + Deviation from the Valence Sum Rule (r1,%dev): 0.042 2.088 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.598 {r2=>rms} @@ -358,17 +358,17 @@ => Bond-valence and coordination of atom: O3 occupancy: 1.000( 0) ------------------------------------------------------------------- - (O3 )-(Pb ) : 2.9121( 15) 0.144( 0) - (O3 )-(Pb ) : 2.7302( 13) 0.209( 1) - (O3 )-(Pb ) : 2.6556( 13) 0.243( 1) - (O3 )-(S ) : 1.4888( 19) 1.441( 8) + (O3 )-(Pb ) : 2.9121( 0) 0.144( 0) + (O3 )-(Pb ) : 2.7302( 0) 0.209( 0) + (O3 )-(Pb ) : 2.6556( 0) 0.243( 0) + (O3 )-(S ) : 1.4887( 0) 1.441( 0) Coordination number: 4 Eff.Coor. number: 4.00 for atom: O3 - Average distance : 2.4467( 8) Distortion: 525.471 xE-04 + Average distance : 2.4467( 0) Distortion: 525.521 xE-04 Predicted distance: 1.8805 Single bond-valence S= 0.500 Valence: -2.000 - Sums: 2.038( 8) - Deviation from the Valence Sum Rule (r1,%dev): 0.038 1.876 + Sums: 2.038( 0) + Deviation from the Valence Sum Rule (r1,%dev): 0.038 1.886 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.539 {r2=>rms} @@ -388,5 +388,5 @@ => Old Global Instability Index ( GII=SQRT{SUM{|BVS-abs(q)|^2}/Num_Atoms} ) = 10.13 /100 => Normalized GII(a)= SUM {|BVS-abs(q)| *mult} /N_Atoms_UCell = 6.98 /100 - => Normalized GII(b)= SUM {|BVS-abs(q)| *mult/abs(q)}/N_Atoms_UCell = 3.21 % - => Normalized GII(c)= SQRT{ SUM {|BVS-abs(q)|^2*mult} /N_Atoms_UCell}= 9.38 /100 + => Normalized GII(b)= SUM {|BVS-abs(q)| *mult/abs(q)}/N_Atoms_UCell = 3.22 % + => Normalized GII(c)= SQRT{ SUM {|BVS-abs(q)|^2*mult} /N_Atoms_UCell}= 9.37 /100 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1_sum.bvs b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1_sum.bvs index 370134030..f0cdd1e00 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1_sum.bvs +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pv_pbso4/pbso4_1_sum.bvs @@ -1,12 +1,12 @@ Subroutine Calc_BVS (JRC-LLB, version: March-2005) Title: Summary of Bond-Valence calculations for file: pbso4_1.cfl Atom Coord D_aver Sigm Distort(x10-4) Valence BVSum(Sigma) - Pb 10.00 2.7840( 5) 28.992 2.000 1.957( 2) - S 4.00 1.4773( 13) 0.618 6.000 5.950( 21) - O1 2.00 2.0410( 18) 789.238 -2.000 1.791( 13) - O2 4.00 2.5234( 11) 626.409 -2.000 2.042( 14) - O3 4.00 2.4467( 8) 525.471 -2.000 2.038( 8) + Pb 10.00 2.7840( 0) 28.987 2.000 1.957( 0) + S 4.00 1.4772( 0) 0.613 6.000 5.950( 0) + O1 2.00 2.0411( 0) 789.506 -2.000 1.791( 0) + O2 4.00 2.5234( 0) 626.451 -2.000 2.042( 0) + O3 4.00 2.4467( 0) 525.521 -2.000 2.038( 0) => Old Global Instability Index ( GII=SQRT{SUM{|BVS-abs(q)|^2}/Num_Atoms} ) = 10.13 /100 => Normalized GII(a)= SUM {|BVS-abs(q)| *mult} /N_Atoms_UCell = 6.98 /100 - => Normalized GII(b)= SUM {|BVS-abs(q)| *mult/abs(q)}/N_Atoms_UCell = 3.21 % - => Normalized GII(c)= SQRT{ SUM {|BVS-abs(q)|^2*mult} /N_Atoms_UCell}= 9.38 /100 + => Normalized GII(b)= SUM {|BVS-abs(q)| *mult/abs(q)}/N_Atoms_UCell = 3.22 % + => Normalized GII(c)= SQRT{ SUM {|BVS-abs(q)|^2*mult} /N_Atoms_UCell}= 9.37 /100 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.bac b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.bac new file mode 100644 index 000000000..1de053cff --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.bac @@ -0,0 +1,3195 @@ +! Background of: ECH0030684_LaB6_1p622A + 4.3753 709.6396 + 4.4254 710.0365 + 4.4754 710.4323 + 4.5253 710.8254 + 4.5753 711.2188 + 4.6253 711.6113 + 4.6752 712.0013 + 4.7253 712.3912 + 4.7752 712.7795 + 4.8251 713.1665 + 4.8751 713.5522 + 4.9250 713.9371 + 4.9750 714.3214 + 5.0250 714.7041 + 5.0750 715.0854 + 5.1247 715.4645 + 5.1748 715.8446 + 5.2249 716.2236 + 5.2748 716.6001 + 5.3276 716.9977 + 5.3777 717.3735 + 5.4278 717.7479 + 5.4779 718.1215 + 5.5278 718.4928 + 5.5778 718.8631 + 5.6279 719.2330 + 5.6779 719.6017 + 5.7279 719.9692 + 5.7778 720.3344 + 5.8278 720.6995 + 5.8779 721.0641 + 5.9278 721.4260 + 5.9778 721.7878 + 6.0278 722.1483 + 6.0777 722.5074 + 6.1276 722.8652 + 6.1776 723.2223 + 6.2276 723.5789 + 6.2776 723.9338 + 6.3275 724.2875 + 6.3773 724.6390 + 6.4274 724.9916 + 6.4774 725.3429 + 6.5273 725.6920 + 6.5727 726.0087 + 6.6228 726.3572 + 6.6729 726.7045 + 6.7230 727.0508 + 6.7729 727.3950 + 6.8229 727.7383 + 6.8730 728.0812 + 6.9230 728.4227 + 6.9730 728.7634 + 7.0229 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826.0419 + 159.0941 825.6538 + 159.1442 825.2642 + 159.1941 824.8744 + 159.2441 824.4833 + 159.2942 824.0900 + 159.3442 823.6957 + 159.3942 823.3002 + 159.4441 822.9047 + 159.4941 822.5067 + 159.5442 822.1069 + 159.5941 821.7075 + 159.6441 821.3055 + 159.6940 820.9028 + 159.7440 820.4990 + 159.7939 820.0939 + 159.8438 819.6874 + 159.8939 819.2788 + 159.9438 818.8696 + 159.9938 818.4592 + 160.0436 818.0488 + 160.0936 817.6346 + 160.1437 817.2192 + 160.1936 816.8039 + 160.2523 816.3131 + 160.3024 815.8934 + 160.3525 815.4724 + 160.4026 815.0499 + 160.4526 814.6273 + 160.5025 814.2032 + 160.5526 813.7772 + 160.6026 813.3497 + 160.6527 812.9210 + 160.7025 812.4924 + 160.7525 812.0614 + 160.8026 811.6281 + 160.8525 811.1956 + 160.9025 810.7603 + 160.9525 810.3242 + 161.0024 809.8871 + 161.0523 809.4485 + 161.1023 809.0087 + 161.1523 808.5665 + 161.2023 808.1234 + 161.2522 807.6794 + 161.3020 807.2355 + 161.3521 806.7876 + 161.4021 806.3383 + 161.4520 805.8892 + 161.5081 805.3832 + 161.5582 804.9293 + 161.6083 804.4744 + 161.6584 804.0176 + 161.7083 803.5611 + 161.7583 803.1029 + 161.8083 802.6423 + 161.8584 802.1809 + 161.9084 801.7179 + 161.9583 801.2552 + 162.0083 800.7896 + 162.0584 800.3221 + 162.1083 799.8550 + 162.1583 799.3855 + 162.2082 798.9149 + 162.2581 798.4432 + 162.3081 797.9700 + 162.3580 797.4954 + 162.4081 797.0183 + 162.4580 796.5408 + 162.5080 796.0618 + 162.5577 795.5835 + 162.6078 795.1002 + 162.6579 794.6158 + 162.7078 794.1318 + 162.7678 793.5482 + 162.8179 793.0588 + 162.8680 792.5688 + 162.9181 792.0764 + 162.9680 791.5845 + 163.0180 791.0911 + 163.0680 790.5950 + 163.1181 790.0979 + 163.1681 789.5992 + 163.2180 789.1010 + 163.2680 788.5999 + 163.3181 788.0964 + 163.3680 787.5936 + 163.4180 787.0881 + 163.4679 786.5817 + 163.5179 786.0740 + 163.5678 785.5650 + 163.6177 785.0544 + 163.6678 784.5413 + 163.7177 784.0275 + 163.7677 783.5125 + 163.8174 782.9978 + 163.8675 782.4784 + 163.9176 781.9576 + 163.9675 781.4373 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.cif b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.cif index e77112a44..b5386d47d 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.cif +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.cif @@ -14,14 +14,14 @@ # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (jrc@ill.eu) # Improvements will be progressively added as needed. -# Date: 08/06/2026 Time: 14:22:23.253 +# Date: 09/06/2026 Time: 12:42:02.120 #============================================================================= data_global #============================================================================= -_audit_creation_date 08/06/2026 +_audit_creation_date 09/06/2026 _audit_creation_method "FullProf Suite" # PROCESSING SUMMARY (IUCr Office Use Only) @@ -314,7 +314,7 @@ _pd_calibration_special_details # description of the method used _diffrn_ambient_temperature ? _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' -_diffrn_radiation_wavelength 1.62389 +_diffrn_radiation_wavelength 1.62253 _diffrn_source_type ? # Put here the diffractometer and site _diffrn_radiation_monochromator ? @@ -365,38 +365,38 @@ _pd_proc_ls_pref_orient_corr # The sum is extended to all non-excluded points. # These are the current CIF standard -_pd_proc_ls_prof_R_factor 7.8003 -_pd_proc_ls_prof_wR_factor 10.5375 -_pd_proc_ls_prof_wR_expected 2.7496 +_pd_proc_ls_prof_R_factor 6.1322 +_pd_proc_ls_prof_wR_factor 8.1951 +_pd_proc_ls_prof_wR_expected 2.7567 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above -_pd_proc_ls_prof_cR_factor 15.5390 -_pd_proc_ls_prof_cwR_factor 17.9352 -_pd_proc_ls_prof_cwR_expected 4.6798 +_pd_proc_ls_prof_cR_factor 12.1762 +_pd_proc_ls_prof_cwR_factor 13.9407 +_pd_proc_ls_prof_cwR_expected 4.6895 # The following items are not in the CIF standard, but are defined above -_pd_proc_ls_prof_chi2 14.6875 -_pd_proc_ls_prof_echi2 14.9925 +_pd_proc_ls_prof_chi2 8.8371 +_pd_proc_ls_prof_echi2 9.0626 # Items related to LS refinement -_refine_ls_R_I_factor 4.2880 +_refine_ls_R_I_factor 3.5100 _refine_ls_number_reflns 28 -_refine_ls_number_parameters 16 +_refine_ls_number_parameters 0 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. -_pd_proc_2theta_range_min 4.6192 -_pd_proc_2theta_range_max 164.2114 +_pd_proc_2theta_range_min 4.3753 +_pd_proc_2theta_range_max 163.9675 _pd_proc_2theta_range_inc 0.049998 -_pd_proc_wavelength 1.623891 +_pd_proc_wavelength 1.622527 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) @@ -427,8 +427,8 @@ loop_ _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol - La 0.00000 0.00000 0.00000 0.0068(3) 1.00000 Uiso La - B 0.19972(16) 0.50000 0.50000 0.00499 1.00016 Uiso B11 + La 0.00000 0.00000 0.00000 0.00759 1.00000 Uiso La + B 0.19978 0.50000 0.50000 0.00564 1.00016 Uiso B11 # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.out b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.out index 545439220..aa02a0789 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.out +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.out @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 08/06/2026 Time: 14:22:23.253 + Date: 09/06/2026 Time: 12:42:01.720 => PCR file code: ECH0030684_LaB6_1p622A => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -38,13 +38,14 @@ ==> INPUT/OUTPUT OPTIONS: => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac => Generate file *.PRF for plot => Output Integrated Intensities => Generate new input file *.PCR => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 => Plot pattern at each cycle - => Wavelengths: 1.62389 1.62389 + => Wavelengths: 1.62253 1.62253 => Alpha2/Alpha1 ratio: 0.0000 => Cos(Monochromator angle)= 0.0000 => Asymmetry correction for angles lower than 180.000 degrees @@ -52,10 +53,10 @@ => AC : Cylinder Debye-Scherrer (Hewat formula) => Base of peaks: 2.0*HW* 12.00 - => Number of cycles: 100 + => Number of cycles: 200 => Relaxation factors ==> for coordinates: 0.04 => for anisotropic temperature factors: 0.04 - => for halfwidth/strain/size parameters: 0.04 + => for halfwidth/strain/size/further parameters: 0.04 => for lattice constants and propagation vectors: 0.04 => EPS-value for convergence: 0.1 @@ -66,20 +67,19 @@ => Scattering lengths (real & imaginary parts) ==> For B11 0.665000 0.000000 - => Number of Least-Squares parameters varied: 16 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -0.4550 51.0000 - => Refined Wavelength: 1.623891 61.00 + => Zero-point: -0.2111 0.0000 => Background parameters and codes ==> => Origin of polynomial at 2theta/TOF/E(KeV): 80.000 - 777.52 52.160 365.24 16.165 -413.49 0.0000 - 71.00 81.00 91.00 101.00 111.00 0.00 - => Perpendicular Displacement parameter and code: 0.01 141.00 - => Parallel Displacement parameter and code: 0.24 161.00 + 782.02 75.285 291.74 -3.1490 -329.24 0.0000 + 0.00 0.00 0.00 0.00 0.00 0.00 + => Perpendicular Displacement parameter and code: 0.05 0.00 + => Parallel Displacement parameter and code: 0.09 0.00 => Reading Intensity data =>> @@ -279,15 +279,15 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - La La 0.00000 0.00000 0.00000 0.53402 0.02083 0 0 0 1 - Codes: 0.00000 0.00000 0.00000 151.00000 0.00000 - B B11 0.19972 0.50000 0.50000 0.39406 0.12500 0 0 0 6 - Codes: 131.00000 0.00000 0.00000 0.00000 0.00000 + La La 0.00000 0.00000 0.00000 0.59951 0.02083 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + B B11 0.19978 0.50000 0.50000 0.44499 0.12500 0 0 0 6 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The phase contains sites partially occupied + The given occupation factors have been obtained mutiplying m/M by 0.0208 -> Atom: La , Chemical element: LA Atomic Mass: 138.9055 -> Atom: B11 , Chemical element: B Atomic Mass: 10.8100 => The given value of ATZ is 203.71 the program has calculated: 203.71 @@ -300,27 +300,27 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 136.051 + => Overall scale factor: 141.128 => ETA (p-Voigt) OR M (Pearson VII): 0.0000 => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.14336 -0.52216 0.59041 - => X and Y parameters: 0.0000 0.0543 + => Halfwidth U,V,W: 0.08966 -0.37579 0.47652 + => X and Y parameters: 0.0000 0.0524 => Direct cell parameters: 4.1569 4.1569 4.1569 90.0000 90.0000 90.0000 => Preferred orientation parameters: 0.0000 0.0000 => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 => Size parameters : 0.00000 0.00000 - => Further shape parameters (S_L and D_L): 0.00000 0.00000 + => Further shape parameters (S_L and D_L): 0.08000 0.08000 S_L is source width/detector distance D_L is detector width/detector distance ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Overall scale factor: 11.000 + => Overall scale factor: 0.000 => ETA (p-Voigt) OR M (Pearson VII): 0.000 => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 31.000 41.000 21.000 - => X and Y parameters: 0.000 121.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 => Preferred orientation parameters: 0.000 0.000 => Asymmetry parameters : 0.000 0.000 0.000 0.000 @@ -366,8 +366,8 @@ 0.000000 0.000000 0.240565 0.0000 0.0000 4.1569 => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.0447 A-1 and S(1/d)max: 1.2316 A-1 - => dmax: 22.3481 A and dmin: 0.8119 A + => Reflections generated between S(1/d)min: 0.0448 A-1 and S(1/d)max: 1.2326 A-1 + => dmax: 22.3294 A and dmin: 0.8113 A => The number of reflections generated is: 28 => The max. scatt. variable (gen.ref.) is: 179.0000 => Scattering coefficients from internal table @@ -375,52 +375,31 @@ => Scattering lengths: La 0.8240 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 136.05080 - -> Parameter number 2 -> Symbolic Name: W-Cagl_ph1_pat1 0.59041202 - -> Parameter number 3 -> Symbolic Name: U-Cagl_ph1_pat1 0.14336200 - -> Parameter number 4 -> Symbolic Name: V-Cagl_ph1_pat1 -0.52215701 - -> Parameter number 5 -> Symbolic Name: Zero_pat1 -0.45499000 - -> Parameter number 6 -> Symbolic Name: Lambda_pat1 1.6238910 - -> Parameter number 7 -> Symbolic Name: Bck_0_pat1 777.52301 - -> Parameter number 8 -> Symbolic Name: Bck_1_pat1 52.160000 - -> Parameter number 9 -> Symbolic Name: Bck_2_pat1 365.24100 - -> Parameter number 10 -> Symbolic Name: Bck_3_pat1 16.165001 - -> Parameter number 11 -> Symbolic Name: Bck_4_pat1 -413.49301 - -> Parameter number 12 -> Symbolic Name: Y-cos_ph1_pat1 0.54272000E-01 - -> Parameter number 13 -> Symbolic Name: X_B_ph1 0.19972000 - -> Parameter number 14 -> Symbolic Name: SyCos_pat1 0.10510000E-01 - -> Parameter number 15 -> Symbolic Name: Biso_La_ph1 0.53402001 - -> Parameter number 16 -> Symbolic Name: SySin_pat1 0.24191000 => No optimization for routine tasks - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 - --------------------------------------------------------------------------------------- - => Phase 1 Name: nuclear - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.53399-0.00003 0.02052 0.02083 0.00000 0.00000 - B 0.19972 0.00000 0.00016 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.39406 0.00000 0.00000 0.12500 0.00000 0.00000 + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59951 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19978 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.44499 0.00000 0.00000 0.12500 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor: 136.050689697 -0.000099318 0.541358113 + => Overall scale factor: 141.128494263 0.000000000 0.000000000 => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 => Overall tem. factor: 0.000000 0.000000 0.000000 => Halfwidth parameters: - 0.143363 0.000001 0.003007 - -0.522167 -0.000010 0.008848 - 0.590411 -0.000001 0.007018 + 0.089664 0.000000 0.000000 + -0.375792 0.000000 0.000000 + 0.476524 0.000000 0.000000 => Cell parameters: 4.156885 0.000000 0.000000 4.156885 0.000000 0.000000 @@ -438,7 +417,7 @@ 0.000000 0.000000 0.000000 => X and Y parameters: 0.000000 0.000000 0.000000 - 0.054276 0.000004 0.001980 + 0.052425 0.000000 0.000000 => Strain parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -447,96 +426,95 @@ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 + 0.080000 0.000000 0.000000 + 0.080000 0.000000 0.000000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.4550 -0.0000 0.0107 - => Refined wavelength: 1.623891 0.000000 0.000054 + => Zero-point: -0.2111 0.0000 0.0000 => Background Polynomial Parameters ==> - 777.52 -0.22891E-02 4.4352 - 52.161 0.10375E-02 11.022 - 365.26 0.16048E-01 28.543 - 16.143 -0.22468E-01 19.945 - -413.53 -0.41371E-01 36.034 + 782.02 0.0000 0.0000 + 75.285 0.0000 0.0000 + 291.74 0.0000 0.0000 + -3.1490 0.0000 0.0000 + -329.24 0.0000 0.0000 0.0000 0.0000 0.0000 - => Cos(2theta)-shift parameter : 0.0105 0.0000 0.0057 - => Sin(2theta)-shift parameter : 0.2419 0.0000 0.0082 + => Cos(2theta)-shift parameter : 0.0528 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 7.80 10.5 Chi2: 14.7 DW-Stat.: 0.2431 Patt#: 1 - => Expected : 2.75 1.8984 - => Deviance : 0.649E+05 Dev*: 21.19 - => GoF-index: 3.8 Sqrt(Residual/N) - => N-P+C: 3060 + => R-Factors: 6.13 8.20 Chi2: 8.84 DW-Stat.: 0.3573 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.356E+05 Dev*: 11.58 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 3076 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3961E+06 0.5079E+07 0.4999E+07 0.4048E+07 0.4494E+05 0.3901E+14 + 0.3114E+06 0.5079E+07 0.5028E+07 0.4048E+07 0.2718E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.68 14.69 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.2 13.9 4.69 8.837 => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2549E+07 0.1397E+07 + => SumYnet, Sum(w Ynet**2): 0.2558E+07 0.1399E+07 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 7.85 10.6 Chi2: 15.0 DW-Stat.: 0.2435 Patt#: - => Expected : 2.74 1.8974 - => Deviance : 0.648E+05 Dev*: 21.64 - => GoF-index: 3.9 Sqrt(Residual/N) - => N-P+C: 2993 + => R-Factors: 6.17 8.24 Chi2: 9.06 DW-Stat.: 0.3585 Patt#: + => Expected : 2.74 1.8863 + => Deviance : 0.355E+05 Dev*: 11.88 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 2989 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3945E+06 0.5027E+07 0.4947E+07 0.4001E+07 0.4487E+05 0.3901E+14 + 0.3093E+06 0.5012E+07 0.4962E+07 0.3986E+07 0.2709E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.63 14.99 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.1 13.9 4.62 9.063 => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2550E+07 0.1397E+07 + => SumYnet, Sum(w Ynet**2): 0.2557E+07 0.1399E+07 - => Global user-weigthed Chi2 (Bragg contrib.): 15.0 + => Global user-weigthed Chi2 (Bragg contrib.): 9.06 => ---------> Pattern# 1 => Phase: 1 - => Bragg R-factor: 4.29 - => RF-factor : 2.29 + => Bragg R-factor: 3.51 + => RF-factor : 2.14 - Standard deviations have to be multiplied by: 3.3300 + Standard deviations have to be multiplied by: 2.9554 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: nuclear - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.53399 0.00000 0.02052 0.02083 0.00000 0.00000 - B 0.19972 0.00000 0.00016 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.39406 0.00000 0.00000 0.12500 0.00000 0.00000 + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59951 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19978 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.44499 0.00000 0.00000 0.12500 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor: 136.050689697 0.000000000 0.541358113 + => Overall scale factor: 141.128494263 0.000000000 0.000000000 => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 => Overall tem. factor: 0.000000 0.000000 0.000000 => Halfwidth parameters: - 0.143363 0.000000 0.003007 - -0.522167 0.000000 0.008848 - 0.590411 0.000000 0.007018 + 0.089664 0.000000 0.000000 + -0.375792 0.000000 0.000000 + 0.476524 0.000000 0.000000 => Cell parameters: 4.156885 0.000000 0.000000 4.156885 0.000000 0.000000 @@ -554,7 +532,7 @@ 0.000000 0.000000 0.000000 => X and Y parameters: 0.000000 0.000000 0.000000 - 0.054276 0.000000 0.001980 + 0.052425 0.000000 0.000000 => Strain parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -563,136 +541,119 @@ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 + 0.080000 0.000000 0.000000 + 0.080000 0.000000 0.000000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.4550 0.0000 0.0107 - => Refined wavelength: 1.623891 0.000000 0.000054 + => Zero-point: -0.2111 0.0000 0.0000 => Background Polynomial Parameters ==> - 777.52 0.0000 4.4352 - 52.161 0.0000 11.022 - 365.26 0.0000 28.543 - 16.143 0.0000 19.945 - -413.53 0.0000 36.034 + 782.02 0.0000 0.0000 + 75.285 0.0000 0.0000 + 291.74 0.0000 0.0000 + -3.1490 0.0000 0.0000 + -329.24 0.0000 0.0000 0.0000 0.0000 0.0000 - => Cos(2theta)-shift parameter : 0.0105 0.0000 0.0057 - => Sin(2theta)-shift parameter : 0.2419 0.0000 0.0082 + => Cos(2theta)-shift parameter : 0.0528 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 7.80 10.5 Chi2: 14.7 DW-Stat.: 0.2431 Patt#: 1 - => Expected : 2.75 1.8984 - => Deviance : 0.649E+05 Dev*: 21.19 - => GoF-index: 3.8 Sqrt(Residual/N) - => N-P+C: 3060 + => R-Factors: 6.13 8.20 Chi2: 8.84 DW-Stat.: 0.3573 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.356E+05 Dev*: 11.58 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 3076 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3961E+06 0.5079E+07 0.4999E+07 0.4048E+07 0.4494E+05 0.3901E+14 + 0.3114E+06 0.5079E+07 0.5028E+07 0.4048E+07 0.2718E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.68 14.69 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.2 13.9 4.69 8.837 => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2549E+07 0.1397E+07 + => SumYnet, Sum(w Ynet**2): 0.2558E+07 0.1399E+07 - => N-sigma of the GoF: 535.391 + => N-sigma of the GoF: 307.350 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 7.85 10.6 Chi2: 15.0 DW-Stat.: 0.2435 Patt#: - => Expected : 2.74 1.8974 - => Deviance : 0.648E+05 Dev*: 21.64 - => GoF-index: 3.9 Sqrt(Residual/N) - => N-P+C: 2993 + => R-Factors: 6.17 8.24 Chi2: 9.06 DW-Stat.: 0.3585 Patt#: + => Expected : 2.74 1.8863 + => Deviance : 0.355E+05 Dev*: 11.88 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 2989 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3945E+06 0.5027E+07 0.4947E+07 0.4001E+07 0.4487E+05 0.3901E+14 + 0.3093E+06 0.5012E+07 0.4962E+07 0.3986E+07 0.2709E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.63 14.99 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.1 13.9 4.62 9.063 => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2550E+07 0.1397E+07 + => SumYnet, Sum(w Ynet**2): 0.2557E+07 0.1399E+07 - => N-sigma of the GoF: 541.296 + => N-sigma of the GoF: 311.690 - => Global user-weigthed Chi2 (Bragg contrib.): 15.0 + => Global user-weigthed Chi2 (Bragg contrib.): 9.09 => ---------> Pattern# 1 => Phase: 1 - => Bragg R-factor: 4.29 - => RF-factor : 2.29 + => Bragg R-factor: 3.51 + => RF-factor : 2.14 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: nuclear - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: nuclear + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - 1 1 1 0 0 6 0.731123 22.527 6938.1 7055.5 33.002 0.701502 0.055338 0.100708 4.156885 25.491478 - 2 1 1 1 0 12 0.702671 32.071 6094.8 6582.2 29.956 0.672443 0.056469 0.106755 2.939362 26.221352 - 3 1 1 1 1 8 0.679890 39.548 6664.0 6862.5 26.046 0.649014 0.057673 0.112510 2.399979 11.997853 - 4 1 2 0 0 6 0.659773 45.990 5208.2 4850.6 23.204 0.628205 0.058957 0.118336 2.078443 6.954412 - 5 1 2 1 0 24 0.641153 51.795 2773.7 2717.3 17.823 0.608843 0.060331 0.124407 1.859016 22.955420 - 6 1 2 1 1 24 0.623422 57.168 2948.6 3172.3 24.444 0.590314 0.061805 0.130844 1.697041 19.754320 - 7 1 2 2 0 12 0.589258 67.072 0.0 0.0 0.014 0.554353 0.065110 0.145264 1.469681 7.929820 - 8 1 2 2 1 24 0.572385 71.744 20307.1 21433.6 45.251 0.536460 0.066975 0.153485 1.385628 14.617603 - 9 1 3 0 0 6 0.572385 71.744 3843.6 4056.8 8.565 0.536460 0.066975 0.153485 1.385628 3.654401 - 10 1 3 1 0 24 0.555443 76.293 12988.1 13622.9 34.899 0.518402 0.069010 0.162567 1.314523 13.664326 - 11 1 3 1 1 24 0.538323 80.755 470.7 477.8 8.237 0.500049 0.071243 0.172683 1.253348 12.926861 - 12 1 2 2 2 8 0.520941 85.161 2836.9 2757.5 18.364 0.481298 0.073707 0.184038 1.199989 4.119280 - 13 1 3 2 0 24 0.503252 89.539 397.1 332.6 10.381 0.462075 0.076445 0.196882 1.152912 11.926045 - 14 1 3 2 1 48 0.485265 93.914 416.5 469.1 14.985 0.442354 0.079514 0.211510 1.110974 23.222313 - 15 1 4 0 0 6 0.448975 102.760 4735.6 4690.3 24.144 0.401781 0.086953 0.247468 1.039221 2.822332 - 16 1 3 2 2 24 0.431516 107.288 4353.1 4700.2 20.231 0.381620 0.091551 0.269402 1.008193 11.276948 - 17 1 4 1 0 24 0.431516 107.288 343.1 370.5 1.595 0.381620 0.091551 0.269402 1.008193 11.276948 - 18 1 4 1 1 24 0.415864 111.930 171.0 181.3 0.552 0.362740 0.096966 0.293981 0.979787 11.370904 - 19 1 3 3 0 12 0.415864 111.930 11466.1 12156.0 36.977 0.362740 0.096966 0.293981 0.979787 5.685451 - 20 1 3 3 1 24 0.404276 116.729 1145.8 1299.9 13.357 0.347235 0.103472 0.320231 0.953655 11.587397 - 21 1 4 2 0 24 0.401069 121.741 2696.8 2595.7 17.429 0.339205 0.111491 0.345247 0.929508 11.956338 - 22 1 4 2 1 48 0.414197 127.041 9334.1 9230.2 31.532 0.346321 0.121719 0.363044 0.907107 25.062881 - 23 1 3 3 2 24 0.457532 132.741 4943.5 5070.1 27.003 0.381974 0.135403 0.365354 0.886251 13.413371 - 24 1 4 2 2 24 0.755660 146.232 1629.3 1726.5 16.331 0.652895 0.186866 0.310303 0.848521 17.242252 - 25 1 4 3 0 24 1.222625 155.176 9408.7 9332.8 28.932 1.085192 0.252498 0.262741 0.831377 22.545769 - 26 1 5 0 0 6 1.222625 155.176 170.9 169.5 0.525 1.085192 0.252498 0.262741 0.831377 5.636442 + 1 1 1 0 0 6 0.665243 22.508 7203.4 7324.4 32.424 0.636629 0.053453 0.106739 4.156885 25.533165 + 2 1 1 1 0 12 0.642395 32.043 6318.8 6755.8 30.036 0.613194 0.054544 0.112613 2.939362 26.262938 + 3 1 1 1 1 8 0.624063 39.514 6878.7 6996.1 26.093 0.594237 0.055704 0.118209 2.399979 12.016245 + 4 1 2 0 0 6 0.607835 45.949 5372.3 4941.8 23.283 0.577341 0.056942 0.123873 2.078443 6.964681 + 5 1 2 1 0 24 0.592773 51.748 2855.5 2771.8 17.925 0.561562 0.058266 0.129767 1.859016 22.987938 + 6 1 2 1 1 24 0.578382 57.116 3039.2 3227.5 24.085 0.546402 0.059687 0.136009 1.697041 19.781029 + 7 1 2 2 0 12 0.550480 67.009 0.1 0.0 0.030 0.516765 0.062871 0.149958 1.469681 7.939377 + 8 1 2 2 1 24 0.536585 71.674 20799.8 21409.8 45.082 0.501887 0.064668 0.157894 1.385628 14.633998 + 9 1 3 0 0 6 0.536585 71.674 3940.5 4056.1 8.541 0.501887 0.064668 0.157894 1.385628 3.658499 + 10 1 3 1 0 24 0.522534 76.217 13268.1 13622.7 34.977 0.486759 0.066627 0.166651 1.314523 13.678393 + 11 1 3 1 1 24 0.508206 80.673 477.5 469.3 8.197 0.471244 0.068776 0.176403 1.253348 12.938837 + 12 1 2 2 2 8 0.493489 85.073 2902.1 2730.5 18.475 0.455208 0.071148 0.187359 1.199989 4.122622 + 13 1 3 2 0 24 0.478281 89.443 405.5 309.0 10.532 0.438524 0.073783 0.199784 1.152913 11.934164 + 14 1 3 2 1 48 0.462494 93.811 416.3 423.1 15.331 0.421069 0.076734 0.214014 1.110974 23.234653 + 15 1 4 0 0 6 0.428982 102.639 4796.1 4657.7 24.020 0.383436 0.083883 0.249700 1.039221 2.822761 + 16 1 3 2 2 24 0.411348 107.157 4399.3 4679.0 20.223 0.363196 0.088299 0.272341 1.008193 11.275879 + 17 1 4 1 0 24 0.411348 107.157 354.1 376.6 1.628 0.363196 0.088299 0.272341 1.008193 11.275879 + 18 1 4 1 1 24 0.393513 111.788 172.5 181.3 0.552 0.342232 0.093494 0.299108 0.979787 11.366376 + 19 1 3 3 0 12 0.393513 111.788 11550.3 12133.0 36.971 0.342232 0.093494 0.299108 0.979787 5.683188 + 20 1 3 3 1 24 0.376371 116.573 1159.1 1300.7 13.438 0.321249 0.099730 0.330530 0.953655 11.578339 + 21 1 4 2 0 24 0.362027 121.569 2703.8 2597.8 17.556 0.302078 0.107406 0.366176 0.929508 11.940996 + 22 1 4 2 1 48 0.355294 126.848 9306.7 9242.7 31.727 0.289158 0.117181 0.402617 0.907107 25.013470 + 23 1 3 3 2 24 0.366782 132.522 4909.2 5088.3 27.623 0.292622 0.130225 0.429826 0.886251 13.373430 + 24 1 4 2 2 24 0.553333 145.917 1626.1 1741.1 17.079 0.452601 0.178883 0.395498 0.848521 17.110455 + 25 1 4 3 0 24 0.897736 154.742 9303.3 9244.9 29.092 0.765120 0.239784 0.332940 0.831377 22.194666 + 26 1 5 0 0 6 0.897736 154.742 170.6 169.6 0.534 0.765120 0.239784 0.332940 0.831377 5.548666 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 nuclear - => Bragg R-factor: 4.29 Vol: 71.830( 0.000) Fract(%): 100.00( 0.56) - => Rf-factor= 2.30 ATZ: 203.711 Brindley: 1.0000 + => Bragg R-factor: 3.51 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.14 ATZ: 203.711 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale_ph1_pat1 136.05069 ( +/- 0.54135811 ) - -> Parameter number 2 : W-Cagl_ph1_pat1 0.59041089 ( +/- 0.70175105E-02 ) - -> Parameter number 3 : U-Cagl_ph1_pat1 0.14336255 ( +/- 0.30074082E-02 ) - -> Parameter number 4 : V-Cagl_ph1_pat1 -0.52216685 ( +/- 0.88482937E-02 ) - -> Parameter number 5 : Zero_pat1 -0.45501408 ( +/- 0.10736253E-01 ) - -> Parameter number 6 : Lambda_pat1 1.6238911 ( +/- 0.54062115E-04 ) - -> Parameter number 7 : Bck_0_pat1 777.52069 ( +/- 4.4352422 ) - -> Parameter number 8 : Bck_1_pat1 52.161037 ( +/- 11.022367 ) - -> Parameter number 9 : Bck_2_pat1 365.25705 ( +/- 28.543390 ) - -> Parameter number 10 : Bck_3_pat1 16.142534 ( +/- 19.944916 ) - -> Parameter number 11 : Bck_4_pat1 -413.53439 ( +/- 36.033504 ) - -> Parameter number 12 : Y-cos_ph1_pat1 0.54276168E-01( +/- 0.19804169E-02 ) - -> Parameter number 13 : X_B_ph1 0.19972004 ( +/- 0.16239197E-03 ) - -> Parameter number 14 : SyCos_pat1 0.10518164E-01( +/- 0.57394444E-02 ) - -> Parameter number 15 : Biso_La_ph1 0.53399444 ( +/- 0.20518685E-01 ) - -> Parameter number 16 : SySin_pat1 0.24192223 ( +/- 0.81607848E-02 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 156326598 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -717,7 +678,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -726,7 +687,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.191 seconds - 0.003 minutes + CPU Time: 0.602 seconds + 0.010 minutes - => Run finished at: Date: 08/06/2026 Time: 14:22:23.441 + => Run finished at: Date: 09/06/2026 Time: 12:42:02.322 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.pcr index f5e0343ff..5403470f9 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.pcr +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.pcr @@ -1,17 +1,17 @@ COMM LaB6 Ge(331) -! Current global Chi2 (Bragg contrib.) = 15.02 +! Current global Chi2 (Bragg contrib.) = 9.094 ! Files => DAT-file: ECH0030684_LaB6_1p622A.dat, PCR-file: ECH0030684_LaB6_1p622A !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 7 1 0 2 1 0 1 0 0 1 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 -3 10 -1 0 0 0 0 1 + 2 2 1 0 1 0 4 0 0 2 10 -1 0 0 0 0 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.623891 1.623891 0.00000 80.000 12.0000 0.0000 0.7000 180.00 0.0000 0.0000 + 1.622527 1.622527 0.00000 80.000 12.000 0.0000 0.7000 180.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 -100 0.10 0.04 0.04 0.04 0.04 4.1642 0.049998 163.7564 0.000 0.000 +200 0.10 0.04 0.04 0.04 0.04 4.1642 0.049998 163.7564 0.000 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 @@ -20,15 +20,15 @@ COMM LaB6 Ge(331) ! Additional scattering factors for Pattern# 1 B11 0.66500 0.00000 0 ! - 16 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 - -0.45501 51.0 0.01052 141.0 0.24192 161.0 1.623891 61.00 0 + -0.21110 0.0 0.05281 0.0 0.09068 0.0 1.622527 0.00 0 ! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) - 777.521 52.161 365.257 16.143 -413.534 0.000 - 71.00 81.00 91.00 101.00 111.00 0.00 + 782.022 75.285 291.744 -3.149 -329.244 0.000 + 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.2881 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.5101 !------------------------------------------------------------------------------- nuclear ! @@ -38,22 +38,22 @@ nuclear ! P m -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -La La 0.00000 0.00000 0.00000 0.53399 0.02083 0 0 0 0 - 0.00 0.00 0.00 151.00 0.00 -B B11 0.19972 0.50000 0.50000 0.39406 0.12500 0 0 0 0 - 131.00 0.00 0.00 0.00 0.00 +La La 0.00000 0.00000 0.00000 0.59951 0.02083 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +B B11 0.19978 0.50000 0.50000 0.44499 0.12500 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model - 136.0507 0.00000 0.00000 0.00000 0.00000 0.00000 0 - 11.00000 0.000 0.000 0.000 0.000 0.000 + 141.1285 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model - 0.143363 -0.522167 0.590411 0.000000 0.054276 0.000000 0.000000 0 - 31.00 41.00 21.00 0.00 121.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info + 0.089664 -0.375792 0.476524 0.000000 0.052425 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info 4.156885 4.156885 4.156885 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08000 0.08000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 10.000 163.756 1 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.prf b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.prf index e751cc1f8..98f24ef40 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.prf @@ -1,3200 +1,3266 @@ - LaB6 Ge(331) CELL: 4.15689 4.15689 4.15689 90.0000 90.0000 90.0000 SPGR: P m -3 m TEMP: 0.00 - 1 3194 1.62389 1.62389 -0.45501 0.01052 0.24192 0 - 28 0 2 - 0.00000 10.00000 - 164.00000 180.00000 - 2Theta Yobs Ycal Yobs-Ycal Backg Bragg Posr (hkl) K - 4.1642 249.3 708.6 -10475.6 531.5 22.1749 0 ( 1 0 0) 0 1 - 4.2143 242.8 709.1 -10475.6 532.0 31.7532 0 ( 1 1 0) 0 1 - 4.2643 262.0 709.6 -10475.6 532.5 39.2555 0 ( 1 1 1) 0 1 - 4.3142 374.5 710.1 -10475.6 533.0 45.7163 0 ( 2 0 0) 0 1 - 4.3642 435.3 710.6 -10475.6 533.5 51.5364 0 ( 2 1 0) 0 1 - 4.4142 647.9 711.1 -10475.6 534.0 56.9221 0 ( 2 1 1) 0 1 - 4.4641 806.7 711.6 -10475.6 534.5 66.8443 0 ( 2 2 0) 0 1 - 4.5142 868.3 712.1 -10475.6 535.0 71.5220 0 ( 2 2 1) 0 1 - 4.5641 1082.8 712.6 -10475.6 535.5 71.5220 0 ( 3 0 0) 0 1 - 4.6140 1245.9 713.1 -10475.6 536.0 76.0754 0 ( 3 1 0) 0 1 - 4.6640 1161.6 713.6 -10475.6 536.5 80.5405 0 ( 3 1 1) 0 1 - 4.7139 1270.9 714.1 -10475.6 537.0 84.9482 0 ( 2 2 2) 0 1 - 4.7639 1353.1 714.6 -10475.6 537.5 89.3259 0 ( 3 2 0) 0 1 - 4.8139 1395.0 715.1 -10475.6 537.9 93.6995 0 ( 3 2 1) 0 1 - 4.8639 1344.3 715.6 -10475.6 538.4 102.5385 0 ( 4 0 0) 0 1 - 4.9136 1395.6 716.1 -10475.6 538.9 107.0605 0 ( 3 2 2) 0 1 - 4.9637 1418.4 716.6 -10475.6 539.4 107.0605 0 ( 4 1 0) 0 1 - 5.0138 1512.2 717.0 -10475.6 539.9 111.6954 0 ( 4 1 1) 0 1 - 5.0637 1533.2 717.5 -10475.6 540.4 111.6954 0 ( 3 3 0) 0 1 - 5.1165 1511.1 718.0 -10475.6 540.9 116.4857 0 ( 3 3 1) 0 1 - 5.1666 1557.8 718.5 -10475.6 541.3 121.4862 0 ( 4 2 0) 0 1 - 5.2167 1571.0 719.0 -10475.6 541.8 126.7727 0 ( 4 2 1) 0 1 - 5.2668 1524.0 719.5 -10475.6 542.3 132.4568 0 ( 3 3 2) 0 1 - 5.3167 1557.1 719.9 -10475.6 542.8 145.9030 0 ( 4 2 2) 0 1 - 5.3667 1518.5 720.4 -10475.6 543.2 154.8130 0 ( 4 3 0) 0 1 - 5.4168 1492.8 720.9 -10475.6 543.7 154.8130 0 ( 5 0 0) 0 1 - 5.4668 1467.5 721.3 -10475.6 544.2 169.2844 0 ( 4 3 1) 0 1 - 5.5168 1642.5 721.8 -10475.6 544.7 169.2844 0 ( 5 1 0) 0 1 - 5.5667 1467.9 722.3 -10475.6 545.1 - 5.6167 1480.7 722.8 -10475.6 545.6 - 5.6668 1504.7 723.2 -10475.6 546.1 - 5.7167 1493.8 723.7 -10475.6 546.5 - 5.7667 1526.2 724.1 -10475.6 547.0 - 5.8166 1448.0 724.6 -10475.6 547.4 - 5.8666 1480.7 725.1 -10475.6 547.9 - 5.9165 1399.5 725.5 -10475.6 548.4 - 5.9665 1416.7 726.0 -10475.6 548.8 - 6.0165 1395.4 726.4 -10475.6 549.3 - 6.0665 1287.2 726.9 -10475.6 549.7 - 6.1164 1413.8 727.3 -10475.6 550.2 - 6.1662 1294.1 727.8 -10475.6 550.6 - 6.2162 1329.7 728.2 -10475.6 551.1 - 6.2663 1295.2 728.7 -10475.6 551.5 - 6.3162 1221.6 729.1 -10475.6 552.0 - 6.3616 1239.2 729.5 -10475.6 552.4 - 6.4117 1234.4 730.0 -10475.6 552.8 - 6.4618 1176.3 730.4 -10475.6 553.3 - 6.5119 1230.7 730.9 -10475.6 553.7 - 6.5618 1157.7 731.3 -10475.6 554.1 - 6.6118 1123.2 731.7 -10475.6 554.6 - 6.6619 1173.2 732.2 -10475.6 555.0 - 6.7119 1163.5 732.6 -10475.6 555.4 - 6.7619 1160.6 733.0 -10475.6 555.9 - 6.8118 1090.3 733.5 -10475.6 556.3 - 6.8618 1089.2 733.9 -10475.6 556.7 - 6.9119 1115.9 734.3 -10475.6 557.2 - 6.9618 1035.1 734.8 -10475.6 557.6 - 7.0118 1073.9 735.2 -10475.6 558.0 - 7.0617 1088.7 735.6 -10475.6 558.5 - 7.1117 1060.7 736.0 -10475.6 558.9 - 7.1616 1001.2 736.5 -10475.6 559.3 - 7.2116 1051.1 736.9 -10475.6 559.7 - 7.2616 1038.8 737.3 -10475.6 560.1 - 7.3116 987.6 737.7 -10475.6 560.6 - 7.3615 1032.9 738.1 -10475.6 561.0 - 7.4113 1014.7 738.5 -10475.6 561.4 - 7.4613 967.7 739.0 -10475.6 561.8 - 7.5114 1053.0 739.4 -10475.6 562.2 - 7.5613 987.2 739.8 -10475.6 562.6 - 7.6176 1027.2 740.3 -10475.6 563.1 - 7.6677 957.7 740.7 -10475.6 563.5 - 7.7178 950.3 741.1 -10475.6 563.9 - 7.7679 965.6 741.5 -10475.6 564.3 - 7.8179 908.6 741.9 -10475.6 564.7 - 7.8678 990.9 742.3 -10475.6 565.1 - 7.9179 948.8 742.7 -10475.6 565.5 - 7.9679 1014.2 743.1 -10475.6 565.9 - 8.0180 909.6 743.5 -10475.6 566.3 - 8.0678 963.5 743.9 -10475.6 566.7 - 8.1179 957.0 744.3 -10475.6 567.1 - 8.1679 941.6 744.7 -10475.6 567.5 - 8.2178 944.7 745.1 -10475.6 567.9 - 8.2678 958.4 745.5 -10475.6 568.3 - 8.3178 915.6 745.9 -10475.6 568.7 - 8.3677 926.9 746.3 -10475.6 569.1 - 8.4176 898.3 746.6 -10475.6 569.5 - 8.4676 883.9 747.0 -10475.6 569.9 - 8.5176 908.0 747.4 -10475.6 570.3 - 8.5676 840.8 747.8 -10475.6 570.6 - 8.6175 854.4 748.2 -10475.6 571.0 - 8.6673 909.8 748.6 -10475.6 571.4 - 8.7174 933.9 748.9 -10475.6 571.8 - 8.7675 884.0 749.3 -10475.6 572.2 - 8.8174 872.5 749.7 -10475.6 572.6 - 8.8702 889.4 750.1 -10475.6 573.0 - 8.9203 872.9 750.5 -10475.6 573.3 - 8.9704 910.7 750.9 -10475.6 573.7 - 9.0205 870.0 751.2 -10475.6 574.1 - 9.0704 860.0 751.6 -10475.6 574.5 - 9.1204 858.0 752.0 -10475.6 574.8 - 9.1704 834.3 752.4 -10475.6 575.2 - 9.2205 856.8 752.7 -10475.6 575.6 - 9.2705 837.2 753.1 -10475.6 575.9 - 9.3204 822.6 753.5 -10475.6 576.3 - 9.3704 863.2 753.8 -10475.6 576.7 - 9.4205 827.6 754.2 -10475.6 577.0 - 9.4704 826.7 754.5 -10475.6 577.4 - 9.5204 842.4 754.9 -10475.6 577.8 - 9.5703 902.9 755.3 -10475.6 578.1 - 9.6203 827.2 755.6 -10475.6 578.5 - 9.6702 846.3 756.0 -10475.6 578.8 - 9.7201 825.7 756.3 -10475.6 579.2 - 9.7702 765.9 756.7 -10475.6 579.5 - 9.8201 845.0 757.0 -10475.6 579.9 - 9.8701 850.4 757.4 -10475.6 580.2 - 9.9199 841.4 757.7 -10475.6 580.6 - 9.9699 832.2 758.1 -10475.6 580.9 - 10.0200 780.7 758.4 -10453.4 581.3 - 10.0699 839.4 758.8 -10395.0 581.6 - 10.1250 805.0 759.2 -10429.8 582.0 - 10.1751 736.6 759.5 -10498.6 582.4 - 10.2252 815.4 759.9 -10420.1 582.7 - 10.2753 793.9 760.2 -10441.9 583.1 - 10.3252 817.7 760.6 -10418.5 583.4 - 10.3752 770.7 760.9 -10465.8 583.7 - 10.4252 804.5 761.2 -10432.4 584.1 - 10.4753 727.0 761.6 -10510.2 584.4 - 10.5253 751.8 761.9 -10485.8 584.8 - 10.5752 764.0 762.2 -10473.8 585.1 - 10.6252 802.5 762.6 -10435.7 585.4 - 10.6753 752.7 762.9 -10485.8 585.8 - 10.7252 793.8 763.2 -10445.0 586.1 - 10.7752 776.9 763.6 -10462.3 586.4 - 10.8251 791.1 763.9 -10448.5 586.7 - 10.8750 788.8 764.2 -10451.1 587.1 - 10.9250 784.6 764.6 -10455.6 587.4 - 10.9749 775.3 764.9 -10465.2 587.7 - 11.0250 754.2 765.2 -10486.7 588.0 - 11.0749 787.3 765.5 -10453.8 588.4 - 11.1249 813.3 765.8 -10428.1 588.7 - 11.1746 713.6 766.2 -10528.2 589.0 - 11.2247 731.3 766.5 -10510.8 589.3 - 11.2748 726.1 766.8 -10516.3 589.7 - 11.3247 779.3 767.1 -10463.5 590.0 - 11.3744 762.1 767.4 -10481.0 590.3 - 11.4245 760.1 767.8 -10483.3 590.6 - 11.4746 802.5 768.1 -10441.2 590.9 - 11.5247 755.9 768.4 -10488.1 591.2 - 11.5747 768.5 768.7 -10475.8 591.5 - 11.6246 790.0 769.0 -10454.6 591.9 - 11.6747 734.1 769.3 -10510.9 592.2 - 11.7247 784.4 769.6 -10460.8 592.5 - 11.7748 724.7 769.9 -10520.9 592.8 - 11.8246 779.1 770.2 -10466.8 593.1 - 11.8746 752.7 770.5 -10493.4 593.4 - 11.9247 733.5 770.8 -10512.9 593.7 - 11.9746 746.8 771.1 -10500.0 594.0 - 12.0246 765.6 771.4 -10481.5 594.3 - 12.0746 750.7 771.7 -10496.7 594.6 - 12.1245 779.9 772.0 -10467.8 594.9 - 12.1744 761.6 772.3 -10486.4 595.2 - 12.2244 725.7 772.6 -10522.6 595.5 - 12.2744 807.2 772.9 -10441.4 595.8 - 12.3244 745.8 773.2 -10503.1 596.1 - 12.3743 788.0 773.5 -10461.1 596.4 - 12.4241 725.6 773.8 -10523.8 596.7 - 12.4742 761.6 774.1 -10488.1 597.0 - 12.5242 768.7 774.4 -10481.4 597.2 - 12.5741 785.7 774.7 -10464.6 597.5 - 12.6135 764.4 774.9 -10486.2 597.8 - 12.6636 727.5 775.2 -10523.4 598.0 - 12.7136 746.8 775.5 -10504.3 598.3 - 12.7638 786.3 775.8 -10465.1 598.6 - 12.8137 765.9 776.1 -10485.7 598.9 - 12.8637 776.8 776.3 -10475.2 599.2 - 12.9137 736.7 776.6 -10515.6 599.5 - 12.9638 728.2 776.9 -10524.4 599.7 - 13.0138 757.2 777.2 -10495.6 600.0 - 13.0637 781.6 777.5 -10471.4 600.3 - 13.1137 763.7 777.7 -10489.7 600.6 - 13.1638 732.7 778.0 -10520.9 600.9 - 13.2136 745.9 778.3 -10508.0 601.1 - 13.2636 760.5 778.6 -10493.7 601.4 - 13.3136 784.2 778.8 -10470.2 601.7 - 13.3635 741.5 779.1 -10513.3 601.9 - 13.4135 733.6 780.4 -10522.4 602.2 - 13.4634 775.0 780.7 -10481.3 602.5 - 13.5134 758.7 781.0 -10498.0 602.7 - 13.5634 754.4 781.3 -10502.5 603.0 - 13.6134 701.2 781.5 -10556.0 603.3 - 13.6631 778.4 781.8 -10479.1 603.5 - 13.7132 739.7 782.1 -10518.0 603.8 - 13.7633 722.3 782.4 -10535.7 604.1 - 13.8132 779.2 782.7 -10479.1 604.3 - 13.8679 740.3 783.0 -10518.3 604.6 - 13.9180 738.7 783.2 -10520.2 604.9 - 13.9681 784.7 783.5 -10474.5 605.1 - 14.0182 755.8 783.8 -10503.6 605.4 - 14.0681 733.0 784.0 -10526.6 605.6 - 14.1181 725.4 784.3 -10534.6 605.9 - 14.1682 754.7 784.6 -10505.5 606.2 - 14.2182 765.2 784.9 -10495.3 606.4 - 14.2683 801.3 785.1 -10459.5 606.7 - 14.3181 804.7 785.4 -10456.3 606.9 - 14.3681 756.4 785.7 -10504.9 607.2 - 14.4182 766.1 785.9 -10495.5 607.4 - 14.4681 780.8 786.2 -10481.0 607.7 - 14.5181 741.1 786.4 -10521.0 607.9 - 14.5681 729.7 786.7 -10532.6 608.2 - 14.6180 750.0 787.0 -10512.6 608.4 - 14.6679 759.6 787.2 -10503.3 608.6 - 14.7179 758.7 787.5 -10504.4 608.9 - 14.7679 777.1 787.8 -10486.2 609.1 - 14.8179 741.1 788.0 -10522.5 609.4 - 14.8678 738.3 788.3 -10525.6 609.6 - 14.9176 764.5 788.5 -10499.6 609.8 - 14.9677 764.5 788.8 -10499.9 610.1 - 15.0177 796.7 789.1 -10468.0 610.3 - 15.0676 744.1 789.3 -10520.8 610.5 - 15.1240 723.9 789.6 -10541.3 610.8 - 15.1741 750.8 789.9 -10514.6 611.0 - 15.2241 795.6 790.1 -10470.1 611.3 - 15.2742 747.7 790.4 -10518.3 611.5 - 15.3242 745.6 790.6 -10520.7 611.7 - 15.3742 743.1 790.9 -10523.4 612.0 - 15.4242 773.5 791.1 -10493.3 612.2 - 15.4742 765.9 791.4 -10501.2 612.4 - 15.5243 699.9 791.6 -10567.4 612.6 - 15.5742 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1568.43 -237.86 + 153.790 1524.50 1702.88 -178.38 + 153.840 1744.39 1874.04 -129.65 + 153.890 1963.43 2080.52 -117.09 + 153.940 2426.97 2326.15 100.82 + 153.990 2891.28 2612.90 278.38 + 154.040 3270.53 2943.12 327.41 + 154.090 3590.64 3317.33 273.31 + 154.140 4248.34 3733.04 515.30 + 154.190 4713.04 4185.71 527.33 + 154.240 5098.39 4666.67 431.73 + 154.290 5593.74 5169.47 424.27 + 154.340 5817.80 5680.47 137.33 + 154.390 6191.93 6181.58 10.35 + 154.440 6598.96 6658.56 -59.60 + 154.490 6976.38 7090.79 -114.41 + 154.540 7353.49 7460.61 -107.12 + 154.590 7641.19 7752.98 -111.79 + 154.640 7776.45 7957.12 -180.67 + 154.690 7892.90 8067.36 -174.46 + 154.740 7917.59 8083.13 -165.54 + 154.790 7874.63 8009.30 -134.67 + 154.839 7726.31 7854.95 -128.64 + 154.890 7715.86 7629.63 86.23 + 154.940 7527.01 7347.41 179.60 + 154.990 7160.09 7022.68 137.41 + 155.042 6822.30 6647.14 175.16 + 155.092 6701.23 6269.01 432.22 + 155.142 6248.44 5881.41 367.03 + 155.192 5780.20 5492.49 287.71 + 155.242 5380.80 5111.10 269.70 + 155.292 4889.18 4742.88 146.30 + 155.342 4403.32 4391.84 11.48 + 155.392 4143.75 4062.08 81.67 + 155.442 3565.15 3754.81 -189.66 + 155.492 3304.11 3471.09 -166.98 + 155.542 3130.39 3208.62 -78.23 + 155.592 2899.81 2966.93 -67.12 + 155.642 2707.41 2746.56 -39.15 + 155.692 2511.48 2544.74 -33.26 + 155.742 2332.83 2361.50 -28.67 + 155.792 2234.37 2195.27 39.10 + 155.842 2066.28 2044.87 21.41 + 155.892 1884.79 1909.01 -24.22 + 155.942 1831.06 1786.45 44.61 + 155.992 1702.58 1676.65 25.93 + 156.042 1536.86 1578.63 -41.77 + 156.092 1392.33 1491.81 -99.48 + 156.142 1403.82 1414.63 -10.81 + 156.192 1340.29 1346.88 -6.59 + 156.242 1260.93 1287.91 -26.98 + 156.291 1177.96 1237.68 -59.72 + 156.341 1196.91 1193.18 3.73 + 156.391 1100.68 1154.97 -54.29 + 156.441 1090.03 1122.29 -32.26 + 156.491 1043.67 1094.54 -50.87 + 156.541 1071.26 1070.94 0.32 + 156.591 1022.03 1050.88 -28.85 + 156.641 1028.42 1033.86 -5.44 + 156.691 978.65 1019.40 -40.75 + 156.741 975.45 1007.10 -31.65 + 156.791 938.21 996.53 -58.32 + 156.841 909.07 987.39 -78.32 + 156.891 901.99 979.48 -77.49 + 156.941 918.38 972.51 -54.13 + 156.991 923.55 966.35 -42.80 + 157.041 980.39 960.83 19.56 + 157.091 929.91 955.86 -25.95 + 157.141 909.48 951.33 -41.85 + 157.191 897.31 947.17 -49.86 + 157.241 913.51 943.34 -29.83 + 157.291 927.18 939.78 -12.60 + 157.340 914.94 936.47 -21.53 + 157.390 875.70 933.36 -57.66 + 157.441 871.56 930.44 -58.88 + 157.490 868.81 927.69 -58.88 + 157.529 880.75 925.68 -44.93 + 157.579 870.53 923.19 -52.66 + 157.629 842.80 920.84 -78.04 + 157.679 894.07 918.61 -24.54 + 157.729 906.30 916.50 -10.20 + 157.779 892.17 914.49 -22.32 + 157.829 918.69 912.58 6.11 + 157.879 867.16 910.76 -43.60 + 157.929 910.07 909.03 1.04 + 157.979 832.95 907.39 -74.44 + 158.029 872.59 905.81 -33.22 + 158.079 881.02 904.30 -23.28 + 158.129 910.25 902.87 7.38 + 158.179 834.55 901.50 -66.95 + 158.229 887.76 900.18 -12.42 + 158.279 869.35 898.92 -29.57 + 158.329 852.43 897.72 -45.29 + 158.379 897.17 896.56 0.61 + 158.429 904.44 895.45 8.99 + 158.479 899.39 894.39 5.00 + 158.529 974.94 893.37 81.57 + 158.579 886.55 892.39 -5.84 + 158.629 888.35 891.44 -3.09 + 158.679 894.56 890.54 4.02 + 158.729 887.59 889.67 -2.08 + 158.783 933.20 888.76 44.44 + 158.833 920.73 887.96 32.77 + 158.883 858.56 887.18 -28.62 + 158.933 873.86 886.44 -12.58 + 158.983 898.25 885.73 12.52 + 159.033 865.06 885.04 -19.98 + 159.083 905.02 884.38 20.64 + 159.133 924.46 883.74 40.72 + 159.183 881.28 883.13 -1.85 + 159.233 858.94 882.54 -23.60 + 159.283 933.10 881.98 51.12 + 159.333 979.00 881.43 97.57 + 159.383 936.92 880.91 56.01 + 159.433 882.29 880.41 1.88 + 159.483 924.36 879.92 44.44 + 159.533 935.60 879.46 56.14 + 159.583 930.18 879.02 51.16 + 159.633 901.98 878.59 23.39 + 159.683 941.62 878.19 63.43 + 159.733 963.43 877.80 85.63 + 159.783 864.83 877.43 -12.60 + 159.832 941.26 877.07 64.19 + 159.883 912.89 876.73 36.16 + 159.933 964.01 876.41 87.60 + 159.982 944.89 876.10 68.79 + 160.041 963.06 875.76 87.30 + 160.091 913.88 875.49 38.39 + 160.141 960.61 875.23 85.38 + 160.192 973.14 874.99 98.15 + 160.241 943.27 874.76 68.51 + 160.291 880.56 874.55 6.01 + 160.341 928.16 874.35 53.81 + 160.392 907.78 874.17 33.61 + 160.442 901.10 874.00 27.10 + 160.491 919.39 873.85 45.54 + 160.541 937.45 873.71 63.74 + 160.592 946.58 873.58 73.00 + 160.641 959.96 873.47 86.49 + 160.691 902.51 873.38 29.13 + 160.741 895.89 873.30 22.59 + 160.791 999.19 873.23 125.96 + 160.841 911.04 873.18 37.86 + 160.891 961.51 873.14 88.37 + 160.941 936.45 873.12 63.33 + 160.991 945.28 873.11 72.17 + 161.041 933.90 873.12 60.78 + 161.091 939.15 873.14 66.01 + 161.141 983.45 873.17 110.28 + 161.191 902.91 873.23 29.68 + 161.241 945.82 873.29 72.53 + 161.297 924.10 873.39 50.71 + 161.347 960.85 873.49 87.36 + 161.397 908.65 873.61 35.04 + 161.447 938.06 873.74 64.32 + 161.497 886.22 873.89 12.33 + 161.547 934.11 874.06 60.05 + 161.597 923.08 874.24 48.84 + 161.647 947.87 874.45 73.42 + 161.697 1005.47 874.67 130.80 + 161.747 920.53 874.90 45.63 + 161.797 957.30 875.16 82.14 + 161.847 1002.40 875.43 126.97 + 161.897 937.29 875.73 61.56 + 161.947 924.22 876.04 48.18 + 161.997 925.53 876.37 49.16 + 162.047 953.83 876.73 77.10 + 162.097 878.26 877.10 1.16 + 162.147 905.23 877.50 27.73 + 162.197 925.70 877.91 47.79 + 162.247 878.28 878.35 -0.07 + 162.297 858.43 878.82 -20.39 + 162.347 913.07 879.30 33.77 + 162.397 889.83 879.81 10.02 + 162.447 926.53 880.35 46.18 + 162.497 902.39 880.91 21.48 + 162.557 966.16 881.61 84.55 + 162.607 905.06 882.23 22.83 + 162.657 944.70 882.88 61.82 + 162.707 935.82 883.56 52.26 + 162.757 957.39 884.26 73.13 + 162.807 909.22 885.00 24.22 + 162.857 988.54 885.76 102.78 + 162.907 923.08 886.56 36.52 + 162.957 907.31 887.39 19.92 + 163.007 893.08 888.26 4.82 + 163.057 911.54 889.16 22.38 + 163.107 983.70 890.10 93.60 + 163.157 1060.96 891.08 169.88 + 163.207 928.88 892.09 36.79 + 163.257 960.16 893.15 67.01 + 163.307 968.35 894.25 74.10 + 163.357 961.79 895.40 66.39 + 163.407 954.64 896.59 58.05 + 163.457 916.09 897.84 18.25 + 163.507 981.89 899.14 82.75 + 163.557 916.63 900.49 16.14 + 163.606 919.80 901.90 17.90 + 163.656 972.91 903.37 69.54 + 163.706 1058.06 904.91 153.15 + 163.756 1061.08 781.44 279.64 +END +WAVES Phase1, tik1 +BEGIN + 22.297 -1396 + 31.832 -1396 + 39.303 -1396 + 45.738 -1396 + 51.537 -1396 + 56.905 -1396 + 66.798 -1396 + 71.463 -1396 + 71.463 -1396 + 76.006 -1396 + 80.462 -1396 + 84.862 -1396 + 89.232 -1396 + 93.600 -1396 + 102.428 -1396 + 106.946 -1396 + 106.946 -1396 + 111.576 -1396 + 111.576 -1396 + 116.362 -1396 + 121.357 -1396 + 126.637 -1396 + 132.311 -1396 + 145.705 -1396 + 154.531 -1396 + 154.531 -1396 + 168.477 -1396 + 168.477 -1396 +END +WAVES Excrg1, excl1 +BEGIN + 4.16 -1396 + 10.00 -1396 +END +WAVES Excrg2, excl2 +BEGIN + 164.00 -1396 + 163.76 -1396 +END +X Silent 1 +X DefaultFont Times +X Display Iobs, Icalc, Diff vs TwoTheta +X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) +X SetAxis bottom 4.16, 163.76 +X Modify lsize(Iobs)=2 +X Modify offset(Diff)={0, -9327} +X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) +X Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A\rDate of fit: \Z09 09/06/2026/ 12:42:02.1\Z12\rnuclear\rChi2 = 8.84" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: LaB6 Ge(331) +X | Date of run: 09/06/2026 / 12:42:02.1 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.sum b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.sum index 59638a781..99c91a227 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 08/06/2026 Time: 14:22:23.253 + Date: 09/06/2026 Time: 12:42:01.720 => PCR file code: ECH0030684_LaB6_1p622A => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -21,23 +21,22 @@ => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 => Analysis of refinement at the end - => Wavelengths: 1.62389 1.62389 + => Wavelengths: 1.62253 1.62253 => Cos(Monochromator angle)= 0.0000 => Absorption correction (AC), muR-eff = 0.7000 0.0000 => AC : Cylinder Debye-Scherrer (Hewat formula) => Base of peaks: 2.0*HW* 12.00 - => Wavelength is refined ==> Angular range, step and number of points: 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 4.711 g/cm3 - => Scor: 3.3300 + => Scor: 2.9554 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 16 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -50,8 +49,8 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.534( 20) 0.021( 0) 1 - B 0.19972( 16) 0.50000( 0) 0.50000( 0) 0.394( 0) 0.125( 0) 6 + La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.600( 0) 0.021( 0) 1 + B 0.19978( 0) 0.50000( 0) 0.50000( 0) 0.445( 0) 0.125( 0) 6 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -63,12 +62,12 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 136.050689697 0.541358113 + => overall scale factor : 141.1285 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.14336 0.00301 - -0.52217 0.00885 - 0.59041 0.00702 + => Halfwidth parameters : 0.08966 0.00000 + -0.37579 0.00000 + 0.47652 0.00000 => Preferred orientation: 0.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.00000 0.00000 @@ -76,7 +75,7 @@ 0.00000 0.00000 0.00000 0.00000 => X and y parameters : 0.00000 0.00000 - 0.05428 0.00198 + 0.05243 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -84,163 +83,61 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.800000E-01 0.00000 + 0.800000E-01 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -0.4550 0.0107 - => Refined wavelength: 1.623891 0.000054 + => Zero-point: -0.2111 0.0000 => Background Polynomial Parameters ==> - 777.52 4.4352 - 52.161 11.022 - 365.26 28.543 - 16.143 19.945 - -413.53 36.034 + 782.02 0.0000 + 75.285 0.0000 + 291.74 0.0000 + -3.1490 0.0000 + -329.24 0.0000 0.0000 0.0000 - => Cos(2theta)-shift parameter : 0.0105 0.0057 - => Sin(2theta)-shift parameter : 0.2419 0.0082 + => Cos(2theta)-shift parameter : 0.0528 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => Cycle: 1 => MaxCycle:100 - => N-P+C: 3060 + => Cycle: 1 => MaxCycle:200 + => N-P+C: 3076 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.80 Rwp: 10.5 Rexp: 2.75 Chi2: 14.7 L.S. refinement + => Rp: 6.13 Rwp: 8.20 Rexp: 2.76 Chi2: 8.84 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 15.5 Rwp: 17.9 Rexp: 4.68 Chi2: 14.7 - => Deviance: 0.649E+05 Dev* : 21.19 - => DW-Stat.: 0.2431 DW-exp: 1.8984 - => N-sigma of the GoF: 535.391 + => Rp: 12.2 Rwp: 13.9 Rexp: 4.69 Chi2: 8.84 + => Deviance: 0.356E+05 Dev* : 11.58 + => DW-Stat.: 0.3573 DW-exp: 1.8880 + => N-sigma of the GoF: 307.350 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 2993 + => N-P+C: 2989 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.85 Rwp: 10.6 Rexp: 2.74 Chi2: 15.0 L.S. refinement + => Rp: 6.17 Rwp: 8.24 Rexp: 2.74 Chi2: 9.06 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 15.5 Rwp: 17.9 Rexp: 4.63 Chi2: 15.0 - => Deviance: 0.648E+05 Dev* : 21.64 - => DW-Stat.: 0.2435 DW-exp: 1.8974 - => N-sigma of the GoF: 541.296 + => Rp: 12.1 Rwp: 13.9 Rexp: 4.62 Chi2: 9.06 + => Deviance: 0.355E+05 Dev* : 11.88 + => DW-Stat.: 0.3585 DW-exp: 1.8863 + => N-sigma of the GoF: 311.690 - => Global user-weigthed Chi2 (Bragg contrib.): 15.0 + => Global user-weigthed Chi2 (Bragg contrib.): 9.09 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 nuclear - => Bragg R-factor: 4.29 Vol: 71.830( 0.000) Fract(%): 100.00( 0.56) - => Rf-factor= 2.30 ATZ: 203.711 Brindley: 1.0000 - - - ---------------------------------------------------- - - ANALYSIS OF THE REFINEMENT FOR PATTERN # 1 - - ---------------------------------------------------- - - - => GLOBAL INDICATORS: - - The first and last reflections appears at: - 2theta(degrees)/T.O.F(microsecs)/Energy(KeV) => 22.527 155.176 - s (angstroms-1) => 0.2406 1.2028 - D (angstroms ) => 4.1569 0.8314 - sin(theta/lamb) => 0.1203 0.6014 - Q (angstroms-1) => 3.0230 15.1151 - - The average FWHM is: 0.5922 Fwhm(av)/step = 11.8481 - - => Sum(Yiobs-Yical): 15005.76 39803.15 17015.02 8062.39 <- Four regions - Total -> 79886.32 - - Expected Rp (background uncorrected): 1.87 Observed-> 7.80 - Expected cRp(background corrected): 3.73 Observed-> 15.54 - -> Ratio Rp/Exp=cRp/cExp: 4.17 - Weighted Average Bragg R-factor: 4.29 - Weighted Average RF-factor: 2.30 - Reduced Chi-square : 14.99 - - => Total number of "independent" reflections: 26 - Effective number (account for resolution) of reflections: - at level p=1.00 : 22.0 - at level p=0.50 : 22.0 - at level p=0.25 : 22.0 - - A reflection contributes as x/(x+nearest), where "x" - is the fraction of the total area of the current phase and - "nearest" is the number of adjacent reflections verifying the formula: - - Postn-p*FWHM <= Postn(adjacent) <= Postn+p*FWHM - - "nearest" is weighted by the corresponding "x(s)" - - => Number of global refined parameters: 9 - Number of profile refined parameters: 5 - Number of intensity-affecting refined parameters: 2 - (Preferred orientation belongs to this class) - - => (Effective Number of reflections)/(Number of intensity parameters)= refni - Ratio ( Optimistic view,p=0.25): 11.0 - Ratio (Pessimistic view,p=1.00): 11.0 - Ratio ( Eclectic view,p=0.50): 11.0 - - => PHASE DEPENDENT INDICATORS: - - => Positions and FWHM of the sharpest reflection - - Phase 2Theta/TOF FWHM Q DQ Delta Dd/d(%) - - 1 121.74 0.4011 6.7597 0.01318 0.14434 0.195 - - Q ,DQ(FWHM in Q-space) and Delta are given in 1/angstroms - Delta is the expected step between consecutive reflections at Q - - Phase %Cont Nintdp Nprofp Nref Enref(Effective) - R:p=1 R:p=1/2 R:p=1/4 - 1 100.00 2 5 26 22.00 22.00 22.00 - 11.00 11.00 11.00 - Where: - %Cont: percentage of the total integrated intensity (100x) - Nintdp: Number of intensity-affecting refined parameters - Nprofp: Number of profile refined parameters - Nref: Number "independent" contributing reflections - Enref: Effective Number of reflections for each p-value -R:p=1/n: Ratio Enref(Effective)/Nintdp <- "Solvability Index" - - - => ANALYSIS OF STANDARD DEVIATIONS - - Phase: 1 Degrees of freedom for p=1, 1/2, 1/4: 20.00 20.00 20.00 - Chi2 based on integrated intensities: 192.52 192.52 192.52 - Calculated with Scott'S FORMULA : 2094.85 2094.85 2094.85 - - => Standard deviations concern the PRECISION of parameters and - represent ACCURACY only if there is no systematic errors - A better estimate of the accuracy of structural parameters - is obtained multiplying sigmas by the parameter SCOR - -> SCOR = 3.3300 { Berar'S FORMULA} - -> SCOR = 3.4421 {Pawley'S FORMULA} - -> Application of modified Scott'S FORMULA - SCOR(p=1,1/2,1/4) = 3.58 3.58 3.58 - SCOR(expected Si) = 11.8206 11.8206 11.8206 - Warning! Do not take into account Scott'S SCOR - These indicators are under test.... - - => ANALYSIS OF CORRELATED PARAMETERS - - -> The number of correlated parameters is : 0 - - => WARNING!: - Reduced Chi-square TOO HIGH, the model is probably good but - the residuals are dominated by systematic errors in profile. + => Bragg R-factor: 3.51 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.14 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.191 seconds - 0.003 minutes + CPU Time: 0.602 seconds + 0.010 minutes - => Run finished at: Date: 08/06/2026 Time: 14:22:23.441 + => Run finished at: Date: 09/06/2026 Time: 12:42:02.322 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.fst b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.fst index 42066cd1e..f9210456f 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.fst +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.fst @@ -4,4 +4,4 @@ SPACEG P m -3 m CELL 4.156885 4.156885 4.156885 90.0000 90.0000 90.0000 DISPLAY MULTIPLE BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 ATOM La La 0.00000 0.00000 0.00000 -ATOM B B 0.19972 0.50000 0.50000 +ATOM B B 0.19978 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.sub b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.sub index d2654e1f6..26a531252 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.sub +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A1.sub @@ -1,3195 +1,3195 @@ ! Phase No.: 1 nuclear - 4.599954 0.0000 - 4.649889 0.0000 - 4.699824 0.0000 - 4.749580 0.0000 - 4.799485 0.0000 - 4.849460 0.0000 - 4.899236 0.0000 - 4.949151 0.0000 - 4.998996 0.0000 - 5.048831 0.0000 - 5.098647 0.0000 - 5.148492 0.0000 - 5.198428 0.0000 - 5.248283 0.0000 - 5.298129 0.0000 - 5.347794 0.0000 - 5.397769 0.0000 - 5.447725 0.0000 - 5.497520 0.0000 - 5.550250 0.0000 - 5.600245 0.0000 - 5.650210 0.0000 - 5.700215 0.0000 - 5.750061 0.0000 - 5.799916 0.0000 - 5.849872 0.0000 - 5.899807 0.0000 - 5.949742 0.0000 - 5.999498 0.0000 - 6.049414 0.0000 - 6.099389 0.0000 - 6.149164 0.0000 - 6.199069 0.0000 - 6.248925 0.0000 - 6.298751 0.0000 - 6.348567 0.0000 - 6.398413 0.0000 - 6.448348 0.0000 - 6.498214 0.0000 - 6.548049 0.0000 - 6.597715 0.0000 - 6.647691 0.0000 - 6.697646 0.0000 - 6.747442 0.0000 - 6.792737 0.0000 - 6.842732 0.0000 - 6.892708 0.0000 - 6.942703 0.0000 - 6.992549 0.0000 - 7.042415 0.0000 - 7.092371 0.0000 - 7.142306 0.0000 - 7.192242 0.0000 - 7.241988 0.0000 - 7.291903 0.0000 - 7.341879 0.0000 - 7.391655 0.0000 - 7.441571 0.0000 - 7.491416 0.0000 - 7.541243 0.0000 - 7.591059 0.0000 - 7.640914 0.0000 - 7.690850 0.0000 - 7.740706 0.0000 - 7.790542 0.0000 - 7.840209 0.0000 - 7.890194 0.0000 - 7.940150 0.0000 - 7.989945 0.0000 - 8.046159 0.0000 - 8.096164 0.0000 - 8.146130 0.0000 - 8.196126 0.0000 - 8.245982 0.0000 - 8.295837 0.0000 - 8.345794 0.0000 - 8.395729 0.0000 - 8.445664 0.0000 - 8.495421 0.0000 - 8.545328 0.0000 - 8.595303 0.0000 - 8.645080 0.0000 - 8.694996 0.0000 - 8.744842 0.0000 - 8.794678 0.0000 - 8.844494 0.0000 - 8.894341 0.0000 - 8.944276 0.0000 - 8.994132 0.0000 - 9.043979 0.0000 - 9.093645 0.0000 - 9.143621 0.0000 - 9.193578 0.0000 - 9.243374 0.0000 - 9.296103 0.0000 - 9.346100 0.0000 - 9.396066 0.0000 - 9.446072 0.0000 - 9.495918 0.0000 - 9.545774 0.0000 - 9.595731 0.0000 - 9.645667 0.0000 - 9.695603 0.0000 - 9.745359 0.0000 - 9.795277 0.0000 - 9.845252 0.0000 - 9.895028 0.0000 - 9.944934 0.0000 - 9.994791 0.0000 - 10.044618 0.0000 - 10.094435 0.0000 - 10.144280 0.0000 - 10.194217 0.0000 - 10.244083 0.0000 - 10.293920 0.0000 - 10.343587 0.0000 - 10.393562 0.0000 - 10.443520 0.0000 - 10.493316 0.0000 - 10.548292 0.0000 - 10.598289 0.0000 - 10.648264 0.0000 - 10.698261 0.0000 - 10.748107 0.0000 - 10.797975 0.0000 - 10.847930 0.0000 - 10.897867 0.0000 - 10.947803 0.0000 - 10.997550 0.0000 - 11.047466 0.0000 - 11.097444 0.0000 - 11.147221 0.0000 - 11.197137 0.0000 - 11.246984 0.0000 - 11.296810 0.0000 - 11.346626 0.0000 - 11.396483 0.0000 - 11.446421 0.0000 - 11.496277 0.0000 - 11.546114 0.0000 - 11.595781 0.0000 - 11.645767 0.0000 - 11.695724 0.0000 - 11.745522 0.0000 - 11.795149 0.0000 - 11.845155 0.0000 - 11.895122 0.0000 - 11.945119 0.0000 - 11.994976 0.0000 - 12.044832 0.0000 - 12.094789 0.0000 - 12.144726 0.0000 - 12.194663 0.0000 - 12.244420 0.0000 - 12.294327 0.0000 - 12.344303 0.0000 - 12.394081 0.0000 - 12.443996 0.0000 - 12.493844 0.0000 - 12.543682 0.0000 - 12.593499 0.0000 - 12.643346 0.0000 - 12.693283 0.0000 - 12.743140 0.0000 - 12.792987 0.0000 - 12.842654 0.0000 - 12.892631 0.0000 - 12.942588 0.0000 - 12.992385 0.0000 - 13.031645 0.0000 - 13.081641 0.0000 - 13.131608 0.0000 - 13.181615 0.0000 - 13.231462 0.0000 - 13.281320 0.0000 - 13.331277 0.0000 - 13.381214 0.0000 - 13.431150 0.0000 - 13.480907 0.0000 - 13.530826 0.0000 - 13.580803 0.0000 - 13.630580 0.0000 - 13.680487 0.0000 - 13.730345 0.0000 - 13.780171 0.0000 - 13.829989 1.0604 - 13.879837 1.0726 - 13.929773 1.0850 - 13.979642 1.0976 - 14.029479 1.1105 - 14.079146 1.1235 - 14.129124 1.1368 - 14.179082 1.1503 - 14.228879 1.1641 - 14.283506 1.1794 - 14.333504 1.1937 - 14.383481 1.2083 - 14.433478 1.2232 - 14.483326 1.2383 - 14.533193 1.2537 - 14.583151 1.2694 - 14.633088 1.2853 - 14.683026 1.3016 - 14.732773 1.3182 - 14.782691 1.3351 - 14.832667 1.3523 - 14.882445 1.3698 - 14.932364 1.3878 - 14.982212 1.4060 - 15.032039 1.4246 - 15.081857 1.4436 - 15.131715 1.4629 - 15.181652 1.4827 - 15.231509 1.5029 - 15.281347 1.5234 - 15.331016 1.5443 - 15.381003 1.5658 - 15.430961 1.5877 - 15.480759 1.6101 - 15.536974 1.6358 - 15.586981 1.6593 - 15.636949 1.6832 - 15.686947 1.7076 - 15.736804 1.7326 - 15.786662 1.7580 - 15.836619 1.7841 - 15.886558 1.8108 - 15.936496 1.8381 - 15.986254 1.8659 - 16.036161 1.8944 - 16.086149 1.9236 - 16.135918 1.9534 - 16.185835 1.9839 - 16.235683 2.0151 - 16.285521 2.0471 - 16.335340 2.0798 - 16.385187 2.1133 - 16.435125 2.1477 - 16.484983 2.1829 - 16.534832 2.2190 - 16.584501 2.2558 - 16.634478 2.2938 - 16.684437 2.3327 - 16.734234 2.3725 - 16.768553 2.4005 - 16.818552 2.4423 - 16.868519 2.4851 - 16.918528 2.5290 - 16.968378 2.5740 - 17.018234 2.6202 - 17.068193 2.6678 - 17.118130 2.7166 - 17.168070 2.7668 - 17.217829 2.8183 - 17.267744 2.8713 - 17.317724 2.9259 - 17.367502 2.9818 - 17.417410 3.0395 - 17.467268 3.0989 - 17.517097 3.1599 - 17.566916 3.2228 - 17.616764 3.2876 - 17.666702 3.3545 - 17.716572 3.4233 - 17.766411 3.4943 - 17.816078 3.5672 - 17.866056 3.6429 - 17.916016 3.7210 - 17.965815 3.8013 - 18.002928 3.8629 - 18.052927 3.9483 - 18.102903 4.0365 - 18.152903 4.1277 - 18.202751 4.2217 - 18.252621 4.3190 - 18.302580 4.4199 - 18.352516 4.5244 - 18.402454 4.6325 - 18.452204 4.7442 - 18.502123 4.8603 - 18.552101 4.9808 - 18.601881 5.1054 - 18.651798 5.2351 - 18.701647 5.3696 - 18.751476 5.5092 - 18.801294 5.6543 - 18.851152 5.8054 - 18.901093 5.9628 - 18.950951 6.1264 - 19.000790 6.2967 - 19.050459 6.4736 - 19.100449 6.6593 - 19.150406 6.8529 - 19.200205 7.0543 - 19.245245 7.2443 - 19.295254 7.4642 - 19.345222 7.6941 - 19.395222 7.9349 - 19.445080 8.1864 - 19.494938 8.4501 - 19.544897 8.7271 - 19.594837 9.0178 - 19.644775 9.3232 - 19.694534 9.6431 - 19.744444 9.9808 - 19.794432 10.3369 - 19.844202 10.7106 - 19.894119 11.1061 - 19.943979 11.5233 - 19.993809 11.9639 - 20.043627 12.4300 - 20.093477 12.9240 - 20.143417 13.4488 - 20.193275 14.0050 - 20.243124 14.5961 - 20.292793 15.2227 - 20.342772 15.8945 - 20.392731 16.6110 - 20.442532 17.3741 - 20.508589 18.4692 - 20.558588 19.3677 - 20.608557 20.3320 - 20.658566 21.3701 - 20.708414 22.4850 - 20.758272 23.6887 - 20.808233 24.9932 - 20.858173 26.4067 - 20.908112 27.9429 - 20.957870 29.6111 - 21.007792 31.4427 - 21.057770 33.4617 - 21.107550 35.6942 - 21.157457 38.2112 - 21.207319 41.0938 - 21.257147 44.4882 - 21.306967 48.6351 - 21.356817 53.9333 - 21.406755 61.0363 - 21.456625 70.9408 - 21.506466 85.2193 - 21.556135 106.1490 - 21.606115 137.3783 - 21.656075 183.5887 - 21.705873 251.0054 - 21.766342 373.5173 - 21.816343 520.7589 - 21.866322 722.3497 - 21.916321 991.3120 - 21.966171 1338.7687 - 22.016041 1775.8218 - 22.066000 2309.3667 - 22.115940 2938.3308 - 22.165878 3654.3838 - 22.215630 4436.2949 - 22.265549 5261.4756 - 22.315529 6090.7153 - 22.365309 6874.7222 - 22.415228 7569.5073 - 22.465078 8122.9185 - 22.514908 8492.5410 - 22.564728 8647.2822 - 22.614588 8573.3281 - 22.664530 8276.4570 - 22.714388 7783.3828 - 22.764229 7133.8584 - 22.813898 6378.2075 - 22.863888 5558.3208 - 22.913847 4726.6587 - 22.963648 3925.7688 - 23.009836 3235.9150 - 23.059845 2567.1272 - 23.109816 1992.0835 - 23.159815 1513.4608 - 23.209677 1128.8793 - 23.259535 828.2919 - 23.309496 599.6127 - 23.359436 430.8086 - 23.409376 309.2643 - 23.459137 223.9982 - 23.509047 164.9456 - 23.559036 124.7313 - 23.608807 97.7294 - 23.658728 79.4388 - 23.708588 66.9592 - 23.758417 59.2574 - 23.808239 52.9199 - 23.858089 48.1037 - 23.908028 44.2667 - 23.957890 41.0900 - 24.007740 38.3672 - 24.057411 35.9835 - 24.107391 33.8408 - 24.157351 31.9066 - 24.207151 30.1529 - 24.256742 28.5556 - 24.306744 27.0775 - 24.356714 25.7186 - 24.406725 24.4646 - 24.456573 23.3095 - 24.506433 22.2399 - 24.556395 21.2460 - 24.606337 20.3232 - 24.656277 19.4650 - 24.706038 18.6682 - 24.755959 17.9225 - 24.805937 17.2253 - 24.855721 16.5759 - 24.905628 15.9663 - 24.955490 15.3955 - 25.005320 14.8604 - 25.055141 14.3578 - 25.104992 13.8851 - 25.154932 13.4397 - 25.204803 13.0209 - 25.254644 12.6265 - 25.304317 12.2560 - 25.354296 11.9042 - 25.404257 11.5722 - 25.454060 11.2597 - 25.508341 10.9387 - 25.558342 10.6598 - 25.608322 10.3963 - 25.658323 10.1469 - 25.708174 9.9117 - 25.758045 9.6890 - 25.808006 9.4779 - 25.857946 9.2782 - 25.907888 9.0893 - 25.957638 8.9112 - 26.007559 8.7421 - 26.057539 8.5819 - 26.107323 8.4312 - 26.157244 8.2883 - 26.207094 8.1536 - 26.256926 8.0265 - 26.306757 7.9067 - 26.356609 7.7938 - 26.406549 7.6875 - 26.456409 7.5877 - 26.506250 7.4942 - 26.555933 7.4069 - 26.605915 7.3249 - 26.655876 7.2486 - 26.705677 7.1780 - 26.767984 7.0970 - 26.817995 7.0378 - 26.867966 6.9837 - 26.917967 6.9344 - 26.967829 6.8900 - 27.017691 6.8503 - 27.067652 6.8151 - 27.117594 6.7845 - 27.167534 6.7584 - 27.217295 6.7368 - 27.267208 6.7195 - 27.317200 6.7065 - 27.366970 6.6979 - 27.416893 6.6936 - 27.466753 6.6936 - 27.516586 6.6980 - 27.566406 6.7067 - 27.616259 6.7197 - 27.666201 6.7372 - 27.716061 6.7590 - 27.765913 6.7854 - 27.815586 6.8162 - 27.865568 6.8519 - 27.915527 6.8922 - 27.965330 6.9373 - 28.021311 6.9938 - 28.071314 7.0496 - 28.121284 7.1107 - 28.171295 7.1771 - 28.221148 7.2489 - 28.271009 7.3264 - 28.320971 7.4099 - 28.370914 7.4995 - 28.420855 7.5954 - 28.470617 7.6976 - 28.520538 7.8069 - 28.570520 7.9235 - 28.620304 8.0471 - 28.670214 8.1788 - 28.720078 8.3185 - 28.769909 8.4667 - 28.819731 8.6239 - 28.869583 8.7906 - 28.919525 8.9675 - 28.969397 9.1548 - 29.019239 9.3531 - 29.068913 9.5624 - 29.118895 9.7854 - 29.168856 10.0217 - 29.218658 10.2712 - 29.251236 10.4425 - 29.301247 10.7184 - 29.351219 11.0108 - 29.401220 11.3212 - 29.451073 11.6497 - 29.500946 11.9988 - 29.550909 12.3703 - 29.600851 12.7652 - 29.650791 13.1856 - 29.700544 13.6314 - 29.750467 14.1082 - 29.800449 14.6176 - 29.850233 15.1593 - 29.900156 15.7400 - 29.950008 16.3605 - 29.999840 17.0251 - 30.049671 17.7378 - 30.099524 18.5038 - 30.149467 19.3292 - 30.199329 20.2170 - 30.249172 21.1743 - 30.298855 22.2056 - 30.348839 23.3286 - 30.398800 24.5464 - 30.448603 25.8658 - 30.481619 26.8046 - 30.531631 28.3347 - 30.581604 30.0090 - 30.631607 31.8512 - 30.681469 33.8836 - 30.731333 36.1522 - 30.781296 38.7262 - 30.831238 41.7017 - 30.881180 45.2497 - 30.930943 49.6378 - 30.980856 55.3664 - 31.030849 63.2152 - 31.080622 74.3663 - 31.130547 90.8230 - 31.180408 115.4153 - 31.230242 152.3063 - 31.280064 207.2642 - 31.329916 286.9422 - 31.379860 403.3467 - 31.429724 566.5353 - 31.479576 790.6028 - 31.529249 1084.9025 - 31.579233 1465.4991 - 31.629194 1938.7262 - 31.678999 2505.0620 - 31.732086 3206.2463 - 31.782089 3941.7417 - 31.832062 4721.8291 - 31.882074 5510.1040 - 31.931927 6257.6338 - 31.981792 6916.6304 - 32.031765 7437.3281 - 32.081699 7773.2407 - 32.131641 7893.6455 - 32.181404 7787.4365 - 32.231327 7464.4399 - 32.281311 6954.0581 - 32.331093 6303.5884 - 32.381020 5559.1807 - 32.430870 4774.4702 - 32.480705 3994.8149 - 32.530529 3257.8311 - 32.580391 2590.5579 - 32.630325 2010.1128 - 32.680199 1524.8684 - 32.730045 1133.0118 - 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a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.cif b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.cif new file mode 100644 index 000000000..42cb3461a --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.cif @@ -0,0 +1,508 @@ +############################################################################## +### FullProf-generated CIF output file (version: May 2019) ### +### Template of CIF submission form for structure report ### +############################################################################## + +# This file has been generated using FullProf.2k taking one example of +# structure report provided by Acta Cryst. It is given as a 'template' with +# filled structural items. Many other items are left unfilled and it is the +# responsibility of the user to properly fill or suppress them. In principle +# all question marks '?' should be replaced by the appropriate text or +# numerical value depending on the kind of CIF item. +# See the document: cif_core.dic (URL: http://www.iucr.org) for details. + +# Please notify any error or suggestion to: +# Juan Rodriguez-Carvajal (jrc@ill.eu) +# Improvements will be progressively added as needed. +# Date: 09/06/2026 Time: 12:42:01.461 + + +#============================================================================= + data_global +#============================================================================= + +_audit_creation_date 09/06/2026 +_audit_creation_method "FullProf Suite" +# PROCESSING SUMMARY (IUCr Office Use Only) + +_journal_data_validation_number ? + +_journal_date_recd_electronic ? +_journal_date_to_coeditor ? +_journal_date_from_coeditor ? +_journal_date_accepted ? +_journal_date_printers_first ? +_journal_date_printers_final ? +_journal_date_proofs_out ? +_journal_date_proofs_in ? +_journal_coeditor_name ? +_journal_coeditor_code ? +_journal_coeditor_notes +; ? +; +_journal_techeditor_code ? +_journal_techeditor_notes +; ? +; +_journal_coden_ASTM ? +_journal_name_full ? +_journal_year ? +_journal_volume ? +_journal_issue ? +_journal_page_first ? +_journal_page_last ? +_journal_paper_category ? +_journal_suppl_publ_number ? +_journal_suppl_publ_pages ? + +#============================================================================= + +# 1. SUBMISSION DETAILS + +_publ_contact_author_name ? # Name of author for correspondence +_publ_contact_author_address # Address of author for correspondence +; ? +; +_publ_contact_author_email ? +_publ_contact_author_fax ? +_publ_contact_author_phone ? + +_publ_contact_letter +; ? +; + +_publ_requested_journal ? +_publ_requested_coeditor_name ? +_publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO + + +# Definition of non standard CIF items (Reliability indices used in FULLPROF) + +loop_ +_publ_manuscript_incl_extra_item +_publ_manuscript_incl_extra_info +_publ_manuscript_incl_extra_defn +# Name Explanation Standard? +# ------ ----------- --------- + '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no + '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no + '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no + '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no + '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no +#============================================================================= + +# 3. TITLE AND AUTHOR LIST + +_publ_section_title +; ' LaB6 Ge(331)' +; +_publ_section_title_footnote +; +; + +# The loop structure below should contain the names and addresses of all +# authors, in the required order of publication. Repeat as necessary. + +loop_ + _publ_author_name + _publ_author_footnote + _publ_author_address +? #<--'Last name, first name' +; ? +; +; ? +; + +#============================================================================= + +# 4. TEXT + +_publ_section_synopsis +; ? +; +_publ_section_abstract +; ? +; +_publ_section_comment +; ? +; +_publ_section_exptl_prep # Details of the preparation of the sample(s) + # should be given here. +; ? +; +_publ_section_exptl_refinement +; ? +; +_publ_section_references +; ? +; +_publ_section_figure_captions +; ? +; +_publ_section_acknowledgements +; ? +; + +#============================================================================= + +#============================================================================= +# If more than one structure is reported, the remaining sections should be +# completed per structure. For each data set, replace the '?' in the +# data_? line below by a unique identifier. + +data_nuclear + +#============================================================================= + +# 5. CHEMICAL DATA + +_chemical_name_systematic +; ? +; +_chemical_name_common ? +_chemical_formula_moiety ? +_chemical_formula_structural ? +_chemical_formula_analytical ? +_chemical_formula_iupac ? +_chemical_formula_sum ? +_chemical_formula_weight ? +_chemical_melting_point ? +_chemical_compound_source ? # for minerals and + # natural products + +loop_ + _atom_type_symbol + _atom_type_scat_length_neutron + _atom_type_scat_source +La 0.82400 V.F._Sears_Neutron_News_3_26_(1992) +B11 0.66500 V.F._Sears_Neutron_News_3_26_(1992) + +#============================================================================= + +# 6. POWDER SPECIMEN AND CRYSTAL DATA + +_symmetry_cell_setting Cubic +_symmetry_space_group_name_H-M 'P m -3 m' +_symmetry_space_group_name_Hall '-P 4 2 3' + +loop_ + _symmetry_equiv_pos_as_xyz +'x,y,z' +'x,-y,-z' +'-x,y,-z' +'-x,-y,z' +'y,z,x' +'-y,-z,x' +'y,-z,-x' +'-y,z,-x' +'z,x,y' +'-z,x,-y' +'-z,-x,y' +'z,-x,-y' +'y,x,z' +'-y,x,-z' +'y,-x,-z' +'-y,-x,z' +'z,y,x' +'-z,-y,x' +'-z,y,-x' +'z,-y,-x' +'x,z,y' +'x,-z,-y' +'-x,-z,y' +'-x,z,-y' +'-x,-y,-z' +'-x,y,z' +'x,-y,z' +'x,y,-z' +'-y,-z,-x' +'y,z,-x' +'-y,z,x' +'y,-z,x' +'-z,-x,-y' +'z,-x,y' +'z,x,-y' +'-z,x,y' +'-y,-x,-z' +'y,-x,z' +'-y,x,z' +'y,x,-z' +'-z,-y,-x' +'z,y,-x' +'z,-y,x' +'-z,y,x' +'-x,-z,-y' +'-x,z,y' +'x,z,-y' +'x,-z,y' + +_cell_length_a 4.15689 +_cell_length_b 4.15689 +_cell_length_c 4.15689 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 +_cell_volume 71.8297 +_cell_formula_units_Z ? +_cell_measurement_temperature ? +_cell_special_details +; ? +; +# The next three fields give the specimen dimensions in mm. The equatorial +# plane contains the incident and diffracted beam. + +_pd_spec_size_axial ? # perpendicular to + # equatorial plane +_pd_spec_size_equat ? # parallel to + # scattering vector + # in transmission +_pd_spec_size_thick ? # parallel to + # scattering vector + # in reflection + +# The next five fields are character fields that describe the specimen. + +_pd_spec_mounting # This field should be + # used to give details of the + # container. +; ? +; +_pd_spec_mount_mode ? # options are 'reflection' + # or 'transmission' +_pd_spec_shape ? # options are 'cylinder' + # 'flat_sheet' or 'irregular' +_pd_char_particle_morphology ? +_pd_char_colour ? # use ICDD colour descriptions + +# The following three fields describe the preparation of the specimen. +# The cooling rate is in K/min. The pressure at which the sample was +# prepared is in kPa. The temperature of preparation is in K. + +_pd_prep_cool_rate ? +_pd_prep_pressure ? +_pd_prep_temperature ? + +# The next four fields are normally only needed for transmission experiments. + +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_exptl_absorpt_process_details ? +_exptl_absorpt_correction_T_min ? +_exptl_absorpt_correction_T_max ? + +#============================================================================= + +# 7. EXPERIMENTAL DATA + +_exptl_special_details +; ? +; + +# The following item is used to identify the equipment used to record +# the powder pattern when the diffractogram was measured at a laboratory +# other than the authors' home institution, e.g. when neutron or synchrotron +# radiation is used. + +_pd_instr_location +; ? +; +_pd_calibration_special_details # description of the method used + # to calibrate the instrument +; ? +; + +_diffrn_ambient_temperature ? +_diffrn_source 'nuclear reactor' +_diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' +_diffrn_radiation_wavelength 1.62253 +_diffrn_source_type ? # Put here the diffractometer and site + +_diffrn_radiation_monochromator ? +_diffrn_measurement_device_type ? +_diffrn_measurement_method ? +_diffrn_detector_area_resol_mean ? +_diffrn_detector ? +_diffrn_detector_type ? # make or model of detector +_pd_meas_scan_method ? # options are 'step', 'cont', + # 'tof', 'fixed' or + # 'disp' (= dispersive) +_pd_meas_special_details +; ? +; + +# The following four items give details of the measured (not processed) +# powder pattern. Angles are in degrees. + +_pd_meas_number_of_points 3194 +_pd_meas_2theta_range_min 4.16422 +_pd_meas_2theta_range_max 163.75638 +_pd_meas_2theta_range_inc 0.049998 + +#============================================================================= + +# 8. REFINEMENT DATA + +_refine_special_details +; ? +; + +# Use the next field to give any special details about the fitting of the +# powder pattern. + +_pd_proc_ls_special_details +; ? +; + +# The next three items are given as text. + +_pd_proc_ls_profile_function ? +_pd_proc_ls_background_function ? +_pd_proc_ls_pref_orient_corr +; ? +; + +# The following profile R-factors are NOT CORRECTED for background +# The sum is extended to all non-excluded points. +# These are the current CIF standard + +_pd_proc_ls_prof_R_factor 6.1208 +_pd_proc_ls_prof_wR_factor 8.1933 +_pd_proc_ls_prof_wR_expected 2.7567 + +# The following profile R-factors are CORRECTED for background +# The sum is extended to all non-excluded points. +# These items are not in the current CIF standard, but are defined above + +_pd_proc_ls_prof_cR_factor 12.1533 +_pd_proc_ls_prof_cwR_factor 13.9377 +_pd_proc_ls_prof_cwR_expected 4.6895 + +# The following items are not in the CIF standard, but are defined above + +_pd_proc_ls_prof_chi2 8.8334 +_pd_proc_ls_prof_echi2 9.0588 + +# Items related to LS refinement + +_refine_ls_R_I_factor 3.5031 +_refine_ls_number_reflns 28 +_refine_ls_number_parameters 0 +_refine_ls_number_restraints 0 + +# The following four items apply to angular dispersive measurements. +# 2theta minimum, maximum and increment (in degrees) are for the +# intensities used in the refinement. + +_pd_proc_2theta_range_min 4.3757 +_pd_proc_2theta_range_max 163.9679 +_pd_proc_2theta_range_inc 0.049998 +_pd_proc_wavelength 1.622528 + +_pd_block_diffractogram_id ? # The id used for the block containing + # the powder pattern profile (section 11) + +# Give appropriate details in the next two text fields. + +_pd_proc_info_excluded_regions ? +_pd_proc_info_data_reduction ? + +# The following items are used to identify the programs used. + +_computing_data_collection ? +_computing_structure_solution ? +_computing_structure_refinement FULLPROF +_computing_molecular_graphics ? +_computing_publication_material ? + +#============================================================================= + +# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS + +loop_ + _atom_site_label + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_U_iso_or_equiv + _atom_site_occupancy + _atom_site_adp_type + _atom_site_type_symbol + La 0.00000 0.00000 0.00000 0.00408 1.00000 Uiso La + B 0.19978 0.50000 0.50000 0.00214 1.00016 Uiso B11 + +# Note: if the displacement parameters were refined anisotropically +# the U matrices should be given as for single-crystal studies. + +#============================================================================= + +# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY + +_geom_special_details ? + +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + _geom_bond_distance + _geom_bond_publ_flag + ? ? ? ? ? ? + +loop_ + _geom_contact_atom_site_label_1 + _geom_contact_atom_site_label_2 + _geom_contact_distance + _geom_contact_site_symmetry_1 + _geom_contact_site_symmetry_2 + _geom_contact_publ_flag + ? ? ? ? ? ? + +loop_ +_geom_angle_atom_site_label_1 +_geom_angle_atom_site_label_2 +_geom_angle_atom_site_label_3 +_geom_angle_site_symmetry_1 +_geom_angle_site_symmetry_2 +_geom_angle_site_symmetry_3 +_geom_angle +_geom_angle_publ_flag +? ? ? ? ? ? ? ? + +loop_ +_geom_torsion_atom_site_label_1 +_geom_torsion_atom_site_label_2 +_geom_torsion_atom_site_label_3 +_geom_torsion_atom_site_label_4 +_geom_torsion_site_symmetry_1 +_geom_torsion_site_symmetry_2 +_geom_torsion_site_symmetry_3 +_geom_torsion_site_symmetry_4 +_geom_torsion +_geom_torsion_publ_flag +? ? ? ? ? ? ? ? ? ? + +loop_ +_geom_hbond_atom_site_label_D +_geom_hbond_atom_site_label_H +_geom_hbond_atom_site_label_A +_geom_hbond_site_symmetry_D +_geom_hbond_site_symmetry_H +_geom_hbond_site_symmetry_A +_geom_hbond_distance_DH +_geom_hbond_distance_HA +_geom_hbond_distance_DA +_geom_hbond_angle_DHA +_geom_hbond_publ_flag +? ? ? ? ? ? ? ? ? ? ? + +#============================================================================= + +#============================================================================= +# Additional structures (last six sections and associated data_? identifiers) +# may be added at this point. +#============================================================================= + +# The following lines are used to test the character set of files sent by +# network email or other means. They are not part of the CIF data set. +# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 +# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.dat b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.dat new file mode 100644 index 000000000..57eb0f9a4 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.dat @@ -0,0 +1,3200 @@ + 3.86396 128.22 14.70975 + 3.91407 120.02 14.22598 + 3.96414 166.98 16.77884 + 4.01424 135.17 15.05058 + 4.06420 182.87 17.58951 + 4.11416 177.19 17.30471 + 4.16422 249.28 20.60029 + 4.21426 242.77 20.31934 + 4.26430 261.99 21.15273 + 4.31416 374.47 25.40466 + 4.36417 435.31 27.22361 + 4.41425 647.92 33.50702 + 4.46413 806.68 37.39521 + 4.51415 868.33 38.90596 + 4.56410 1082.78 43.80960 + 4.61404 1245.94 47.21271 + 4.66396 1161.56 45.48021 + 4.71391 1270.88 47.62860 + 4.76395 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35.09688 + 159.78269 864.83 33.09005 + 159.83246 941.26 34.63923 + 159.88254 912.89 34.06136 + 159.93260 964.01 35.06506 + 159.98250 944.89 34.76214 + 160.04124 963.06 38.84344 + 160.09134 913.88 38.80687 + 160.14141 960.61 39.36048 + 160.19152 973.14 38.72545 + 160.24147 943.27 38.88427 + 160.29143 880.56 37.14738 + 160.34149 928.16 38.07312 + 160.39153 907.78 37.66358 + 160.44157 901.10 37.52909 + 160.49143 919.39 38.20766 + 160.54145 937.45 38.64639 + 160.59153 946.58 39.08937 + 160.64141 959.96 39.07453 + 160.69142 902.51 37.46389 + 160.74138 895.89 37.30808 + 160.79131 999.19 39.71634 + 160.84123 911.04 37.57689 + 160.89118 961.51 38.90232 + 160.94122 936.45 38.25719 + 160.99119 945.28 38.55431 + 161.04113 933.90 38.39761 + 161.09090 939.15 39.11374 + 161.14098 983.45 39.47205 + 161.19104 902.91 38.21368 + 161.24094 945.82 38.42226 + 161.29698 924.10 42.82490 + 161.34708 960.85 43.41070 + 161.39716 908.65 41.95650 + 161.44726 938.06 42.91270 + 161.49721 886.22 41.40142 + 161.54718 934.11 42.51897 + 161.59724 923.08 42.14640 + 161.64728 947.87 42.68314 + 161.69732 1005.47 44.46308 + 161.74717 920.53 42.47510 + 161.79719 957.30 43.00700 + 161.84727 1002.40 44.50616 + 161.89715 937.29 42.47485 + 161.94717 924.22 42.38715 + 161.99712 925.53 42.39953 + 162.04705 953.83 43.04054 + 162.09697 878.26 41.14927 + 162.14693 905.23 41.92253 + 162.19697 925.70 42.38441 + 162.24693 878.28 41.21950 + 162.29687 858.43 40.64464 + 162.34664 913.07 42.10744 + 162.39673 889.83 41.77126 + 162.44679 926.53 42.42525 + 162.49669 902.39 41.95989 + 162.55667 966.16 61.79202 + 162.60678 905.06 59.63691 + 162.65685 944.70 60.34922 + 162.70695 935.82 60.16765 + 162.75691 957.39 61.51882 + 162.80687 909.22 59.81775 + 162.85693 988.54 62.42153 + 162.90697 923.08 59.93307 + 162.95701 907.31 59.85053 + 163.00687 893.08 59.01023 + 163.05688 911.54 59.38296 + 163.10697 983.70 62.55153 + 163.15684 1060.96 64.80656 + 163.20686 928.88 60.18505 + 163.25682 960.16 61.30208 + 163.30675 968.35 61.09286 + 163.35667 961.79 61.49296 + 163.40662 954.64 60.84633 + 163.45666 916.09 59.58318 + 163.50662 981.89 62.79669 + 163.55657 916.63 59.44997 + 163.60634 919.80 60.33181 + 163.65642 972.91 61.70115 + 163.70648 1058.06 64.34230 + 163.75638 1061.08 64.75653 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.out b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.out new file mode 100644 index 000000000..91092b6e6 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.out @@ -0,0 +1,692 @@ + + + ********************************************************** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** + ********************************************************** + M U L T I -- P A T T E R N + Rietveld, Profile Matching & Integrated Intensity + Refinement of X-ray and/or Neutron Data + + + Date: 09/06/2026 Time: 12:42:01.107 + + => PCR file code: ECH0030684_LaB6_1p622A_noAbs + => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Global Refinement of neutron powder data + => Title: LaB6 Ge(331) + + => Number of phases: 1 + => Number of excluded regions: 2 + => Number of scattering factors supplied: 1 + => Conventional weights: w=1.0/Variance(yobs) + => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) + => Background refined by polynomial function + => The 7th default profile function was selected + => T-C-H Pseudo-Voigt function + This function is convoluted with asymmetry due to axial + divergence as formulated by: + van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). + and using the method of: + Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). + Fortran 90 module adapted from function PROFVAL (in F77) : + L.W. Finger, J. Appl. Cryst. 31, 111 (1998). + + + ==> INPUT/OUTPUT OPTIONS: + + => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac + => Generate file *.PRF for plot + => Output Integrated Intensities + => Generate new input file *.PCR + + => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 + => Plot pattern at each cycle + => Wavelengths: 1.62253 1.62253 + => Alpha2/Alpha1 ratio: 0.0000 + => Cos(Monochromator angle)= 0.0000 + => Asymmetry correction for angles lower than 180.000 degrees + => Absorption correction (AC), muR-eff = 0.0000 0.0000 + => Base of peaks: 2.0*HW* 12.00 + + => Number of cycles: 200 + => Relaxation factors ==> for coordinates: 0.04 + => for anisotropic temperature factors: 0.04 + => for halfwidth/strain/size/further parameters: 0.04 + => for lattice constants and propagation vectors: 0.04 + => EPS-value for convergence: 0.1 + + => Excluded regions for Pattern# 1 + From to + 0.0000 10.0000 + 164.0000 180.0000 + + => Scattering lengths (real & imaginary parts) ==> + For B11 0.665000 0.000000 + => Number of Least-Squares parameters varied: 0 + + =>---------------------------> + =>-------> PATTERN number: 1 + =>---------------------------> + => Global parameters and codes ==> + => Zero-point: -0.2115 0.0000 + => Background parameters and codes ==> + => Origin of polynomial at 2theta/TOF/E(KeV): 80.000 + 781.98 75.307 291.88 -3.1860 -329.30 0.0000 + 0.00 0.00 0.00 0.00 0.00 0.00 + => Perpendicular Displacement parameter and code: 0.05 0.00 + => Parallel Displacement parameter and code: 0.09 0.00 + + => Reading Intensity data =>> + + -> No recognizable heading in input data file X,Y,sigma + First 6 lines are considered as COMMENTS (except for TSAMP keyword) + -> COMMENT: 3.86396 128.22 14.70975 + -> COMMENT: 3.91407 120.02 14.22598 + -> COMMENT: 3.96414 166.98 16.77884 + -> COMMENT: 4.01424 135.17 15.05058 + -> COMMENT: 4.06420 182.87 17.58951 + -> COMMENT: 4.11416 177.19 17.30471 + ==> Angular range, step and number of points: + 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 + -------------------------------------------------------------------------------- + => Phase No. 1 + nuclear + -------------------------------------------------------------------------------- + =>-------> Pattern# 1 + => Crystal Structure Refinement + => Preferred orientation vector: 0.0000 0.0000 1.0000 + + =>-------> Data for PHASE: 1 + => Number of atoms: 2 + => Number of distance constraints: 0 + => Number of angle constraints: 0 + + => Symmetry information on space group: P m -3 m + -> The multiplicity of the general position is: 48 + -> The space group is Centric (-1 at origin) + -> Lattice type P: { 000 } + -> Reduced set of symmetry operators: + + No. IT Symmetry symbol Rotation part Associated Translation + 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} + 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} + 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} + 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} + 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} + 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} + 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} + 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} + 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} + 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} + 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} + 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} + 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} + 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} + 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} + 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} + 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} + 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} + 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} + 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} + 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} + 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} + 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} + 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} + + + Information on Space Group: + --------------------------- + + => Number of Space group: 221 + => Hermann-Mauguin Symbol: P m -3 m + => Hall Symbol: -P 4 2 3 + => Setting Type: IT (Generated from Hermann-Mauguin symbol) + => Crystal System: Cubic + => Laue Class: m-3m + => Point Group: m-3m + => Bravais Lattice: P + => Lattice Symbol: cP + => Reduced Number of S.O.: 24 + => General multiplicity: 48 + => Centrosymmetry: Centric (-1 at origin) + => Generators (exc. -1&L): 3 + => Asymmetric unit: 0.000 <= x <= 0.500 + 0.000 <= y <= 0.500 + 0.000 <= z <= 0.500 + => Centring vectors: 0 + + + => List of all Symmetry Operators and Symmetry Symbols + + => SYMM( 1): x,y,z Symbol: 1 + => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 + => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 + => SYMM( 4): -x,-y,z Symbol: 2 0,0,z + => SYMM( 5): y,z,x Symbol: 3- x,x,x + => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x + => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x + => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x + => SYMM( 9): z,x,y Symbol: 3+ x,x,x + => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x + => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x + => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x + => SYMM( 13): y,x,z Symbol: m x,x,z + => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 + => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 + => SYMM( 16): -y,-x,z Symbol: m x,-x,z + => SYMM( 17): z,y,x Symbol: m x,y,x + => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 + => SYMM( 19): -z,y,-x Symbol: m x,y,-x + => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 + => SYMM( 21): x,z,y Symbol: m x,y,y + => SYMM( 22): x,-z,-y Symbol: m x,y,-y + => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 + => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 + => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 + => SYMM( 26): -x,y,z Symbol: m 0,y,z + => SYMM( 27): x,-y,z Symbol: m x,0,z + => SYMM( 28): x,y,-z Symbol: m x,y,0 + => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 + => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 + => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 + => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 + => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 + => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 + => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 + => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 + => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 + => SYMM( 38): y,-x,z Symbol: 4- 0,0,z + => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z + => SYMM( 40): y,x,-z Symbol: 2 x,x,0 + => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x + => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 + => SYMM( 43): z,-y,x Symbol: 2 x,0,x + => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 + => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y + => SYMM( 46): -x,z,y Symbol: 2 0,y,y + => SYMM( 47): x,z,-y Symbol: 4- x,0,0 + => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 + + => Special Wyckoff Positions for P m -3 m + + Multp Site Representative Coordinates (centring translations excluded) + 24 m x,x,z x,-x,-z -x,x,-z + -x,-x,z x,z,x -x,-z,x + x,-z,-x -x,z,-x z,x,x + -z,x,-x -z,-x,x z,-x,-x + -x,-x,-z -x,x,z x,-x,z + x,x,-z -x,-z,-x x,z,-x + -x,z,x x,-z,x -z,-x,-x + z,-x,x z,x,-x -z,x,x + + 24 l 1/2,y,z 1/2,-y,-z 1/2,y,-z + 1/2,-y,z y,z,1/2 -y,-z,1/2 + y,-z,1/2 -y,z,1/2 z,1/2,y + -z,1/2,-y -z,1/2,y z,1/2,-y + y,1/2,z -y,1/2,-z y,1/2,-z + -y,1/2,z z,y,1/2 -z,-y,1/2 + -z,y,1/2 z,-y,1/2 1/2,z,y + 1/2,-z,-y 1/2,-z,y 1/2,z,-y + + 24 k 0,y,z 0,-y,-z 0,y,-z + 0,-y,z y,z,0 -y,-z,0 + y,-z,0 -y,z,0 z,0,y + -z,0,-y -z,0,y z,0,-y + y,0,z -y,0,-z y,0,-z + -y,0,z z,y,0 -z,-y,0 + -z,y,0 z,-y,0 0,z,y + 0,-z,-y 0,-z,y 0,z,-y + + 12 j 1/2,y,y 1/2,-y,-y 1/2,y,-y + 1/2,-y,y y,y,1/2 -y,-y,1/2 + y,-y,1/2 -y,y,1/2 y,1/2,y + -y,1/2,-y -y,1/2,y y,1/2,-y + + 12 i 0,y,y 0,-y,-y 0,y,-y + 0,-y,y y,y,0 -y,-y,0 + y,-y,0 -y,y,0 y,0,y + -y,0,-y -y,0,y y,0,-y + + 12 h x,1/2,0 -x,1/2,0 1/2,0,x + 1/2,0,-x 0,x,1/2 0,-x,1/2 + 1/2,x,0 1/2,-x,0 0,1/2,x + 0,1/2,-x x,0,1/2 -x,0,1/2 + + 8 g x,x,x x,-x,-x -x,x,-x + -x,-x,x -x,-x,-x -x,x,x + x,-x,x x,x,-x + + 6 f x,1/2,1/2 -x,1/2,1/2 1/2,1/2,x + 1/2,1/2,-x 1/2,x,1/2 1/2,-x,1/2 + + 6 e x,0,0 -x,0,0 0,0,x + 0,0,-x 0,x,0 0,-x,0 + + 3 d 1/2,0,0 0,0,1/2 0,1/2,0 + + 3 c 0,1/2,1/2 1/2,1/2,0 1/2,0,1/2 + + 1 b 1/2,1/2,1/2 + + 1 a 0,0,0 + + + => Initial parameters ==> + Atom Ntyp X Y Z B occ. in fin Spc Mult + B11 B22 B33 B12 B13 B23 + La La 0.00000 0.00000 0.00000 0.32249 0.02083 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + B B11 0.19978 0.50000 0.50000 0.16910 0.12500 0 0 0 6 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) + (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) + The given occupation factors have been obtained mutiplying m/M by 0.0208 + -> Atom: La , Chemical element: LA Atomic Mass: 138.9055 + -> Atom: B11 , Chemical element: B Atomic Mass: 10.8100 + => The given value of ATZ is 203.71 the program has calculated: 203.71 + The value of ATZ given in the input PCR file will be used for quantitative analysis + => The chemical content of the unit cell is: + 1.0000 La + 6.0010 B11 + => The normalized site occupation numbers in % are: + 100.0000 La : 100.0160 B + => The density (volumic mass) of the compound is: 4.711 g/cm3 + + =>-------> PROFILE PARAMETERS FOR PATTERN: 1 + + => Overall scale factor: 44.5178 + => ETA (p-Voigt) OR M (Pearson VII): 0.0000 + => Overall temperature factor: 0.00000 + => Halfwidth U,V,W: 0.08967 -0.37586 0.47631 + => X and Y parameters: 0.0000 0.0525 + => Direct cell parameters: 4.1569 4.1569 4.1569 90.0000 90.0000 90.0000 + => Preferred orientation parameters: 0.0000 0.0000 + => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 + => Strain parameters : 0.00000 0.00000 0.00000 + => Size parameters : 0.00000 0.00000 + => Further shape parameters (S_L and D_L): 0.08000 0.08000 + S_L is source width/detector distance + D_L is detector width/detector distance + + ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 + + => Overall scale factor: 0.000 + => ETA (p-Voigt) OR M (Pearson VII): 0.000 + => Overall temperature factor: 0.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 + => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 + => Preferred orientation parameters: 0.000 0.000 + => Asymmetry parameters : 0.000 0.000 0.000 0.000 + => Strain parameters : 0.000 0.000 0.000 + => Size parameters : 0.000 0.000 + + => Cell constraints according to Laue symmetry: m-3m + + Metric information: + ------------------- + + => Direct cell parameters: + + a = 4.1569 b = 4.1569 c = 4.1569 + alpha = 90.000 beta = 90.000 gamma = 90.000 + Direct Cell Volume = 71.8297 + + => Reciprocal cell parameters: + + a*= 0.240565 b*= 0.240565 c*= 0.240565 + alpha*= 90.000 beta*= 90.000 gamma*= 90.000 + Reciprocal Cell Volume = 0.01392182 + + => Direct and Reciprocal Metric Tensors: + + GD GR + 17.2797 0.0000 0.0000 0.057871 0.000000 0.000000 + 0.0000 17.2797 0.0000 0.000000 0.057871 0.000000 + 0.0000 0.0000 17.2797 0.000000 0.000000 0.057871 + + => Cartesian frame: x // a; z is along c*; y is within the ab-plane + + Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix + Cr_Orth_cel Orth_Cr_cel + 4.1569 0.0000 0.0000 0.240565 -0.000000 -0.000000 + 0.0000 4.1569 0.0000 0.000000 0.240565 -0.000000 + 0.0000 0.0000 4.1569 0.000000 0.000000 0.240565 + + Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix + BL_M BL_Minv + 0.240565 0.000000 0.000000 4.1569 -0.0000 -0.0000 + 0.000000 0.240565 -0.000000 0.0000 4.1569 0.0000 + 0.000000 0.000000 0.240565 0.0000 0.0000 4.1569 + + => Laue symmetry m-3m will be used to generate HKL for pattern# 1 + => Reflections generated between S(1/d)min: 0.0448 A-1 and S(1/d)max: 1.2326 A-1 + => dmax: 22.3294 A and dmin: 0.8113 A + => The number of reflections generated is: 28 + => The max. scatt. variable (gen.ref.) is: 179.0000 + => Scattering coefficients from internal table + + => Scattering lengths: + + La 0.8240 + + + => No optimization for routine tasks + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32249 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19978 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.16910 0.00000 0.00000 0.12500 0.00000 0.00000 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Overall scale factor: 44.517848969 0.000000000 0.000000000 + => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 + => Overall tem. factor: 0.000000 0.000000 0.000000 + => Halfwidth parameters: + 0.089670 0.000000 0.000000 + -0.375862 0.000000 0.000000 + 0.476309 0.000000 0.000000 + => Cell parameters: + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + => Preferred orientation: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Asymmetry parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => X and Y parameters: + 0.000000 0.000000 0.000000 + 0.052528 0.000000 0.000000 + => Strain parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Size parameters (G,L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Further shape parameters (S_L and D_L): + 0.080000 0.000000 0.000000 + 0.080000 0.000000 0.000000 + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.2115 0.0000 0.0000 + => Background Polynomial Parameters ==> + 781.98 0.0000 0.0000 + 75.307 0.0000 0.0000 + 291.88 0.0000 0.0000 + -3.1860 0.0000 0.0000 + -329.30 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0529 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => R-Factors: 6.12 8.19 Chi2: 8.83 DW-Stat.: 0.3571 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.356E+05 Dev*: 11.56 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 3076 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3109E+06 0.5079E+07 0.5029E+07 0.4048E+07 0.2717E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.2 13.9 4.69 8.833 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2558E+07 0.1399E+07 + + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => R-Factors: 6.16 8.24 Chi2: 9.06 DW-Stat.: 0.3584 Patt#: + => Expected : 2.74 1.8863 + => Deviance : 0.354E+05 Dev*: 11.86 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 2989 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3087E+06 0.5012E+07 0.4963E+07 0.3986E+07 0.2708E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.1 13.9 4.62 9.059 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2557E+07 0.1399E+07 + + + => Global user-weigthed Chi2 (Bragg contrib.): 9.06 + + => ---------> Pattern# 1 + => Phase: 1 + => Bragg R-factor: 3.50 + => RF-factor : 2.13 + + + Standard deviations have to be multiplied by: 2.9579 + (correlated residuals) See references: + -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) + -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) + + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + => Convergence reached at this CYCLE !!!! + => Parameter shifts set to zero + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32249 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19978 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.16910 0.00000 0.00000 0.12500 0.00000 0.00000 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Overall scale factor: 44.517848969 0.000000000 0.000000000 + => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 + => Overall tem. factor: 0.000000 0.000000 0.000000 + => Halfwidth parameters: + 0.089670 0.000000 0.000000 + -0.375862 0.000000 0.000000 + 0.476309 0.000000 0.000000 + => Cell parameters: + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + => Preferred orientation: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Asymmetry parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => X and Y parameters: + 0.000000 0.000000 0.000000 + 0.052528 0.000000 0.000000 + => Strain parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Size parameters (G,L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Further shape parameters (S_L and D_L): + 0.080000 0.000000 0.000000 + 0.080000 0.000000 0.000000 + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.2115 0.0000 0.0000 + => Background Polynomial Parameters ==> + 781.98 0.0000 0.0000 + 75.307 0.0000 0.0000 + 291.88 0.0000 0.0000 + -3.1860 0.0000 0.0000 + -329.30 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0529 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => R-Factors: 6.12 8.19 Chi2: 8.83 DW-Stat.: 0.3571 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.356E+05 Dev*: 11.56 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 3076 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3109E+06 0.5079E+07 0.5029E+07 0.4048E+07 0.2717E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.2 13.9 4.69 8.833 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2558E+07 0.1399E+07 + + => N-sigma of the GoF: 307.205 + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => R-Factors: 6.16 8.24 Chi2: 9.06 DW-Stat.: 0.3584 Patt#: + => Expected : 2.74 1.8863 + => Deviance : 0.354E+05 Dev*: 11.86 + => GoF-index: 3.0 Sqrt(Residual/N) + => N-P+C: 2989 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3087E+06 0.5012E+07 0.4963E+07 0.3986E+07 0.2708E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 12.1 13.9 4.62 9.059 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2557E+07 0.1399E+07 + + => N-sigma of the GoF: 311.542 + + => Global user-weigthed Chi2 (Bragg contrib.): 9.09 + + => ---------> Pattern# 1 + => Phase: 1 + => Bragg R-factor: 3.50 + => RF-factor : 2.13 + + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: nuclear + -------------------------------------------------------------------------------------------------------------------------------------------------------- + + No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR + + 1 1 1 0 0 6 0.665119 22.508 7204.0 7324.2 32.423 0.636449 0.053558 0.106962 4.156885 80.309196 + 2 1 1 1 0 12 0.642261 32.043 6319.8 6755.8 30.035 0.613003 0.054651 0.112850 2.939362 81.947983 + 3 1 1 1 1 8 0.623920 39.514 6879.7 6996.2 26.093 0.594035 0.055813 0.118461 2.399979 37.196171 + 4 1 2 0 0 6 0.607684 45.949 5373.2 4941.9 23.282 0.577130 0.057054 0.124138 2.078443 21.387754 + 5 1 2 1 0 24 0.592614 51.748 2856.2 2771.9 17.926 0.561342 0.058380 0.130047 1.859016 70.032303 + 6 1 2 1 1 24 0.578215 57.116 3039.1 3227.8 24.084 0.546171 0.059804 0.136305 1.697041 59.783535 + 7 1 2 2 0 12 0.550296 67.009 0.1 0.0 0.030 0.516514 0.062995 0.150289 1.469681 23.615005 + 8 1 2 2 1 24 0.536393 71.674 20803.9 21410.6 45.083 0.501626 0.064795 0.158245 1.385628 43.181633 + 9 1 3 0 0 6 0.536393 71.674 3940.7 4055.6 8.540 0.501626 0.064795 0.158245 1.385628 10.795408 + 10 1 3 1 0 24 0.522332 76.217 13271.0 13622.9 34.977 0.486486 0.066758 0.167026 1.314523 40.041061 + 11 1 3 1 1 24 0.507993 80.673 477.8 469.4 8.197 0.470957 0.068911 0.176804 1.253348 37.575111 + 12 1 2 2 2 8 0.493264 85.073 2902.1 2730.7 18.475 0.454906 0.071288 0.187790 1.199989 11.877170 + 13 1 3 2 0 24 0.478044 89.444 405.3 309.1 10.529 0.438206 0.073928 0.200250 1.152913 34.108757 + 14 1 3 2 1 48 0.462242 93.811 416.7 423.3 15.332 0.420732 0.076885 0.214521 1.110974 65.878616 + 15 1 4 0 0 6 0.428694 102.640 4797.4 4657.8 24.022 0.383053 0.084048 0.250315 1.039221 7.876829 + 16 1 3 2 2 24 0.411037 107.157 4401.0 4679.5 20.225 0.362784 0.088473 0.273028 1.008193 31.214911 + 17 1 4 1 0 24 0.411037 107.157 353.8 376.2 1.626 0.362784 0.088473 0.273028 1.008193 31.214911 + 18 1 4 1 1 24 0.393176 111.788 172.8 181.5 0.553 0.341785 0.093678 0.299885 0.979787 31.215351 + 19 1 3 3 0 12 0.393176 111.788 11553.3 12132.9 36.970 0.341785 0.093678 0.299885 0.979787 15.607678 + 20 1 3 3 1 24 0.376005 116.573 1158.7 1300.7 13.436 0.320762 0.099926 0.331416 0.953655 31.544746 + 21 1 4 2 0 24 0.361631 121.569 2705.0 2597.5 17.556 0.301546 0.107618 0.367187 0.929508 32.274227 + 22 1 4 2 1 48 0.354875 126.848 9310.9 9242.7 31.726 0.288585 0.117412 0.403747 0.907107 67.069313 + 23 1 3 3 2 24 0.366372 132.522 4911.4 5087.7 27.605 0.292035 0.130481 0.430999 0.886251 35.573574 + 24 1 4 2 2 24 0.553144 145.917 1625.4 1740.8 17.075 0.452187 0.179236 0.396316 0.848521 44.793644 + 25 1 4 3 0 24 0.897768 154.743 9302.1 9244.7 29.090 0.764869 0.240258 0.333528 0.831377 57.642166 + 26 1 5 0 0 6 0.897768 154.743 170.5 169.4 0.533 0.764869 0.240258 0.333528 0.831377 14.410542 + + ----------------------------------------------------- + BRAGG R-Factors and weight fractions for Pattern # 1 + ----------------------------------------------------- + + => Phase: 1 nuclear + => Bragg R-factor: 3.50 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.14 ATZ: 203.711 Brindley: 1.0000 + + ----------------------------------------------------------------- + SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: + ----------------------------------------------------------------- + + + ------------------------------------------------------------------ + => Number of bytes for floating point variables: 4 + => Dimensions of dynamic allocated arrays in this run of FullProf: + ------------------------------------------------------------------ + + => Total approximate array memory (dynamic + static): 132451053 bytes + + MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern + MaxREFLT= 25000 Max.num. of reflections/diffraction pattern + MaxPARAM= 500 Max.num. of refinable parameters + MaxOVERL= 9000 Max.num. of overlapping reflections + + ---------------------------------------------------------- + => Number of bytes for floating point arrays: 4 + => Dimensions of fixed arrays in this release of FullProf: + ---------------------------------------------------------- + + NPATT = 80 Max.num. of powder diffraction patterns + NATS = 830 Max.num. of atoms (all kind) in asymmetric unit + MPAR = 1800 Max.num. of non atomic parameters/phase + IEXCL = 30 Max.num. of excluded regions + IBACP = 377 Max.num. of background points for interpolation + NPHT = 16 Max.num. of phases + NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure + NBASIS = 12 Max.num. of basis functions associated to a single atom + NIREPS = 9 Max.num. of irreducible representations to be combined + N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors + NGL = 400 Max.num. of global parameters/diffraction pattern + N_LINC = 50 Max.num. of global linear restraints + NAT_P = 80 Max.num. of atomic parameters per atom + NCONST = 3500 Max.num. of slack constraints per phase + N_SPE = 30 Max.num. of different chemical species + N_FORM = 60 Max.num. of scattering factor values in a table + NPR = 150 Max.num. of points defining a numerical profile + INPR = 25 Max.num. of different numerical peak shapes + NPRC = 150 Max.num. of terms in the table for correcting intensities + NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs + + + CPU Time: 0.539 seconds + 0.009 minutes + + => Run finished at: Date: 09/06/2026 Time: 12:42:01.651 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.pcr new file mode 100644 index 000000000..82d5ea8c4 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.pcr @@ -0,0 +1,59 @@ +COMM LaB6 Ge(331) +! Current global Chi2 (Bragg contrib.) = 9.090 +! Files => DAT-file: ECH0030684_LaB6_1p622A_noAbs.dat, PCR-file: ECH0030684_LaB6_1p622A_noAbs +!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut + 1 7 1 0 2 1 0 1 0 0 1 0 0 0 0 0 0 0 1 +! +!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana + 2 2 1 0 1 0 4 0 0 2 10 -1 0 0 0 0 1 +! +! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 + 1.622528 1.622528 0.00000 80.000 12.000 0.0000 0.0000 180.00 0.0000 0.0000 +! +!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 +200 0.10 0.04 0.04 0.04 0.04 4.1642 0.049998 163.7564 0.000 0.000 +! +! Excluded regions (LowT HighT) for Pattern# 1 + 0.00 10.00 + 164.00 180.00 +! +! Additional scattering factors for Pattern# 1 +B11 0.66500 0.00000 0 +! + 0 !Number of refined parameters +! +! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 + -0.21148 0.0 0.05290 0.0 0.09073 0.0 1.622528 0.00 0 +! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) + 781.982 75.307 291.876 -3.186 -329.304 0.000 + 0.00 0.00 0.00 0.00 0.00 0.00 +!------------------------------------------------------------------------------- +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.5031 +!------------------------------------------------------------------------------- +nuclear +! +!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More + 2 0 0 0.0 0.0 1.0 0 0 0 0 0 203.711 0 7 0 +! +! +P m -3 m <--Space group symbol +!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes +La La 0.00000 0.00000 0.00000 0.32249 0.02083 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +B B11 0.19978 0.50000 0.50000 0.16910 0.12500 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +!-------> Profile Parameters for Pattern # 1 ----> Phase # 1 +! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model + 44.51785 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 +! U V W X Y GauSiz LorSiz Size-Model + 0.089670 -0.375862 0.476309 0.000000 0.052528 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info + 4.156885 4.156885 4.156885 90.000000 90.000000 90.000000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08000 0.08000 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! 2Th1/TOF1 2Th2/TOF2 Pattern to plot + 10.000 163.756 1 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.prf b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.prf new file mode 100644 index 000000000..0185826d0 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.prf @@ -0,0 +1,3266 @@ +IGOR +WAVES TwoTheta, Iobs, Icalc, Diff +BEGIN + 4.164 249.28 709.68 -460.40 + 4.214 242.77 710.08 -467.31 + 4.264 261.99 710.47 -448.48 + 4.314 374.47 710.87 -336.40 + 4.364 435.31 711.26 -275.95 + 4.414 647.92 711.65 -63.73 + 4.464 806.68 712.04 94.64 + 4.514 868.33 712.43 155.90 + 4.564 1082.78 712.82 369.96 + 4.614 1245.94 713.21 532.73 + 4.664 1161.56 713.59 447.97 + 4.714 1270.88 713.98 556.90 + 4.764 1353.10 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Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_noAbs\rDate of fit: \Z09 09/06/2026/ 12:42:01.4\Z12\rnuclear\rChi2 = 8.83" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: LaB6 Ge(331) +X | Date of run: 09/06/2026 / 12:42:01.4 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.sum b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.sum new file mode 100644 index 000000000..eb1f47317 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.sum @@ -0,0 +1,142 @@ + + + ********************************************************** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** + ********************************************************** + M U L T I -- P A T T E R N + Rietveld, Profile Matching & Integrated Intensity + Refinement of X-ray and/or Neutron Data + + + Date: 09/06/2026 Time: 12:42:01.107 + + => PCR file code: ECH0030684_LaB6_1p622A_noAbs + => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 + => Title: LaB6 Ge(331) + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Global Refinement of neutron powder data + => The 7th default profile function was selected + + => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 + => Analysis of refinement at the end + => Wavelengths: 1.62253 1.62253 + => Cos(Monochromator angle)= 0.0000 + => Absorption correction (AC), muR-eff = 0.0000 0.0000 + => Base of peaks: 2.0*HW* 12.00 + ==> Angular range, step and number of points: + 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 + =>-------> Pattern# 1 + => Crystal Structure Refinement for phase: 1 + => The density (volumic mass) of phase 1 is: 4.711 g/cm3 + => Scor: 2.9579 + + ==> RESULTS OF REFINEMENT: + + + => No. of fitted parameters: 0 + + +------------------------------------------------------------------------------ + => Phase No. 1 nuclear P m -3 m +------------------------------------------------------------------------------ + + => No. of reflections for pattern#: 1: 28 + + + ==> ATOM PARAMETERS: + + Name x sx y sy z sz B sB occ. socc. Mult + La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.322( 0) 0.021( 0) 1 + B 0.19978( 0) 0.50000( 0) 0.50000( 0) 0.169( 0) 0.125( 0) 6 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Cell parameters : + 4.15689 0.00000 + 4.15689 0.00000 + 4.15689 0.00000 + 90.00000 0.00000 + 90.00000 0.00000 + 90.00000 0.00000 + + => overall scale factor : 44.51785 0.000000 + => Eta(p-v) or m(p-vii) : 0.00000 0.00000 + => Overall tem. factor : 0.00000 0.00000 + => Halfwidth parameters : 0.08967 0.00000 + -0.37586 0.00000 + 0.47631 0.00000 + => Preferred orientation: 0.00000 0.00000 + 0.00000 0.00000 + => Asymmetry parameters : 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + => X and y parameters : 0.00000 0.00000 + 0.05253 0.00000 + => Strain parameters : 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + => Size parameters (G,L): 0.00000 0.00000 + 0.00000 0.00000 + + => Add. shape parameters: + 0.800000E-01 0.00000 + 0.800000E-01 0.00000 + + + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.2115 0.0000 + => Background Polynomial Parameters ==> + 781.98 0.0000 + 75.307 0.0000 + 291.88 0.0000 + -3.1860 0.0000 + -329.30 0.0000 + 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0529 0.0000 + => Sin(2theta)-shift parameter : 0.0907 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => Cycle: 1 => MaxCycle:200 + => N-P+C: 3076 + => R-factors (not corrected for background) for Pattern: 1 + => Rp: 6.12 Rwp: 8.19 Rexp: 2.76 Chi2: 8.83 L.S. refinement + => Conventional Rietveld R-factors for Pattern: 1 + => Rp: 12.2 Rwp: 13.9 Rexp: 4.69 Chi2: 8.83 + => Deviance: 0.356E+05 Dev* : 11.56 + => DW-Stat.: 0.3571 DW-exp: 1.8880 + => N-sigma of the GoF: 307.205 + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => N-P+C: 2989 + => R-factors (not corrected for background) for Pattern: 1 + => Rp: 6.16 Rwp: 8.24 Rexp: 2.74 Chi2: 9.06 L.S. refinement + => Conventional Rietveld R-factors for Pattern: 1 + => Rp: 12.1 Rwp: 13.9 Rexp: 4.62 Chi2: 9.06 + => Deviance: 0.354E+05 Dev* : 11.86 + => DW-Stat.: 0.3584 DW-exp: 1.8863 + => N-sigma of the GoF: 311.542 + + => Global user-weigthed Chi2 (Bragg contrib.): 9.09 + + ----------------------------------------------------- + BRAGG R-Factors and weight fractions for Pattern # 1 + ----------------------------------------------------- + + => Phase: 1 nuclear + => Bragg R-factor: 3.50 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.14 ATZ: 203.711 Brindley: 1.0000 + + + CPU Time: 0.539 seconds + 0.009 minutes + + => Run finished at: Date: 09/06/2026 Time: 12:42:01.651 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.vesta b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.vesta new file mode 100644 index 000000000..f31b57eea --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs.vesta @@ -0,0 +1,24 @@ +#VESTA_FORMAT_VERSION 3.1.9 + + +CRYSTAL +TITLE + LaB6 Ge(331) + +IMPORT_STRUCTURE +ECH0030684_LaB6_1p622A_noAbs.cif + +IMPORT_DENSITY 1 ++1.000000E+000 ECH0030684_LaB6_1p622A_noAbs.pgrid + +BOUND + -0.1 1.1 -0.1 1.1 -0.1 1.1 + 0 0 0 0 0 +SBOND + 0 0 0 0 + +STYLE +MODEL 2 1 0 +SURFS 0 1 1 +SECTS 96 0 +POLYS 0 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.fst b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.fst new file mode 100644 index 000000000..f9210456f --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.fst @@ -0,0 +1,7 @@ +! FILE for FullProf Studio: generated automatically by FullProf +!Title: nuclear +SPACEG P m -3 m +CELL 4.156885 4.156885 4.156885 90.0000 90.0000 90.0000 DISPLAY MULTIPLE +BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 +ATOM La La 0.00000 0.00000 0.00000 +ATOM B B 0.19978 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.sub b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.sub new file mode 100644 index 000000000..715963b59 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs1.sub @@ -0,0 +1,3195 @@ +! 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750.5477 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.cif b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.cif new file mode 100644 index 000000000..1eb834bc5 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.cif @@ -0,0 +1,508 @@ +############################################################################## +### FullProf-generated CIF output file (version: May 2019) ### +### Template of CIF submission form for structure report ### +############################################################################## + +# This file has been generated using FullProf.2k taking one example of +# structure report provided by Acta Cryst. It is given as a 'template' with +# filled structural items. Many other items are left unfilled and it is the +# responsibility of the user to properly fill or suppress them. In principle +# all question marks '?' should be replaced by the appropriate text or +# numerical value depending on the kind of CIF item. +# See the document: cif_core.dic (URL: http://www.iucr.org) for details. + +# Please notify any error or suggestion to: +# Juan Rodriguez-Carvajal (jrc@ill.eu) +# Improvements will be progressively added as needed. +# Date: 09/06/2026 Time: 12:42:01.011 + + +#============================================================================= + data_global +#============================================================================= + +_audit_creation_date 09/06/2026 +_audit_creation_method "FullProf Suite" +# PROCESSING SUMMARY (IUCr Office Use Only) + +_journal_data_validation_number ? + +_journal_date_recd_electronic ? +_journal_date_to_coeditor ? +_journal_date_from_coeditor ? +_journal_date_accepted ? +_journal_date_printers_first ? +_journal_date_printers_final ? +_journal_date_proofs_out ? +_journal_date_proofs_in ? +_journal_coeditor_name ? +_journal_coeditor_code ? +_journal_coeditor_notes +; ? +; +_journal_techeditor_code ? +_journal_techeditor_notes +; ? +; +_journal_coden_ASTM ? +_journal_name_full ? +_journal_year ? +_journal_volume ? +_journal_issue ? +_journal_page_first ? +_journal_page_last ? +_journal_paper_category ? +_journal_suppl_publ_number ? +_journal_suppl_publ_pages ? + +#============================================================================= + +# 1. SUBMISSION DETAILS + +_publ_contact_author_name ? # Name of author for correspondence +_publ_contact_author_address # Address of author for correspondence +; ? +; +_publ_contact_author_email ? +_publ_contact_author_fax ? +_publ_contact_author_phone ? + +_publ_contact_letter +; ? +; + +_publ_requested_journal ? +_publ_requested_coeditor_name ? +_publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO + + +# Definition of non standard CIF items (Reliability indices used in FULLPROF) + +loop_ +_publ_manuscript_incl_extra_item +_publ_manuscript_incl_extra_info +_publ_manuscript_incl_extra_defn +# Name Explanation Standard? +# ------ ----------- --------- + '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no + '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no + '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no + '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no + '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no +#============================================================================= + +# 3. TITLE AND AUTHOR LIST + +_publ_section_title +; ' LaB6 Ge(331)' +; +_publ_section_title_footnote +; +; + +# The loop structure below should contain the names and addresses of all +# authors, in the required order of publication. Repeat as necessary. + +loop_ + _publ_author_name + _publ_author_footnote + _publ_author_address +? #<--'Last name, first name' +; ? +; +; ? +; + +#============================================================================= + +# 4. TEXT + +_publ_section_synopsis +; ? +; +_publ_section_abstract +; ? +; +_publ_section_comment +; ? +; +_publ_section_exptl_prep # Details of the preparation of the sample(s) + # should be given here. +; ? +; +_publ_section_exptl_refinement +; ? +; +_publ_section_references +; ? +; +_publ_section_figure_captions +; ? +; +_publ_section_acknowledgements +; ? +; + +#============================================================================= + +#============================================================================= +# If more than one structure is reported, the remaining sections should be +# completed per structure. For each data set, replace the '?' in the +# data_? line below by a unique identifier. + +data_nuclear + +#============================================================================= + +# 5. CHEMICAL DATA + +_chemical_name_systematic +; ? +; +_chemical_name_common ? +_chemical_formula_moiety ? +_chemical_formula_structural ? +_chemical_formula_analytical ? +_chemical_formula_iupac ? +_chemical_formula_sum ? +_chemical_formula_weight ? +_chemical_melting_point ? +_chemical_compound_source ? # for minerals and + # natural products + +loop_ + _atom_type_symbol + _atom_type_scat_length_neutron + _atom_type_scat_source +La 0.82400 V.F._Sears_Neutron_News_3_26_(1992) +B11 0.66500 V.F._Sears_Neutron_News_3_26_(1992) + +#============================================================================= + +# 6. POWDER SPECIMEN AND CRYSTAL DATA + +_symmetry_cell_setting Cubic +_symmetry_space_group_name_H-M 'P m -3 m' +_symmetry_space_group_name_Hall '-P 4 2 3' + +loop_ + _symmetry_equiv_pos_as_xyz +'x,y,z' +'x,-y,-z' +'-x,y,-z' +'-x,-y,z' +'y,z,x' +'-y,-z,x' +'y,-z,-x' +'-y,z,-x' +'z,x,y' +'-z,x,-y' +'-z,-x,y' +'z,-x,-y' +'y,x,z' +'-y,x,-z' +'y,-x,-z' +'-y,-x,z' +'z,y,x' +'-z,-y,x' +'-z,y,-x' +'z,-y,-x' +'x,z,y' +'x,-z,-y' +'-x,-z,y' +'-x,z,-y' +'-x,-y,-z' +'-x,y,z' +'x,-y,z' +'x,y,-z' +'-y,-z,-x' +'y,z,-x' +'-y,z,x' +'y,-z,x' +'-z,-x,-y' +'z,-x,y' +'z,x,-y' +'-z,x,y' +'-y,-x,-z' +'y,-x,z' +'-y,x,z' +'y,x,-z' +'-z,-y,-x' +'z,y,-x' +'z,-y,x' +'-z,y,x' +'-x,-z,-y' +'-x,z,y' +'x,z,-y' +'x,-z,y' + +_cell_length_a 4.15689 +_cell_length_b 4.15689 +_cell_length_c 4.15689 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 +_cell_volume 71.8297 +_cell_formula_units_Z ? +_cell_measurement_temperature ? +_cell_special_details +; ? +; +# The next three fields give the specimen dimensions in mm. The equatorial +# plane contains the incident and diffracted beam. + +_pd_spec_size_axial ? # perpendicular to + # equatorial plane +_pd_spec_size_equat ? # parallel to + # scattering vector + # in transmission +_pd_spec_size_thick ? # parallel to + # scattering vector + # in reflection + +# The next five fields are character fields that describe the specimen. + +_pd_spec_mounting # This field should be + # used to give details of the + # container. +; ? +; +_pd_spec_mount_mode ? # options are 'reflection' + # or 'transmission' +_pd_spec_shape ? # options are 'cylinder' + # 'flat_sheet' or 'irregular' +_pd_char_particle_morphology ? +_pd_char_colour ? # use ICDD colour descriptions + +# The following three fields describe the preparation of the specimen. +# The cooling rate is in K/min. The pressure at which the sample was +# prepared is in kPa. The temperature of preparation is in K. + +_pd_prep_cool_rate ? +_pd_prep_pressure ? +_pd_prep_temperature ? + +# The next four fields are normally only needed for transmission experiments. + +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_exptl_absorpt_process_details ? +_exptl_absorpt_correction_T_min ? +_exptl_absorpt_correction_T_max ? + +#============================================================================= + +# 7. EXPERIMENTAL DATA + +_exptl_special_details +; ? +; + +# The following item is used to identify the equipment used to record +# the powder pattern when the diffractogram was measured at a laboratory +# other than the authors' home institution, e.g. when neutron or synchrotron +# radiation is used. + +_pd_instr_location +; ? +; +_pd_calibration_special_details # description of the method used + # to calibrate the instrument +; ? +; + +_diffrn_ambient_temperature ? +_diffrn_source 'nuclear reactor' +_diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' +_diffrn_radiation_wavelength 1.62390 +_diffrn_source_type ? # Put here the diffractometer and site + +_diffrn_radiation_monochromator ? +_diffrn_measurement_device_type ? +_diffrn_measurement_method ? +_diffrn_detector_area_resol_mean ? +_diffrn_detector ? +_diffrn_detector_type ? # make or model of detector +_pd_meas_scan_method ? # options are 'step', 'cont', + # 'tof', 'fixed' or + # 'disp' (= dispersive) +_pd_meas_special_details +; ? +; + +# The following four items give details of the measured (not processed) +# powder pattern. Angles are in degrees. + +_pd_meas_number_of_points 3194 +_pd_meas_2theta_range_min 4.16422 +_pd_meas_2theta_range_max 163.75638 +_pd_meas_2theta_range_inc 0.049998 + +#============================================================================= + +# 8. REFINEMENT DATA + +_refine_special_details +; ? +; + +# Use the next field to give any special details about the fitting of the +# powder pattern. + +_pd_proc_ls_special_details +; ? +; + +# The next three items are given as text. + +_pd_proc_ls_profile_function ? +_pd_proc_ls_background_function ? +_pd_proc_ls_pref_orient_corr +; ? +; + +# The following profile R-factors are NOT CORRECTED for background +# The sum is extended to all non-excluded points. +# These are the current CIF standard + +_pd_proc_ls_prof_R_factor 7.7826 +_pd_proc_ls_prof_wR_factor 10.5352 +_pd_proc_ls_prof_wR_expected 2.7567 + +# The following profile R-factors are CORRECTED for background +# The sum is extended to all non-excluded points. +# These items are not in the current CIF standard, but are defined above + +_pd_proc_ls_prof_cR_factor 15.4940 +_pd_proc_ls_prof_cwR_factor 17.9284 +_pd_proc_ls_prof_cwR_expected 4.6913 + +# The following items are not in the CIF standard, but are defined above + +_pd_proc_ls_prof_chi2 14.6047 +_pd_proc_ls_prof_echi2 14.9062 + +# Items related to LS refinement + +_refine_ls_R_I_factor 4.2230 +_refine_ls_number_reflns 28 +_refine_ls_number_parameters 0 +_refine_ls_number_restraints 0 + +# The following four items apply to angular dispersive measurements. +# 2theta minimum, maximum and increment (in degrees) are for the +# intensities used in the refinement. + +_pd_proc_2theta_range_min 4.6220 +_pd_proc_2theta_range_max 164.2142 +_pd_proc_2theta_range_inc 0.049998 +_pd_proc_wavelength 1.623899 + +_pd_block_diffractogram_id ? # The id used for the block containing + # the powder pattern profile (section 11) + +# Give appropriate details in the next two text fields. + +_pd_proc_info_excluded_regions ? +_pd_proc_info_data_reduction ? + +# The following items are used to identify the programs used. + +_computing_data_collection ? +_computing_structure_solution ? +_computing_structure_refinement FULLPROF +_computing_molecular_graphics ? +_computing_publication_material ? + +#============================================================================= + +# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS + +loop_ + _atom_site_label + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_U_iso_or_equiv + _atom_site_occupancy + _atom_site_adp_type + _atom_site_type_symbol + La 0.00000 0.00000 0.00000 0.00327 1.00000 Uiso La + B 0.19972 0.50000 0.50000 0.00151 1.00016 Uiso B11 + +# Note: if the displacement parameters were refined anisotropically +# the U matrices should be given as for single-crystal studies. + +#============================================================================= + +# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY + +_geom_special_details ? + +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + _geom_bond_distance + _geom_bond_publ_flag + ? ? ? ? ? ? + +loop_ + _geom_contact_atom_site_label_1 + _geom_contact_atom_site_label_2 + _geom_contact_distance + _geom_contact_site_symmetry_1 + _geom_contact_site_symmetry_2 + _geom_contact_publ_flag + ? ? ? ? ? ? + +loop_ +_geom_angle_atom_site_label_1 +_geom_angle_atom_site_label_2 +_geom_angle_atom_site_label_3 +_geom_angle_site_symmetry_1 +_geom_angle_site_symmetry_2 +_geom_angle_site_symmetry_3 +_geom_angle +_geom_angle_publ_flag +? ? ? ? ? ? ? ? + +loop_ +_geom_torsion_atom_site_label_1 +_geom_torsion_atom_site_label_2 +_geom_torsion_atom_site_label_3 +_geom_torsion_atom_site_label_4 +_geom_torsion_site_symmetry_1 +_geom_torsion_site_symmetry_2 +_geom_torsion_site_symmetry_3 +_geom_torsion_site_symmetry_4 +_geom_torsion +_geom_torsion_publ_flag +? ? ? ? ? ? ? ? ? ? + +loop_ +_geom_hbond_atom_site_label_D +_geom_hbond_atom_site_label_H +_geom_hbond_atom_site_label_A +_geom_hbond_site_symmetry_D +_geom_hbond_site_symmetry_H +_geom_hbond_site_symmetry_A +_geom_hbond_distance_DH +_geom_hbond_distance_HA +_geom_hbond_distance_DA +_geom_hbond_angle_DHA +_geom_hbond_publ_flag +? ? ? ? ? ? ? ? ? ? ? + +#============================================================================= + +#============================================================================= +# Additional structures (last six sections and associated data_? identifiers) +# may be added at this point. +#============================================================================= + +# The following lines are used to test the character set of files sent by +# network email or other means. They are not part of the CIF data set. +# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 +# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.dat b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.dat new file mode 100644 index 000000000..57eb0f9a4 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.dat @@ -0,0 +1,3200 @@ + 3.86396 128.22 14.70975 + 3.91407 120.02 14.22598 + 3.96414 166.98 16.77884 + 4.01424 135.17 15.05058 + 4.06420 182.87 17.58951 + 4.11416 177.19 17.30471 + 4.16422 249.28 20.60029 + 4.21426 242.77 20.31934 + 4.26430 261.99 21.15273 + 4.31416 374.47 25.40466 + 4.36417 435.31 27.22361 + 4.41425 647.92 33.50702 + 4.46413 806.68 37.39521 + 4.51415 868.33 38.90596 + 4.56410 1082.78 43.80960 + 4.61404 1245.94 47.21271 + 4.66396 1161.56 45.48021 + 4.71391 1270.88 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34.58852 + 159.73274 963.43 35.09688 + 159.78269 864.83 33.09005 + 159.83246 941.26 34.63923 + 159.88254 912.89 34.06136 + 159.93260 964.01 35.06506 + 159.98250 944.89 34.76214 + 160.04124 963.06 38.84344 + 160.09134 913.88 38.80687 + 160.14141 960.61 39.36048 + 160.19152 973.14 38.72545 + 160.24147 943.27 38.88427 + 160.29143 880.56 37.14738 + 160.34149 928.16 38.07312 + 160.39153 907.78 37.66358 + 160.44157 901.10 37.52909 + 160.49143 919.39 38.20766 + 160.54145 937.45 38.64639 + 160.59153 946.58 39.08937 + 160.64141 959.96 39.07453 + 160.69142 902.51 37.46389 + 160.74138 895.89 37.30808 + 160.79131 999.19 39.71634 + 160.84123 911.04 37.57689 + 160.89118 961.51 38.90232 + 160.94122 936.45 38.25719 + 160.99119 945.28 38.55431 + 161.04113 933.90 38.39761 + 161.09090 939.15 39.11374 + 161.14098 983.45 39.47205 + 161.19104 902.91 38.21368 + 161.24094 945.82 38.42226 + 161.29698 924.10 42.82490 + 161.34708 960.85 43.41070 + 161.39716 908.65 41.95650 + 161.44726 938.06 42.91270 + 161.49721 886.22 41.40142 + 161.54718 934.11 42.51897 + 161.59724 923.08 42.14640 + 161.64728 947.87 42.68314 + 161.69732 1005.47 44.46308 + 161.74717 920.53 42.47510 + 161.79719 957.30 43.00700 + 161.84727 1002.40 44.50616 + 161.89715 937.29 42.47485 + 161.94717 924.22 42.38715 + 161.99712 925.53 42.39953 + 162.04705 953.83 43.04054 + 162.09697 878.26 41.14927 + 162.14693 905.23 41.92253 + 162.19697 925.70 42.38441 + 162.24693 878.28 41.21950 + 162.29687 858.43 40.64464 + 162.34664 913.07 42.10744 + 162.39673 889.83 41.77126 + 162.44679 926.53 42.42525 + 162.49669 902.39 41.95989 + 162.55667 966.16 61.79202 + 162.60678 905.06 59.63691 + 162.65685 944.70 60.34922 + 162.70695 935.82 60.16765 + 162.75691 957.39 61.51882 + 162.80687 909.22 59.81775 + 162.85693 988.54 62.42153 + 162.90697 923.08 59.93307 + 162.95701 907.31 59.85053 + 163.00687 893.08 59.01023 + 163.05688 911.54 59.38296 + 163.10697 983.70 62.55153 + 163.15684 1060.96 64.80656 + 163.20686 928.88 60.18505 + 163.25682 960.16 61.30208 + 163.30675 968.35 61.09286 + 163.35667 961.79 61.49296 + 163.40662 954.64 60.84633 + 163.45666 916.09 59.58318 + 163.50662 981.89 62.79669 + 163.55657 916.63 59.44997 + 163.60634 919.80 60.33181 + 163.65642 972.91 61.70115 + 163.70648 1058.06 64.34230 + 163.75638 1061.08 64.75653 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.out b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.out new file mode 100644 index 000000000..0c54a52e7 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.out @@ -0,0 +1,692 @@ + + + ********************************************************** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** + ********************************************************** + M U L T I -- P A T T E R N + Rietveld, Profile Matching & Integrated Intensity + Refinement of X-ray and/or Neutron Data + + + Date: 09/06/2026 Time: 12:42:00.856 + + => PCR file code: ECH0030684_LaB6_1p622A_noAbs_noSLDL + => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Global Refinement of neutron powder data + => Title: LaB6 Ge(331) + + => Number of phases: 1 + => Number of excluded regions: 2 + => Number of scattering factors supplied: 1 + => Conventional weights: w=1.0/Variance(yobs) + => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) + => Background refined by polynomial function + => The 7th default profile function was selected + => T-C-H Pseudo-Voigt function + This function is convoluted with asymmetry due to axial + divergence as formulated by: + van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). + and using the method of: + Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). + Fortran 90 module adapted from function PROFVAL (in F77) : + L.W. Finger, J. Appl. Cryst. 31, 111 (1998). + + + ==> INPUT/OUTPUT OPTIONS: + + => Output Obs and Calc intensities on last cycle + => Generate bacground file *.bac + => Generate file *.PRF for plot + => Output Integrated Intensities + => Generate new input file *.PCR + + => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 + => Plot pattern at each cycle + => Wavelengths: 1.62390 1.62390 + => Alpha2/Alpha1 ratio: 0.0000 + => Cos(Monochromator angle)= 0.0000 + => Asymmetry correction for angles lower than 180.000 degrees + => Absorption correction (AC), muR-eff = 0.0000 0.0000 + => Base of peaks: 2.0*HW* 12.00 + + => Number of cycles: 200 + => Relaxation factors ==> for coordinates: 0.04 + => for anisotropic temperature factors: 0.04 + => for halfwidth/strain/size/further parameters: 0.04 + => for lattice constants and propagation vectors: 0.04 + => EPS-value for convergence: 0.1 + + => Excluded regions for Pattern# 1 + From to + 0.0000 10.0000 + 164.0000 180.0000 + + => Scattering lengths (real & imaginary parts) ==> + For B11 0.665000 0.000000 + => Number of Least-Squares parameters varied: 0 + + =>---------------------------> + =>-------> PATTERN number: 1 + =>---------------------------> + => Global parameters and codes ==> + => Zero-point: -0.4578 0.0000 + => Background parameters and codes ==> + => Origin of polynomial at 2theta/TOF/E(KeV): 80.000 + 777.35 52.434 365.76 14.659 -415.68 0.0000 + 0.00 0.00 0.00 0.00 0.00 0.00 + => Perpendicular Displacement parameter and code: 0.01 0.00 + => Parallel Displacement parameter and code: 0.24 0.00 + + => Reading Intensity data =>> + + -> No recognizable heading in input data file X,Y,sigma + First 6 lines are considered as COMMENTS (except for TSAMP keyword) + -> COMMENT: 3.86396 128.22 14.70975 + -> COMMENT: 3.91407 120.02 14.22598 + -> COMMENT: 3.96414 166.98 16.77884 + -> COMMENT: 4.01424 135.17 15.05058 + -> COMMENT: 4.06420 182.87 17.58951 + -> COMMENT: 4.11416 177.19 17.30471 + ==> Angular range, step and number of points: + 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 + -------------------------------------------------------------------------------- + => Phase No. 1 + nuclear + -------------------------------------------------------------------------------- + =>-------> Pattern# 1 + => Crystal Structure Refinement + => Preferred orientation vector: 0.0000 0.0000 1.0000 + + =>-------> Data for PHASE: 1 + => Number of atoms: 2 + => Number of distance constraints: 0 + => Number of angle constraints: 0 + + => Symmetry information on space group: P m -3 m + -> The multiplicity of the general position is: 48 + -> The space group is Centric (-1 at origin) + -> Lattice type P: { 000 } + -> Reduced set of symmetry operators: + + No. IT Symmetry symbol Rotation part Associated Translation + 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} + 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} + 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} + 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} + 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} + 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} + 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} + 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} + 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} + 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} + 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} + 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} + 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} + 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} + 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} + 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} + 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} + 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} + 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} + 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} + 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} + 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} + 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} + 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} + + + Information on Space Group: + --------------------------- + + => Number of Space group: 221 + => Hermann-Mauguin Symbol: P m -3 m + => Hall Symbol: -P 4 2 3 + => Setting Type: IT (Generated from Hermann-Mauguin symbol) + => Crystal System: Cubic + => Laue Class: m-3m + => Point Group: m-3m + => Bravais Lattice: P + => Lattice Symbol: cP + => Reduced Number of S.O.: 24 + => General multiplicity: 48 + => Centrosymmetry: Centric (-1 at origin) + => Generators (exc. -1&L): 3 + => Asymmetric unit: 0.000 <= x <= 0.500 + 0.000 <= y <= 0.500 + 0.000 <= z <= 0.500 + => Centring vectors: 0 + + + => List of all Symmetry Operators and Symmetry Symbols + + => SYMM( 1): x,y,z Symbol: 1 + => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 + => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 + => SYMM( 4): -x,-y,z Symbol: 2 0,0,z + => SYMM( 5): y,z,x Symbol: 3- x,x,x + => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x + => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x + => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x + => SYMM( 9): z,x,y Symbol: 3+ x,x,x + => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x + => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x + => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x + => SYMM( 13): y,x,z Symbol: m x,x,z + => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 + => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 + => SYMM( 16): -y,-x,z Symbol: m x,-x,z + => SYMM( 17): z,y,x Symbol: m x,y,x + => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 + => SYMM( 19): -z,y,-x Symbol: m x,y,-x + => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 + => SYMM( 21): x,z,y Symbol: m x,y,y + => SYMM( 22): x,-z,-y Symbol: m x,y,-y + => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 + => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 + => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 + => SYMM( 26): -x,y,z Symbol: m 0,y,z + => SYMM( 27): x,-y,z Symbol: m x,0,z + => SYMM( 28): x,y,-z Symbol: m x,y,0 + => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 + => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 + => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 + => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 + => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 + => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 + => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 + => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 + => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 + => SYMM( 38): y,-x,z Symbol: 4- 0,0,z + => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z + => SYMM( 40): y,x,-z Symbol: 2 x,x,0 + => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x + => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 + => SYMM( 43): z,-y,x Symbol: 2 x,0,x + => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 + => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y + => SYMM( 46): -x,z,y Symbol: 2 0,y,y + => SYMM( 47): x,z,-y Symbol: 4- x,0,0 + => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 + + => Special Wyckoff Positions for P m -3 m + + Multp Site Representative Coordinates (centring translations excluded) + 24 m x,x,z x,-x,-z -x,x,-z + -x,-x,z x,z,x -x,-z,x + x,-z,-x -x,z,-x z,x,x + -z,x,-x -z,-x,x z,-x,-x + -x,-x,-z -x,x,z x,-x,z + x,x,-z -x,-z,-x x,z,-x + -x,z,x x,-z,x -z,-x,-x + z,-x,x z,x,-x -z,x,x + + 24 l 1/2,y,z 1/2,-y,-z 1/2,y,-z + 1/2,-y,z y,z,1/2 -y,-z,1/2 + y,-z,1/2 -y,z,1/2 z,1/2,y + -z,1/2,-y -z,1/2,y z,1/2,-y + y,1/2,z -y,1/2,-z y,1/2,-z + -y,1/2,z z,y,1/2 -z,-y,1/2 + -z,y,1/2 z,-y,1/2 1/2,z,y + 1/2,-z,-y 1/2,-z,y 1/2,z,-y + + 24 k 0,y,z 0,-y,-z 0,y,-z + 0,-y,z y,z,0 -y,-z,0 + y,-z,0 -y,z,0 z,0,y + -z,0,-y -z,0,y z,0,-y + y,0,z -y,0,-z y,0,-z + -y,0,z z,y,0 -z,-y,0 + -z,y,0 z,-y,0 0,z,y + 0,-z,-y 0,-z,y 0,z,-y + + 12 j 1/2,y,y 1/2,-y,-y 1/2,y,-y + 1/2,-y,y y,y,1/2 -y,-y,1/2 + y,-y,1/2 -y,y,1/2 y,1/2,y + -y,1/2,-y -y,1/2,y y,1/2,-y + + 12 i 0,y,y 0,-y,-y 0,y,-y + 0,-y,y y,y,0 -y,-y,0 + y,-y,0 -y,y,0 y,0,y + -y,0,-y -y,0,y y,0,-y + + 12 h x,1/2,0 -x,1/2,0 1/2,0,x + 1/2,0,-x 0,x,1/2 0,-x,1/2 + 1/2,x,0 1/2,-x,0 0,1/2,x + 0,1/2,-x x,0,1/2 -x,0,1/2 + + 8 g x,x,x x,-x,-x -x,x,-x + -x,-x,x -x,-x,-x -x,x,x + x,-x,x x,x,-x + + 6 f x,1/2,1/2 -x,1/2,1/2 1/2,1/2,x + 1/2,1/2,-x 1/2,x,1/2 1/2,-x,1/2 + + 6 e x,0,0 -x,0,0 0,0,x + 0,0,-x 0,x,0 0,-x,0 + + 3 d 1/2,0,0 0,0,1/2 0,1/2,0 + + 3 c 0,1/2,1/2 1/2,1/2,0 1/2,0,1/2 + + 1 b 1/2,1/2,1/2 + + 1 a 0,0,0 + + + => Initial parameters ==> + Atom Ntyp X Y Z B occ. in fin Spc Mult + B11 B22 B33 B12 B13 B23 + La La 0.00000 0.00000 0.00000 0.25812 0.02083 0 0 0 1 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + B B11 0.19972 0.50000 0.50000 0.11925 0.12500 0 0 0 6 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) + (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) + The given occupation factors have been obtained mutiplying m/M by 0.0208 + -> Atom: La , Chemical element: LA Atomic Mass: 138.9055 + -> Atom: B11 , Chemical element: B Atomic Mass: 10.8100 + => The given value of ATZ is 203.71 the program has calculated: 203.71 + The value of ATZ given in the input PCR file will be used for quantitative analysis + => The chemical content of the unit cell is: + 1.0000 La + 6.0010 B11 + => The normalized site occupation numbers in % are: + 100.0000 La : 100.0160 B + => The density (volumic mass) of the compound is: 4.711 g/cm3 + + =>-------> PROFILE PARAMETERS FOR PATTERN: 1 + + => Overall scale factor: 42.9837 + => ETA (p-Voigt) OR M (Pearson VII): 0.0000 + => Overall temperature factor: 0.00000 + => Halfwidth U,V,W: 0.14343 -0.52314 0.59041 + => X and Y parameters: 0.0000 0.0545 + => Direct cell parameters: 4.1569 4.1569 4.1569 90.0000 90.0000 90.0000 + => Preferred orientation parameters: 0.0000 0.0000 + => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 + => Strain parameters : 0.00000 0.00000 0.00000 + => Size parameters : 0.00000 0.00000 + => Further shape parameters (S_L and D_L): 0.00000 0.00000 + S_L is source width/detector distance + D_L is detector width/detector distance + + ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 + + => Overall scale factor: 0.000 + => ETA (p-Voigt) OR M (Pearson VII): 0.000 + => Overall temperature factor: 0.000 + => Halfwidth U,V,W: 0.000 0.000 0.000 + => X and Y parameters: 0.000 0.000 + => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 + => Preferred orientation parameters: 0.000 0.000 + => Asymmetry parameters : 0.000 0.000 0.000 0.000 + => Strain parameters : 0.000 0.000 0.000 + => Size parameters : 0.000 0.000 + + => Cell constraints according to Laue symmetry: m-3m + + Metric information: + ------------------- + + => Direct cell parameters: + + a = 4.1569 b = 4.1569 c = 4.1569 + alpha = 90.000 beta = 90.000 gamma = 90.000 + Direct Cell Volume = 71.8297 + + => Reciprocal cell parameters: + + a*= 0.240565 b*= 0.240565 c*= 0.240565 + alpha*= 90.000 beta*= 90.000 gamma*= 90.000 + Reciprocal Cell Volume = 0.01392182 + + => Direct and Reciprocal Metric Tensors: + + GD GR + 17.2797 0.0000 0.0000 0.057871 0.000000 0.000000 + 0.0000 17.2797 0.0000 0.000000 0.057871 0.000000 + 0.0000 0.0000 17.2797 0.000000 0.000000 0.057871 + + => Cartesian frame: x // a; z is along c*; y is within the ab-plane + + Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix + Cr_Orth_cel Orth_Cr_cel + 4.1569 0.0000 0.0000 0.240565 -0.000000 -0.000000 + 0.0000 4.1569 0.0000 0.000000 0.240565 -0.000000 + 0.0000 0.0000 4.1569 0.000000 0.000000 0.240565 + + Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix + BL_M BL_Minv + 0.240565 0.000000 0.000000 4.1569 -0.0000 -0.0000 + 0.000000 0.240565 -0.000000 0.0000 4.1569 0.0000 + 0.000000 0.000000 0.240565 0.0000 0.0000 4.1569 + + => Laue symmetry m-3m will be used to generate HKL for pattern# 1 + => Reflections generated between S(1/d)min: 0.0447 A-1 and S(1/d)max: 1.2316 A-1 + => dmax: 22.3483 A and dmin: 0.8120 A + => The number of reflections generated is: 28 + => The max. scatt. variable (gen.ref.) is: 179.0000 + => Scattering coefficients from internal table + + => Scattering lengths: + + La 0.8240 + + + => No optimization for routine tasks + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25812 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19972 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.11925 0.00000 0.00000 0.12500 0.00000 0.00000 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Overall scale factor: 42.983741760 0.000000000 0.000000000 + => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 + => Overall tem. factor: 0.000000 0.000000 0.000000 + => Halfwidth parameters: + 0.143431 0.000000 0.000000 + -0.523140 0.000000 0.000000 + 0.590412 0.000000 0.000000 + => Cell parameters: + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + => Preferred orientation: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Asymmetry parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => X and Y parameters: + 0.000000 0.000000 0.000000 + 0.054515 0.000000 0.000000 + => Strain parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Size parameters (G,L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Further shape parameters (S_L and D_L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.4578 0.0000 0.0000 + => Background Polynomial Parameters ==> + 777.35 0.0000 0.0000 + 52.434 0.0000 0.0000 + 365.76 0.0000 0.0000 + 14.659 0.0000 0.0000 + -415.68 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0115 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.2433 0.0000 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => R-Factors: 7.78 10.5 Chi2: 14.6 DW-Stat.: 0.2426 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.646E+05 Dev*: 21.01 + => GoF-index: 3.8 Sqrt(Residual/N) + => N-P+C: 3076 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3952E+06 0.5079E+07 0.5000E+07 0.4048E+07 0.4492E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.69 14.60 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2551E+07 0.1398E+07 + + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => R-Factors: 7.83 10.6 Chi2: 14.9 DW-Stat.: 0.2429 Patt#: + => Expected : 2.74 1.8867 + => Deviance : 0.646E+05 Dev*: 21.45 + => GoF-index: 3.9 Sqrt(Residual/N) + => N-P+C: 3009 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3936E+06 0.5027E+07 0.4949E+07 0.4001E+07 0.4485E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.4 17.9 4.64 14.91 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2551E+07 0.1398E+07 + + + => Global user-weigthed Chi2 (Bragg contrib.): 14.9 + + => ---------> Pattern# 1 + => Phase: 1 + => Bragg R-factor: 4.22 + => RF-factor : 2.27 + + + Standard deviations have to be multiplied by: 3.3186 + (correlated residuals) See references: + -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) + -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) + + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + => Convergence reached at this CYCLE !!!! + => Parameter shifts set to zero + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: nuclear + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + La 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25812 0.00000 0.00000 0.02083 0.00000 0.00000 + B 0.19972 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.11925 0.00000 0.00000 0.12500 0.00000 0.00000 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Overall scale factor: 42.983741760 0.000000000 0.000000000 + => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 + => Overall tem. factor: 0.000000 0.000000 0.000000 + => Halfwidth parameters: + 0.143431 0.000000 0.000000 + -0.523140 0.000000 0.000000 + 0.590412 0.000000 0.000000 + => Cell parameters: + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 4.156885 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + 90.000000 0.000000 0.000000 + => Preferred orientation: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Asymmetry parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => X and Y parameters: + 0.000000 0.000000 0.000000 + 0.054515 0.000000 0.000000 + => Strain parameters: + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Size parameters (G,L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + => Further shape parameters (S_L and D_L): + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.4578 0.0000 0.0000 + => Background Polynomial Parameters ==> + 777.35 0.0000 0.0000 + 52.434 0.0000 0.0000 + 365.76 0.0000 0.0000 + 14.659 0.0000 0.0000 + -415.68 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0115 0.0000 0.0000 + => Sin(2theta)-shift parameter : 0.2433 0.0000 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => R-Factors: 7.78 10.5 Chi2: 14.6 DW-Stat.: 0.2426 Patt#: 1 + => Expected : 2.76 1.8880 + => Deviance : 0.646E+05 Dev*: 21.01 + => GoF-index: 3.8 Sqrt(Residual/N) + => N-P+C: 3076 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3952E+06 0.5079E+07 0.5000E+07 0.4048E+07 0.4492E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.5 17.9 4.69 14.60 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2551E+07 0.1398E+07 + + => N-sigma of the GoF: 533.539 + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => R-Factors: 7.83 10.6 Chi2: 14.9 DW-Stat.: 0.2429 Patt#: + => Expected : 2.74 1.8867 + => Deviance : 0.646E+05 Dev*: 21.45 + => GoF-index: 3.9 Sqrt(Residual/N) + => N-P+C: 3009 + + => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition + 0.3936E+06 0.5027E+07 0.4949E+07 0.4001E+07 0.4485E+05 0.000 + + + => Conventional Rietveld Rp,Rwp,Re and Chi2: 15.4 17.9 4.64 14.91 + => (Values obtained using Ynet, but true sigma(y)) + => SumYnet, Sum(w Ynet**2): 0.2551E+07 0.1398E+07 + + => N-sigma of the GoF: 539.393 + + => Global user-weigthed Chi2 (Bragg contrib.): 14.9 + + => ---------> Pattern# 1 + => Phase: 1 + => Bragg R-factor: 4.22 + => RF-factor : 2.27 + + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: nuclear + -------------------------------------------------------------------------------------------------------------------------------------------------------- + + No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR + + 1 1 1 0 0 6 0.731118 22.528 6949.2 7057.6 33.001 0.701364 0.055586 0.101148 4.156885 80.176331 + 2 1 1 1 0 12 0.702600 32.071 6104.7 6583.1 29.956 0.672236 0.056722 0.107230 2.939362 81.815392 + 3 1 1 1 1 8 0.679762 39.549 6674.5 6863.5 26.045 0.648748 0.057931 0.113019 2.399979 37.137444 + 4 1 2 0 0 6 0.659592 45.990 5216.2 4851.6 23.203 0.627882 0.059221 0.118881 2.078443 21.354900 + 5 1 2 1 0 24 0.640918 51.795 2778.1 2718.2 17.823 0.608463 0.060601 0.124990 1.859016 69.928001 + 6 1 2 1 1 24 0.623134 57.168 2952.4 3174.3 24.444 0.589877 0.062082 0.131469 1.697041 59.697586 + 7 1 2 2 0 12 0.588854 67.073 0.0 0.0 0.013 0.553791 0.065402 0.145986 1.469681 23.583893 + 8 1 2 2 1 24 0.571917 71.744 20334.6 21435.4 45.252 0.535829 0.067275 0.154266 1.385628 43.127769 + 9 1 3 0 0 6 0.571917 71.744 3848.2 4056.5 8.564 0.535829 0.067275 0.154266 1.385628 10.781942 + 10 1 3 1 0 24 0.554906 76.293 13005.2 13624.4 34.898 0.517696 0.069319 0.163416 1.314523 39.994278 + 11 1 3 1 1 24 0.537709 80.756 471.5 478.1 8.235 0.499260 0.071562 0.173610 1.253348 37.534580 + 12 1 2 2 2 8 0.520242 85.162 2839.8 2758.5 18.363 0.480417 0.074037 0.185059 1.199989 11.865570 + 13 1 3 2 0 24 0.502457 89.539 397.3 333.1 10.378 0.461090 0.076788 0.198015 1.152913 34.079453 + 14 1 3 2 1 48 0.484361 93.914 417.4 468.8 15.046 0.441249 0.079870 0.212779 1.110974 65.831009 + 15 1 4 0 0 6 0.447798 102.761 4740.5 4691.8 24.114 0.400379 0.087343 0.249114 1.039221 7.873926 + 16 1 3 2 2 24 0.430170 107.288 4358.2 4701.5 20.235 0.380031 0.091962 0.271309 1.008193 31.210724 + 17 1 4 1 0 24 0.430170 107.288 343.2 370.2 1.593 0.380031 0.091962 0.271309 1.008193 31.210724 + 18 1 4 1 1 24 0.414324 111.931 171.4 181.5 0.552 0.360935 0.097402 0.296206 0.979787 31.220264 + 19 1 3 3 0 12 0.414324 111.931 11477.2 12156.4 36.973 0.360935 0.097402 0.296206 0.979787 15.610133 + 20 1 3 3 1 24 0.402525 116.730 1146.3 1300.5 13.354 0.345190 0.103936 0.322822 0.953655 31.561459 + 21 1 4 2 0 24 0.399116 121.742 2699.8 2596.8 17.426 0.336924 0.111992 0.348191 0.929508 32.307198 + 22 1 4 2 1 48 0.412112 127.042 9344.0 9233.0 31.531 0.343868 0.122267 0.366179 0.907107 67.183456 + 23 1 3 3 2 24 0.455472 132.743 4948.2 5073.2 26.989 0.379509 0.136013 0.368330 0.886251 35.669777 + 24 1 4 2 2 24 0.754323 146.234 1629.4 1733.9 16.326 0.651048 0.187713 0.312098 0.848521 45.125885 + 25 1 4 3 0 24 1.222059 155.179 9412.4 9354.2 28.927 1.083964 0.253655 0.263973 0.831377 58.539139 + 26 1 5 0 0 6 1.222059 155.179 170.8 169.7 0.525 1.083964 0.253655 0.263973 0.831377 14.634785 + + ----------------------------------------------------- + BRAGG R-Factors and weight fractions for Pattern # 1 + ----------------------------------------------------- + + => Phase: 1 nuclear + => Bragg R-factor: 4.22 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.28 ATZ: 203.711 Brindley: 1.0000 + + ----------------------------------------------------------------- + SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: + ----------------------------------------------------------------- + + + ------------------------------------------------------------------ + => Number of bytes for floating point variables: 4 + => Dimensions of dynamic allocated arrays in this run of FullProf: + ------------------------------------------------------------------ + + => Total approximate array memory (dynamic + static): 132451053 bytes + + MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern + MaxREFLT= 25000 Max.num. of reflections/diffraction pattern + MaxPARAM= 500 Max.num. of refinable parameters + MaxOVERL= 9000 Max.num. of overlapping reflections + + ---------------------------------------------------------- + => Number of bytes for floating point arrays: 4 + => Dimensions of fixed arrays in this release of FullProf: + ---------------------------------------------------------- + + NPATT = 80 Max.num. of powder diffraction patterns + NATS = 830 Max.num. of atoms (all kind) in asymmetric unit + MPAR = 1800 Max.num. of non atomic parameters/phase + IEXCL = 30 Max.num. of excluded regions + IBACP = 377 Max.num. of background points for interpolation + NPHT = 16 Max.num. of phases + NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure + NBASIS = 12 Max.num. of basis functions associated to a single atom + NIREPS = 9 Max.num. of irreducible representations to be combined + N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors + NGL = 400 Max.num. of global parameters/diffraction pattern + N_LINC = 50 Max.num. of global linear restraints + NAT_P = 80 Max.num. of atomic parameters per atom + NCONST = 3500 Max.num. of slack constraints per phase + N_SPE = 30 Max.num. of different chemical species + N_FORM = 60 Max.num. of scattering factor values in a table + NPR = 150 Max.num. of points defining a numerical profile + INPR = 25 Max.num. of different numerical peak shapes + NPRC = 150 Max.num. of terms in the table for correcting intensities + NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs + + + CPU Time: 0.227 seconds + 0.004 minutes + + => Run finished at: Date: 09/06/2026 Time: 12:42:01.084 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.pcr b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.pcr new file mode 100644 index 000000000..f9f180064 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.pcr @@ -0,0 +1,59 @@ +COMM LaB6 Ge(331) +! Current global Chi2 (Bragg contrib.) = 14.93 +! Files => DAT-file: ECH0030684_LaB6_1p622A_noAbs_noSLDL.dat, PCR-file: ECH0030684_LaB6_1p622A_noAbs_noSLDL +!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut + 1 7 1 0 2 1 0 1 0 0 1 0 0 0 0 0 0 0 1 +! +!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana + 2 2 1 0 1 0 4 0 0 2 10 -1 0 0 0 0 1 +! +! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 + 1.623899 1.623899 0.00000 80.000 12.000 0.0000 0.0000 180.00 0.0000 0.0000 +! +!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 +200 0.10 0.04 0.04 0.04 0.04 4.1642 0.049998 163.7564 0.000 0.000 +! +! Excluded regions (LowT HighT) for Pattern# 1 + 0.00 10.00 + 164.00 180.00 +! +! Additional scattering factors for Pattern# 1 +B11 0.66500 0.00000 0 +! + 0 !Number of refined parameters +! +! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 + -0.45778 0.0 0.01153 0.0 0.24334 0.0 1.623899 0.00 0 +! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) + 777.346 52.434 365.757 14.659 -415.682 0.000 + 0.00 0.00 0.00 0.00 0.00 0.00 +!------------------------------------------------------------------------------- +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.2230 +!------------------------------------------------------------------------------- +nuclear +! +!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More + 2 0 0 0.0 0.0 1.0 0 0 0 0 0 203.711 0 7 0 +! +! +P m -3 m <--Space group symbol +!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes +La La 0.00000 0.00000 0.00000 0.25812 0.02083 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +B B11 0.19972 0.50000 0.50000 0.11925 0.12500 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 +!-------> Profile Parameters for Pattern # 1 ----> Phase # 1 +! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model + 42.98374 0.00000 0.00000 0.00000 0.00000 0.00000 0 + 0.00000 0.000 0.000 0.000 0.000 0.000 +! U V W X Y GauSiz LorSiz Size-Model + 0.143431 -0.523140 0.590412 0.000000 0.054515 0.000000 0.000000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info + 4.156885 4.156885 4.156885 90.000000 90.000000 90.000000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! 2Th1/TOF1 2Th2/TOF2 Pattern to plot + 10.000 163.756 1 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.prf b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.prf new file mode 100644 index 000000000..41bfce9b4 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.prf @@ -0,0 +1,3266 @@ +IGOR +WAVES TwoTheta, Iobs, Icalc, Diff +BEGIN + 4.164 249.28 708.17 -458.89 + 4.214 242.77 708.68 -465.91 + 4.264 261.99 709.18 -447.19 + 4.314 374.47 709.69 -335.22 + 4.364 435.31 710.19 -274.88 + 4.414 647.92 710.69 -62.77 + 4.464 806.68 711.19 95.49 + 4.514 868.33 711.69 156.64 + 4.564 1082.78 712.19 370.59 + 4.614 1245.94 712.69 533.25 + 4.664 1161.56 713.18 448.38 + 4.714 1270.88 713.68 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+X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) +X SetAxis bottom 4.16, 163.76 +X Modify lsize(Iobs)=2 +X Modify offset(Diff)={0, -10373} +X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) +X Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_noAbs_noSLDL\rDate of fit: \Z09 09/06/2026/ 12:42:01.0\Z12\rnuclear\rChi2 = 14.60" +X Label left "\Z14Intensity" +X Label bottom "\Z142-Theta (in degrees)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: LaB6 Ge(331) +X | Date of run: 09/06/2026 / 12:42:01.0 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum new file mode 100644 index 000000000..a67d19a23 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum @@ -0,0 +1,142 @@ + + + ********************************************************** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** + ********************************************************** + M U L T I -- P A T T E R N + Rietveld, Profile Matching & Integrated Intensity + Refinement of X-ray and/or Neutron Data + + + Date: 09/06/2026 Time: 12:42:00.856 + + => PCR file code: ECH0030684_LaB6_1p622A_noAbs_noSLDL + => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 + => Title: LaB6 Ge(331) + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Global Refinement of neutron powder data + => The 7th default profile function was selected + + => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 + => Analysis of refinement at the end + => Wavelengths: 1.62390 1.62390 + => Cos(Monochromator angle)= 0.0000 + => Absorption correction (AC), muR-eff = 0.0000 0.0000 + => Base of peaks: 2.0*HW* 12.00 + ==> Angular range, step and number of points: + 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 + =>-------> Pattern# 1 + => Crystal Structure Refinement for phase: 1 + => The density (volumic mass) of phase 1 is: 4.711 g/cm3 + => Scor: 3.3186 + + ==> RESULTS OF REFINEMENT: + + + => No. of fitted parameters: 0 + + +------------------------------------------------------------------------------ + => Phase No. 1 nuclear P m -3 m +------------------------------------------------------------------------------ + + => No. of reflections for pattern#: 1: 28 + + + ==> ATOM PARAMETERS: + + Name x sx y sy z sz B sB occ. socc. Mult + La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.258( 0) 0.021( 0) 1 + B 0.19972( 0) 0.50000( 0) 0.50000( 0) 0.119( 0) 0.125( 0) 6 + + ==> PROFILE PARAMETERS FOR PATTERN# 1 + + => Cell parameters : + 4.15689 0.00000 + 4.15689 0.00000 + 4.15689 0.00000 + 90.00000 0.00000 + 90.00000 0.00000 + 90.00000 0.00000 + + => overall scale factor : 42.98374 0.000000 + => Eta(p-v) or m(p-vii) : 0.00000 0.00000 + => Overall tem. factor : 0.00000 0.00000 + => Halfwidth parameters : 0.14343 0.00000 + -0.52314 0.00000 + 0.59041 0.00000 + => Preferred orientation: 0.00000 0.00000 + 0.00000 0.00000 + => Asymmetry parameters : 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + => X and y parameters : 0.00000 0.00000 + 0.05452 0.00000 + => Strain parameters : 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 + => Size parameters (G,L): 0.00000 0.00000 + 0.00000 0.00000 + + => Add. shape parameters: + 0.00000 0.00000 + 0.00000 0.00000 + + + + ==> GLOBAL PARAMETERS FOR PATTERN# 1 + + + => Zero-point: -0.4578 0.0000 + => Background Polynomial Parameters ==> + 777.35 0.0000 + 52.434 0.0000 + 365.76 0.0000 + 14.659 0.0000 + -415.68 0.0000 + 0.0000 0.0000 + + => Cos(2theta)-shift parameter : 0.0115 0.0000 + => Sin(2theta)-shift parameter : 0.2433 0.0000 + + ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 + + => Cycle: 1 => MaxCycle:200 + => N-P+C: 3076 + => R-factors (not corrected for background) for Pattern: 1 + => Rp: 7.78 Rwp: 10.5 Rexp: 2.76 Chi2: 14.6 L.S. refinement + => Conventional Rietveld R-factors for Pattern: 1 + => Rp: 15.5 Rwp: 17.9 Rexp: 4.69 Chi2: 14.6 + => Deviance: 0.646E+05 Dev* : 21.01 + => DW-Stat.: 0.2426 DW-exp: 1.8880 + => N-sigma of the GoF: 533.539 + + ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 + + => N-P+C: 3009 + => R-factors (not corrected for background) for Pattern: 1 + => Rp: 7.83 Rwp: 10.6 Rexp: 2.74 Chi2: 14.9 L.S. refinement + => Conventional Rietveld R-factors for Pattern: 1 + => Rp: 15.4 Rwp: 17.9 Rexp: 4.64 Chi2: 14.9 + => Deviance: 0.646E+05 Dev* : 21.45 + => DW-Stat.: 0.2429 DW-exp: 1.8867 + => N-sigma of the GoF: 539.393 + + => Global user-weigthed Chi2 (Bragg contrib.): 14.9 + + ----------------------------------------------------- + BRAGG R-Factors and weight fractions for Pattern # 1 + ----------------------------------------------------- + + => Phase: 1 nuclear + => Bragg R-factor: 4.22 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 2.28 ATZ: 203.711 Brindley: 1.0000 + + + CPU Time: 0.227 seconds + 0.004 minutes + + => Run finished at: Date: 09/06/2026 Time: 12:42:01.084 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.vesta b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.vesta new file mode 100644 index 000000000..e39726741 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.vesta @@ -0,0 +1,24 @@ +#VESTA_FORMAT_VERSION 3.1.9 + + +CRYSTAL +TITLE + LaB6 Ge(331) + +IMPORT_STRUCTURE +ECH0030684_LaB6_1p622A_noAbs_noSLDL.cif + +IMPORT_DENSITY 1 ++1.000000E+000 ECH0030684_LaB6_1p622A_noAbs_noSLDL.pgrid + +BOUND + -0.1 1.1 -0.1 1.1 -0.1 1.1 + 0 0 0 0 0 +SBOND + 0 0 0 0 + +STYLE +MODEL 2 1 0 +SURFS 0 1 1 +SECTS 96 0 +POLYS 0 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL1.fst b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL1.fst new file mode 100644 index 000000000..42066cd1e --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL1.fst @@ -0,0 +1,7 @@ +! 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b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL_prof.cif new file mode 100644 index 000000000..4d08ee956 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL_prof.cif @@ -0,0 +1,3277 @@ + +#============================================== +# Powder diffraction pattern number 1 +#============================================== +# Date: 09/06/2026 Time: 12:42:01.011 + +data_ECH0030684_LaB6_1p622A_noAbs_noSLDL +_audit_creation_date 09/06/2026 +_audit_creation_method "FullProf Suite" + +_pd_block_id ECH0030684_LaB6_1p622A_noAbs_noSLDL +#============================================================================== +# 9. INSTRUMENT CHARACTERIZATION + +_exptl_special_details +; ? +; + +# if regions of the data are excluded, the reason(s) are supplied here: +_pd_proc_info_excluded_regions +; ? +; + +# The following item is used to identify the equipment used to record +# the powder pattern when the diffractogram was measured at a laboratory +# other than the authors' home institution, e.g. when neutron or synchrotron +# radiation is used. + +_pd_instr_location +; ? +; +_pd_calibration_special_details # description of the method used + # to calibrate the instrument +; ? +; + +_diffrn_ambient_temperature ? +_diffrn_source ? +_diffrn_source_target ? +_diffrn_source_type ? +_diffrn_measurement_device_type? +_diffrn_detector ? +_diffrn_detector_type ? # make or model of detector + +_pd_meas_scan_method ? # options are 'step', 'cont', + # 'tof', 'fixed' or + # 'disp' (= dispersive) +_pd_meas_special_details +; ? +; + +# The following two items identify the program(s) used (if appropriate). +_computing_data_collection ? +_computing_data_reduction ? + +# Describe any processing performed on the data, prior to refinement. +# For example: a manual Lp correction or a precomputed absorption correction +_pd_proc_info_data_reduction ? + +# The following item is used for angular dispersive measurements only. + +_diffrn_radiation_monochromator ? + +# The following items are used to define the size of the instrument. +# Not all distances are appropriate for all instrument types. + +_pd_instr_dist_src/mono ? +_pd_instr_dist_mono/spec ? +_pd_instr_dist_src/spec ? +_pd_instr_dist_spec/anal ? +_pd_instr_dist_anal/detc ? +_pd_instr_dist_spec/detc ? + +# 10. Specimen size and mounting information + +# The next three fields give the specimen dimensions in mm. The equatorial +# plane contains the incident and diffracted beam. + +_pd_spec_size_axial ? # perpendicular to + # equatorial plane + +_pd_spec_size_equat ? # parallel to + # scattering vector + # in transmission + +_pd_spec_size_thick ? # parallel to + # scattering vector + # in reflection + +_pd_spec_mounting # This field should be + # used to give details of the + # container. +; ? +; + +_pd_spec_mount_mode ? # options are 'reflection' + # or 'transmission' + +_pd_spec_shape ? # options are 'cylinder' + # 'flat_sheet' or 'irregular' + + +_diffrn_radiation_probe neutrons +_diffrn_radiation_wavelength 1.6239 + +# The following profile R-factors are NOT CORRECTED for background +# The sum is extended to all non-excluded points. +# These are the current CIF standard + +_pd_proc_ls_prof_R_factor 7.7826 +_pd_proc_ls_prof_wR_factor 10.5352 +_pd_proc_ls_prof_wR_expected 2.7567 + +# The following profile R-factors are CORRECTED for background +# The sum is extended to all non-excluded points. +# These items are not in the current CIF standard, but are defined above + +_pd_proc_ls_prof_cR_factor 15.4940 +_pd_proc_ls_prof_cwR_factor 17.9284 +_pd_proc_ls_prof_cwR_expected 4.6913 + +# The following items are not in the CIF standard, but are defined above + +_pd_proc_ls_prof_chi2 14.6047 +_pd_proc_ls_prof_echi2 14.9062 + +_pd_proc_ls_background_function +; FullProf Background function number +; + +_exptl_absorpt_process_details +; FullProf Absorption/surface roughness correction + No correction is applied ?. +; + +_pd_proc_ls_profile_function +; +; +_pd_proc_ls_peak_cutoff 0.00500 +_pd_calc_method " Rietveld Refinement" + +#---- raw/calc data loop ----- +_pd_meas_2theta_range_min 4.164220 +_pd_meas_2theta_range_max 163.756378 +_pd_meas_2theta_range_inc 0.049998 +_pd_proc_2theta_range_min 4.622000 +_pd_proc_2theta_range_max 164.214157 +_pd_proc_2theta_range_inc 0.049998 + +loop_ +_pd_proc_point_id +_pd_proc_2theta_corrected +_pd_proc_intensity_total 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818.2603 + 1966 102.8328 8309(108) 7145.7080 818.3997 + 1967 102.8829 9565(118) 8482.9082 818.5400 + 1968 102.9329 9825(120) 9513.7812 818.6805 + 1969 102.9828 9957(121) 10008.2256 818.8206 + 1970 103.0283 9453(112) 9881.6650 818.9484 + 1971 103.0784 8475(104) 9140.8877 819.0894 + 1972 103.1285 7204(94) 7953.9907 819.2305 + 1973 103.1786 6120(85) 6560.1309 819.3716 + 1974 103.2285 4776(74) 5178.0430 819.5126 + 1975 103.2785 3862(66) 3954.4619 819.6538 + 1976 103.3286 3108(58) 2968.9824 819.7953 + 1977 103.3786 2539(52) 2240.8794 819.9370 + 1978 103.4287 2119(47) 1741.7330 820.0787 + 1979 103.4785 1656(42) 1422.2228 820.2201 + 1980 103.5285 1467(39) 1226.6887 820.3621 + 1981 103.5786 1223(35) 1111.2693 820.5044 + 1982 103.6285 1081(33) 1043.6974 820.6461 + 1983 103.6785 1063(33) 1002.4755 820.7886 + 1984 103.7285 915(30) 975.6562 820.9308 + 1985 103.7784 985(31) 956.6215 821.0732 + 1986 103.8283 962(31) 942.0334 821.2157 + 1987 103.8783 954(31) 930.2355 821.3583 + 1988 103.9283 892(30) 920.3732 821.5015 + 1989 103.9783 907(30) 912.0083 821.6445 + 1990 104.0282 854(29) 904.8315 821.7875 + 1991 104.0780 891(30) 898.6460 821.9302 + 1992 104.1281 903(30) 893.2411 822.0739 + 1993 104.1781 872(30) 888.5311 822.2177 + 1994 104.2280 852(29) 884.4249 822.3611 + 1995 104.2749 866(33) 881.0311 822.4958 + 1996 104.3250 883(33) 877.8271 822.6401 + 1997 104.3750 904(33) 875.0106 822.7844 + 1998 104.4251 871(33) 872.5291 822.9289 + 1999 104.4751 928(34) 870.3502 823.0732 + 2000 104.5251 884(33) 868.4317 823.2174 + 2001 104.5751 919(34) 866.7431 823.3622 + 2002 104.6252 890(33) 865.2640 823.5070 + 2003 104.6752 875(33) 863.9732 823.6519 + 2004 104.7251 868(33) 862.8572 823.7964 + 2005 104.7751 925(34) 861.8934 823.9415 + 2006 104.8252 822(32) 861.0719 824.0870 + 2007 104.8750 882(33) 860.3862 824.2318 + 2008 104.9250 877(33) 859.8221 824.3772 + 2009 104.9750 866(33) 859.3752 824.5226 + 2010 105.0249 895(33) 859.0385 824.6680 + 2011 105.0749 915(34) 858.8071 824.8135 + 2012 105.1248 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+ 3182 163.6146 1061(65) 884.2194 758.2242 + 3183 163.6646 929(61) 885.9850 757.5936 + 3184 163.7146 960(62) 887.8729 756.9622 + 3185 163.7645 968(61) 889.8934 756.3292 + 3186 163.8145 962(62) 892.0579 755.6943 + 3187 163.8644 955(61) 894.3788 755.0576 + 3188 163.9144 916(60) 896.8733 754.4178 + 3189 163.9644 982(63) 899.5444 753.7772 + 3190 164.0143 917(60) 902.4098 753.1349 + 3191 164.0641 920(61) 905.4754 752.4933 + 3192 164.1142 973(62) 908.7868 751.8456 + 3193 164.1643 1058(65) 912.3432 751.1965 + 3194 164.2142 1061(65) 750.5477 750.5477 +_pd_proc_number_of_points 3077 + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_mult + _pd_refln_phase_id + _refln_observed_status + _refln_F_squared_meas + _refln_F_squared_calc + _refln_phase_calc + _refln_d_spacing + 1 0 0 6 1 o 2.0381 2.0224 180.00 4.15689 + 1 1 0 12 1 o 1.8082 1.7413 0.00 2.93936 + 1 1 1 8 1 o 4.2530 4.1941 0.00 2.39998 + 2 0 0 6 1 o 5.4973 5.7002 0.00 2.07844 + 2 1 0 24 1 o 0.9187 0.9288 0.00 1.85902 + 2 1 1 24 1 o 1.1971 1.1545 180.00 1.69704 + 2 2 0 12 1 o 0.0000 0.0000 180.00 1.46968 + 2 2 1 24 1 o 11.2956 11.0017 0.00 1.38563 + 3 0 0 6 1 o 8.5505 8.3281 180.00 1.38563 + 3 1 0 24 1 o 7.7765 7.5977 0.00 1.31452 + 3 1 1 24 1 o 0.2956 0.2936 0.00 1.25335 + 2 2 2 8 1 o 5.5171 5.5978 180.00 1.19999 + 3 2 0 24 1 o 0.2499 0.2729 180.00 1.15291 + 3 2 1 48 1 o 0.1573 0.1484 0.00 1.11097 + 4 0 0 6 1 o 14.0259 14.0985 0.00 1.03922 + 3 2 2 24 1 o 3.3979 3.2715 0.00 1.00819 + 4 1 0 24 1 o 0.2676 0.2576 180.00 1.00819 + 4 1 1 24 1 o 0.1326 0.1288 0.00 0.97979 + 3 3 0 12 1 o 17.7572 17.2540 0.00 0.97979 + 3 3 1 24 1 o 0.9079 0.8523 180.00 0.95365 + 4 2 0 24 1 o 1.9252 1.9630 0.00 0.92951 + 4 2 1 48 1 o 3.2476 3.2671 0.00 0.90711 + 3 3 2 24 1 o 3.3003 3.2594 0.00 0.88625 + 4 2 2 24 1 o 0.8739 0.8471 180.00 0.84852 + 4 3 0 24 1 o 3.7637 3.7754 180.00 0.83138 + 5 0 0 6 1 o 0.2732 0.2740 180.00 0.83138 + +# The following lines are used to test the character set of files sent by +# network email or other means. They are not part of the CIF data set. +# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 +# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_prof.cif b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_prof.cif new file mode 100644 index 000000000..e7b11acce --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_noAbs_prof.cif @@ -0,0 +1,3277 @@ + +#============================================== +# Powder diffraction pattern number 1 +#============================================== +# Date: 09/06/2026 Time: 12:42:01.461 + +data_ECH0030684_LaB6_1p622A_noAbs +_audit_creation_date 09/06/2026 +_audit_creation_method "FullProf Suite" + +_pd_block_id ECH0030684_LaB6_1p622A_noAbs +#============================================================================== +# 9. INSTRUMENT CHARACTERIZATION + +_exptl_special_details +; ? +; + +# if regions of the data are excluded, the reason(s) are supplied here: +_pd_proc_info_excluded_regions +; ? +; + +# The following item is used to identify the equipment used to record +# the powder pattern when the diffractogram was measured at a laboratory +# other than the authors' home institution, e.g. when neutron or synchrotron +# radiation is used. + +_pd_instr_location +; ? +; +_pd_calibration_special_details # description of the method used + # to calibrate the instrument +; ? +; + +_diffrn_ambient_temperature ? +_diffrn_source ? +_diffrn_source_target ? +_diffrn_source_type ? +_diffrn_measurement_device_type? +_diffrn_detector ? +_diffrn_detector_type ? # make or model of detector + +_pd_meas_scan_method ? # options are 'step', 'cont', + # 'tof', 'fixed' or + # 'disp' (= dispersive) +_pd_meas_special_details +; ? +; + +# The following two items identify the program(s) used (if appropriate). +_computing_data_collection ? +_computing_data_reduction ? + +# Describe any processing performed on the data, prior to refinement. +# For example: a manual Lp correction or a precomputed absorption correction +_pd_proc_info_data_reduction ? + +# The following item is used for angular dispersive measurements only. + +_diffrn_radiation_monochromator ? + +# The following items are used to define the size of the instrument. +# Not all distances are appropriate for all instrument types. + +_pd_instr_dist_src/mono ? +_pd_instr_dist_mono/spec ? +_pd_instr_dist_src/spec ? +_pd_instr_dist_spec/anal ? +_pd_instr_dist_anal/detc ? +_pd_instr_dist_spec/detc ? + +# 10. Specimen size and mounting information + +# The next three fields give the specimen dimensions in mm. The equatorial +# plane contains the incident and diffracted beam. + +_pd_spec_size_axial ? # perpendicular to + # equatorial plane + +_pd_spec_size_equat ? # parallel to + # scattering vector + # in transmission + +_pd_spec_size_thick ? # parallel to + # scattering vector + # in reflection + +_pd_spec_mounting # This field should be + # used to give details of the + # container. +; ? +; + +_pd_spec_mount_mode ? # options are 'reflection' + # or 'transmission' + +_pd_spec_shape ? # options are 'cylinder' + # 'flat_sheet' or 'irregular' + + +_diffrn_radiation_probe neutrons +_diffrn_radiation_wavelength 1.6225 + +# The following profile R-factors are NOT CORRECTED for background +# The sum is extended to all non-excluded points. +# These are the current CIF standard + +_pd_proc_ls_prof_R_factor 6.1208 +_pd_proc_ls_prof_wR_factor 8.1933 +_pd_proc_ls_prof_wR_expected 2.7567 + +# The following profile R-factors are CORRECTED for background +# The sum is extended to all non-excluded points. +# These items are not in the current CIF standard, but are defined above + +_pd_proc_ls_prof_cR_factor 12.1533 +_pd_proc_ls_prof_cwR_factor 13.9377 +_pd_proc_ls_prof_cwR_expected 4.6895 + +# The following items are not in the CIF standard, but are defined above + +_pd_proc_ls_prof_chi2 8.8334 +_pd_proc_ls_prof_echi2 9.0588 + +_pd_proc_ls_background_function +; FullProf Background function number +; + +_exptl_absorpt_process_details +; FullProf Absorption/surface roughness correction + No correction is applied ?. +; + +_pd_proc_ls_profile_function +; +; +_pd_proc_ls_peak_cutoff 0.00500 +_pd_calc_method " Rietveld Refinement" + +#---- raw/calc data loop ----- +_pd_meas_2theta_range_min 4.164220 +_pd_meas_2theta_range_max 163.756378 +_pd_meas_2theta_range_inc 0.049998 +_pd_proc_2theta_range_min 4.375700 +_pd_proc_2theta_range_max 163.967865 +_pd_proc_2theta_range_inc 0.049998 + +loop_ +_pd_proc_point_id +_pd_proc_2theta_corrected +_pd_proc_intensity_total +_pd_calc_intensity_total 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864.5432 820.7018 + 1943 101.4419 801(31) 868.0126 820.8300 + 1944 101.4918 811(31) 871.8629 820.9579 + 1945 101.5368 865(31) 875.7252 821.0734 + 1946 101.5869 849(30) 880.5238 821.2020 + 1947 101.6370 927(31) 885.9366 821.3306 + 1948 101.6871 863(31) 892.0836 821.4595 + 1949 101.7371 889(31) 899.0765 821.5881 + 1950 101.7870 903(31) 907.1102 821.7169 + 1951 101.8371 878(31) 916.4349 821.8459 + 1952 101.8871 887(31) 927.3542 821.9751 + 1953 101.9372 956(32) 940.3929 822.1044 + 1954 101.9870 915(31) 956.4215 822.2332 + 1955 102.0370 1007(33) 977.3988 822.3627 + 1956 102.0871 946(32) 1007.1544 822.4924 + 1957 102.1370 949(32) 1053.1760 822.6217 + 1958 102.1870 984(33) 1130.3010 822.7515 + 1959 102.2370 1016(33) 1263.4843 822.8812 + 1960 102.2869 1107(35) 1491.9044 823.0109 + 1961 102.3368 1481(40) 1872.5977 823.1407 + 1962 102.3868 2040(49) 2460.3494 823.2708 + 1963 102.4368 3116(60) 3313.7043 823.4012 + 1964 102.4868 4820(78) 4451.4102 823.5314 + 1965 102.5367 6815(95) 5834.4507 823.6617 + 1966 102.5865 8309(108) 7339.2842 823.7917 + 1967 102.6366 9565(118) 8778.7441 823.9226 + 1968 102.6866 9825(120) 9879.0264 824.0535 + 1969 102.7365 9957(121) 10384.5547 824.1842 + 1970 102.7820 9453(112) 10216.2637 824.3034 + 1971 102.8321 8475(104) 9388.5605 824.4347 + 1972 102.8822 7204(94) 8094.3027 824.5662 + 1973 102.9323 6120(85) 6597.6538 824.6976 + 1974 102.9822 4776(74) 5138.7129 824.8289 + 1975 103.0322 3862(66) 3873.0884 824.9603 + 1976 103.0823 3108(58) 2877.1892 825.0920 + 1977 103.1323 2539(52) 2159.8364 825.2239 + 1978 103.1824 2119(47) 1680.8984 825.3558 + 1979 103.2322 1656(42) 1382.1577 825.4873 + 1980 103.2822 1467(39) 1203.4462 825.6193 + 1981 103.3323 1223(35) 1099.5981 825.7516 + 1982 103.3822 1081(33) 1039.0238 825.8835 + 1983 103.4322 1063(33) 1001.6553 826.0159 + 1984 103.4822 915(30) 976.7893 826.1481 + 1985 103.5321 985(31) 958.7050 826.2804 + 1986 103.5820 962(31) 944.5891 826.4128 + 1987 103.6320 954(31) 933.0532 826.5452 + 1988 103.6820 892(30) 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867(30) 970.0310 865.0065 + 2972 152.8539 927(31) 974.1309 864.7639 + 2973 152.9040 930(31) 978.5389 864.5199 + 2974 152.9539 941(31) 983.2682 864.2757 + 2975 153.0039 969(32) 988.3686 864.0302 + 2976 153.0540 906(31) 993.8973 863.7833 + 2977 153.1040 897(31) 999.8953 863.5355 + 2978 153.1541 921(31) 1006.4382 863.2864 + 2979 153.2039 919(31) 1013.5864 863.0375 + 2980 153.2539 894(30) 1021.5126 862.7864 + 2981 153.3040 878(30) 1030.3707 862.5341 + 2982 153.3539 921(31) 1040.3352 862.2816 + 2983 153.4039 904(31) 1051.7803 862.0275 + 2984 153.4539 932(31) 1065.0865 861.7726 + 2985 153.5038 909(31) 1080.8320 861.5168 + 2986 153.5537 989(32) 1099.7971 861.2599 + 2987 153.6037 929(31) 1123.0143 861.0018 + 2988 153.6537 928(31) 1151.8835 860.7421 + 2989 153.7037 1044(33) 1188.0173 860.4818 + 2990 153.7536 1044(33) 1233.5460 860.2205 + 2991 153.8034 1029(33) 1290.9006 859.9590 + 2992 153.8535 1095(34) 1363.7545 859.6949 + 2993 153.9035 1212(36) 1455.3435 859.4297 + 2994 153.9534 1331(38) 1569.2410 859.1643 + 2995 154.0013 1524(41) 1703.7285 858.9085 + 2996 154.0514 1744(43) 1874.9366 858.6400 + 2997 154.1015 1963(46) 2081.4417 858.3702 + 2998 154.1516 2427(52) 2327.0847 858.0995 + 2999 154.2015 2891(57) 2613.8313 857.8284 + 3000 154.2515 3271(62) 2944.0234 857.5562 + 3001 154.3016 3591(65) 3318.1733 857.2823 + 3002 154.3516 4248(72) 3733.7847 857.0073 + 3003 154.4016 4713(76) 4186.3350 856.7314 + 3004 154.4515 5098(80) 4667.1270 856.4553 + 3005 154.5015 5594(84) 5169.7368 856.1771 + 3006 154.5516 5818(86) 5680.4980 855.8977 + 3007 154.6015 6192(89) 6181.3369 855.6182 + 3008 154.6515 6599(92) 6658.0117 855.3368 + 3009 154.7014 6976(96) 7089.8906 855.0544 + 3010 154.7514 7353(99) 7459.3403 854.7714 + 3011 154.8013 7641(101) 7751.3296 854.4870 + 3012 154.8513 7776(102) 7955.0825 854.2017 + 3013 154.9013 7893(103) 8064.9580 853.9144 + 3014 154.9513 7918(104) 8080.4189 853.6266 + 3015 155.0012 7875(103) 8006.3252 853.3378 + 3016 155.0510 7726(102) 7851.7939 853.0489 + 3017 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846.0403 + 3040 156.2535 1537(40) 1578.6202 845.7228 + 3041 156.3033 1392(38) 1491.8531 845.4052 + 3042 156.3533 1404(38) 1414.7130 845.0842 + 3043 156.4034 1340(38) 1346.9955 844.7623 + 3044 156.4533 1261(36) 1288.0663 844.4402 + 3045 156.5022 1178(35) 1237.8589 844.1237 + 3046 156.5523 1197(36) 1193.3756 843.7981 + 3047 156.6024 1101(34) 1155.1864 843.4715 + 3048 156.6525 1090(34) 1122.5176 843.1433 + 3049 156.7024 1044(33) 1094.7769 842.8152 + 3050 156.7524 1071(34) 1071.1902 842.4857 + 3051 156.8024 1022(33) 1051.1299 842.1544 + 3052 156.8525 1028(33) 1034.1113 841.8218 + 3053 156.9025 979(32) 1019.6489 841.4882 + 3054 156.9524 975(32) 1007.3510 841.1546 + 3055 157.0024 938(32) 996.7726 840.8187 + 3056 157.0525 909(31) 987.6328 840.4813 + 3057 157.1024 902(31) 979.7127 840.1439 + 3058 157.1524 918(31) 972.7430 839.8046 + 3059 157.2023 924(31) 966.5735 839.4644 + 3060 157.2523 980(32) 961.0565 839.1229 + 3061 157.3022 930(31) 956.0796 838.7805 + 3062 157.3521 909(31) 951.5453 838.4367 + 3063 157.4022 897(31) 947.3807 838.0910 + 3064 157.4521 914(31) 943.5414 837.7446 + 3065 157.5021 927(31) 939.9799 837.3972 + 3066 157.5518 915(31) 936.6705 837.0499 + 3067 157.6019 876(30) 933.5513 836.6989 + 3068 157.6520 872(30) 930.6255 836.3470 + 3069 157.7019 869(30) 927.8786 835.9950 + 3070 157.7405 881(33) 925.8618 835.7220 + 3071 157.7906 871(33) 923.3716 835.3664 + 3072 157.8407 843(32) 921.0160 835.0098 + 3073 157.8908 894(33) 918.7830 834.6516 + 3074 157.9407 906(33) 916.6702 834.2934 + 3075 157.9907 892(33) 914.6622 833.9337 + 3076 158.0407 919(33) 912.7501 833.5724 + 3077 158.0908 867(33) 910.9299 833.2097 + 3078 158.1408 910(33) 909.1963 832.8458 + 3079 158.1907 833(32) 907.5494 832.4822 + 3080 158.2407 873(33) 905.9723 832.1160 + 3081 158.2908 881(33) 904.4643 831.7480 + 3082 158.3407 910(34) 903.0289 831.3804 + 3083 158.3907 835(32) 901.6523 831.0105 + 3084 158.4406 888(33) 900.3366 830.6398 + 3085 158.4906 869(33) 899.0775 830.2681 + 3086 158.5405 852(32) 897.8711 829.8950 + 3087 158.5904 897(33) 896.7139 829.5206 + 3088 158.6405 904(33) 895.6025 829.1443 + 3089 158.6904 899(33) 894.5377 828.7673 + 3090 158.7404 975(35) 893.5157 828.3890 + 3091 158.7901 887(33) 892.5378 828.0110 + 3092 158.8402 888(33) 891.5922 827.6291 + 3093 158.8903 895(33) 890.6844 827.2463 + 3094 158.9402 888(33) 889.8143 826.8634 + 3095 158.9943 933(35) 888.9093 826.4470 + 3096 159.0444 921(35) 888.1043 826.0598 + 3097 159.0945 859(33) 887.3307 825.6716 + 3098 159.1446 874(34) 886.5862 825.2820 + 3099 159.1945 898(34) 885.8720 824.8921 + 3100 159.2445 865(34) 885.1849 824.5009 + 3101 159.2945 905(34) 884.5226 824.1077 + 3102 159.3446 924(35) 883.8861 823.7135 + 3103 159.3946 881(34) 883.2735 823.3177 + 3104 159.4445 859(33) 882.6867 822.9224 + 3105 159.4945 933(35) 882.1206 822.5243 + 3106 159.5446 979(36) 881.5758 822.1245 + 3107 159.5945 937(35) 881.0543 821.7249 + 3108 159.6445 882(34) 880.5520 821.3229 + 3109 159.6944 924(35) 880.0707 820.9204 + 3110 159.7444 936(35) 879.6086 820.5165 + 3111 159.7943 930(35) 879.1655 820.1112 + 3112 159.8442 902(34) 878.7409 819.7048 + 3113 159.8943 942(35) 878.3335 819.2961 + 3114 159.9442 963(35) 877.9444 818.8868 + 3115 159.9942 865(33) 877.5725 818.4762 + 3116 160.0439 941(35) 877.2191 818.0659 + 3117 160.0940 913(34) 876.8799 817.6517 + 3118 160.1441 964(35) 876.5572 817.2363 + 3119 160.1940 945(35) 876.2516 816.8210 + 3120 160.2527 963(39) 875.9119 816.3302 + 3121 160.3028 914(39) 875.6395 815.9105 + 3122 160.3529 961(40) 875.3824 815.4895 + 3123 160.4030 973(39) 875.1403 815.0667 + 3124 160.4530 943(39) 874.9143 814.6442 + 3125 160.5029 881(38) 874.7030 814.2202 + 3126 160.5530 928(38) 874.5061 813.7939 + 3127 160.6030 908(38) 874.3239 813.3665 + 3128 160.6531 901(38) 874.1564 812.9376 + 3129 160.7029 919(39) 874.0040 812.5090 + 3130 160.7529 937(39) 873.8660 812.0781 + 3131 160.8030 947(39) 873.7417 811.6445 + 3132 160.8529 960(39) 873.6328 811.2120 + 3133 160.9029 903(38) 873.5380 810.7767 + 3134 160.9529 896(38) 873.4577 810.3406 + 3135 161.0028 999(40) 873.3922 809.9035 + 3136 161.0527 911(38) 873.3409 809.4648 + 3137 161.1027 962(39) 873.3046 809.0249 + 3138 161.1527 936(39) 873.2828 808.5826 + 3139 161.2027 945(39) 873.2759 808.1396 + 3140 161.2526 934(39) 873.2838 807.6956 + 3141 161.3024 939(40) 873.3066 807.2515 + 3142 161.3525 983(40) 873.3452 806.8037 + 3143 161.4025 903(39) 873.3986 806.3542 + 3144 161.4524 946(39) 873.4678 805.9052 + 3145 161.5085 924(43) 873.5639 805.3990 + 3146 161.5586 961(44) 873.6668 804.9452 + 3147 161.6086 909(42) 873.7860 804.4902 + 3148 161.6588 938(43) 873.9216 804.0334 + 3149 161.7087 886(42) 874.0732 803.5767 + 3150 161.7587 934(43) 874.2421 803.1186 + 3151 161.8087 923(43) 874.4284 802.6581 + 3152 161.8588 948(43) 874.6321 802.1965 + 3153 161.9088 1005(45) 874.8536 801.7334 + 3154 161.9587 921(43) 875.0922 801.2708 + 3155 162.0087 957(43) 875.3499 800.8049 + 3156 162.0588 1002(45) 875.6270 800.3374 + 3157 162.1086 937(43) 875.9222 799.8704 + 3158 162.1587 924(43) 876.2377 799.4006 + 3159 162.2086 926(43) 876.5724 798.9299 + 3160 162.2585 954(43) 876.9279 798.4584 + 3161 162.3085 878(42) 877.3039 797.9852 + 3162 162.3584 905(42) 877.7015 797.5104 + 3163 162.4085 926(43) 878.1218 797.0333 + 3164 162.4584 878(42) 878.5638 796.5558 + 3165 162.5084 858(41) 879.0283 796.0767 + 3166 162.5581 913(43) 879.5148 795.5984 + 3167 162.6082 890(42) 880.0284 795.1151 + 3168 162.6583 927(43) 880.5667 794.6308 + 3169 162.7082 902(42) 881.1285 794.1467 + 3170 162.7682 966(62) 881.8383 793.5628 + 3171 162.8183 905(60) 882.4611 793.0734 + 3172 162.8683 945(61) 883.1113 792.5833 + 3173 162.9184 936(61) 883.7904 792.0908 + 3174 162.9684 957(62) 884.4973 791.5989 + 3175 163.0184 909(60) 885.2345 791.1053 + 3176 163.0684 989(63) 886.0045 790.6093 + 3177 163.1185 923(60) 886.8066 790.1122 + 3178 163.1685 907(60) 887.6424 789.6134 + 3179 163.2184 893(59) 888.5093 789.1151 + 3180 163.2684 912(60) 889.4152 788.6139 + 3181 163.3185 984(63) 890.3591 788.1104 + 3182 163.3683 1061(65) 891.3381 787.6077 + 3183 163.4184 929(61) 892.3597 787.1019 + 3184 163.4683 960(62) 893.4220 786.5955 + 3185 163.5182 968(61) 894.5271 786.0878 + 3186 163.5682 962(62) 895.6774 785.5786 + 3187 163.6181 955(61) 896.8760 785.0680 + 3188 163.6682 916(60) 898.1271 784.5548 + 3189 163.7181 982(63) 899.4286 784.0411 + 3190 163.7681 917(60) 900.7849 783.5259 + 3191 163.8178 920(61) 902.1950 783.0111 + 3192 163.8679 973(62) 903.6758 782.4917 + 3193 163.9180 1058(65) 905.2222 781.9709 + 3194 163.9679 1061(65) 781.4505 781.4505 +_pd_proc_number_of_points 3077 + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_mult + _pd_refln_phase_id + _refln_observed_status + _refln_F_squared_meas + _refln_F_squared_calc + _refln_phase_calc + _refln_d_spacing + 1 0 0 6 1 o 2.0381 2.0213 180.00 4.15689 + 1 1 0 12 1 o 1.7968 1.7378 0.00 2.93936 + 1 1 1 8 1 o 4.2032 4.1681 0.00 2.39998 + 2 0 0 6 1 o 5.4294 5.6614 0.00 2.07844 + 2 1 0 24 1 o 0.9070 0.9207 0.00 1.85902 + 2 1 1 24 1 o 1.1810 1.1460 180.00 1.69704 + 2 2 0 12 1 o 0.0001 0.0001 180.00 1.46968 + 2 2 1 24 1 o 11.0117 10.8545 0.00 1.38563 + 3 0 0 6 1 o 8.3433 8.2243 180.00 1.38563 + 3 1 0 24 1 o 7.5762 7.4777 0.00 1.31452 + 3 1 1 24 1 o 0.2844 0.2869 0.00 1.25335 + 2 2 2 8 1 o 5.3536 5.5191 180.00 1.19999 + 3 2 0 24 1 o 0.2345 0.2685 180.00 1.15291 + 3 2 1 48 1 o 0.1441 0.1430 0.00 1.11097 + 4 0 0 6 1 o 13.5696 13.7714 0.00 1.03922 + 3 2 2 24 1 o 3.2890 3.1896 0.00 1.00819 + 4 1 0 24 1 o 0.2644 0.2564 180.00 1.00819 + 4 1 1 24 1 o 0.1285 0.1254 0.00 0.97979 + 3 3 0 12 1 o 17.1901 16.7745 0.00 0.97979 + 3 3 1 24 1 o 0.8821 0.8326 180.00 0.95365 + 4 2 0 24 1 o 1.8638 1.9019 0.00 0.92951 + 4 2 1 48 1 o 3.1402 3.1518 0.00 0.90711 + 3 3 2 24 1 o 3.1932 3.1375 0.00 0.88625 + 4 2 2 24 1 o 0.8526 0.8238 180.00 0.84852 + 4 3 0 24 1 o 3.6488 3.6601 180.00 0.83138 + 5 0 0 6 1 o 0.2675 0.2683 180.00 0.83138 + +# The following lines are used to test the character set of files sent by +# network email or other means. They are not part of the CIF data set. +# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 +# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_prof.cif b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_prof.cif index b0ff1d066..a0273bf7b 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_prof.cif +++ b/docs/docs/verification/fullprof/pd-neut-cwl_tch-fcj_lab6/ECH0030684_LaB6_1p622A_prof.cif @@ -2,10 +2,10 @@ #============================================== # Powder diffraction pattern number 1 #============================================== -# Date: 08/06/2026 Time: 14:22:23.253 +# Date: 09/06/2026 Time: 12:42:02.120 data_ECH0030684_LaB6_1p622A -_audit_creation_date 08/06/2026 +_audit_creation_date 09/06/2026 _audit_creation_method "FullProf Suite" _pd_block_id ECH0030684_LaB6_1p622A @@ -101,28 +101,28 @@ _pd_spec_shape ? # options are 'cylinder' _diffrn_radiation_probe neutrons -_diffrn_radiation_wavelength 1.6239 +_diffrn_radiation_wavelength 1.6225 # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard -_pd_proc_ls_prof_R_factor 7.8003 -_pd_proc_ls_prof_wR_factor 10.5375 -_pd_proc_ls_prof_wR_expected 2.7496 +_pd_proc_ls_prof_R_factor 6.1322 +_pd_proc_ls_prof_wR_factor 8.1951 +_pd_proc_ls_prof_wR_expected 2.7567 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above -_pd_proc_ls_prof_cR_factor 15.5390 -_pd_proc_ls_prof_cwR_factor 17.9352 -_pd_proc_ls_prof_cwR_expected 4.6798 +_pd_proc_ls_prof_cR_factor 12.1762 +_pd_proc_ls_prof_cwR_factor 13.9407 +_pd_proc_ls_prof_cwR_expected 4.6895 # The following items are not in the CIF standard, but are defined above -_pd_proc_ls_prof_chi2 14.6875 -_pd_proc_ls_prof_echi2 14.9925 +_pd_proc_ls_prof_chi2 8.8371 +_pd_proc_ls_prof_echi2 9.0626 _pd_proc_ls_background_function ; FullProf Background function number @@ -143,8 +143,8 @@ _pd_calc_method " Rietveld Refinement" _pd_meas_2theta_range_min 4.164220 _pd_meas_2theta_range_max 163.756378 _pd_meas_2theta_range_inc 0.049998 -_pd_proc_2theta_range_min 4.619234 -_pd_proc_2theta_range_max 164.211395 +_pd_proc_2theta_range_min 4.375320 +_pd_proc_2theta_range_max 163.967484 _pd_proc_2theta_range_inc 0.049998 loop_ @@ -154,3083 +154,3083 @@ _pd_proc_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc - 118 10.4750 781(29) 758.4487 758.4487 - 119 10.5249 839(30) 758.7958 758.7958 - 120 10.5800 805(31) 759.1775 759.1775 - 121 10.6301 737(30) 759.5234 759.5234 - 122 10.6802 815(31) 759.8678 759.8678 - 123 10.7303 794(31) 760.2112 760.2112 - 124 10.7802 818(31) 760.5523 760.5523 - 125 10.8302 771(30) 760.8925 760.8925 - 126 10.8803 804(31) 761.2319 761.2319 - 127 10.9303 727(29) 761.5700 761.5700 - 128 10.9803 752(30) 761.9069 761.9069 - 129 11.0302 764(30) 762.2413 762.2413 - 130 11.0802 802(31) 762.5757 762.5757 - 131 11.1303 753(30) 762.9091 762.9091 - 132 11.1802 794(31) 763.2402 763.2402 - 133 11.2302 777(30) 763.5709 763.5709 - 134 11.2801 791(31) 763.9000 763.9000 - 135 11.3301 789(31) 764.2277 764.2277 - 136 11.3800 785(31) 764.5542 764.5542 - 137 11.4299 775(30) 764.8798 764.8798 - 138 11.4800 754(30) 765.2047 765.2047 - 139 11.5299 787(31) 765.5278 765.5278 - 140 11.5799 813(31) 765.8498 765.8498 - 141 11.6297 714(29) 766.1694 766.1694 - 142 11.6797 731(30) 766.4899 766.4899 - 143 11.7298 726(29) 766.8089 766.8089 - 144 11.7797 779(31) 767.1258 767.1258 - 145 11.8294 762(28) 767.4406 767.4406 - 146 11.8795 760(29) 767.7565 767.7565 - 147 11.9296 803(29) 768.0708 768.0708 - 148 11.9797 756(29) 768.3843 768.3843 - 149 12.0297 768(29) 768.6957 768.6957 - 150 12.0796 790(29) 769.0061 769.0061 - 151 12.1297 734(28) 769.3158 769.3158 - 152 12.1797 784(29) 769.6243 769.6243 - 153 12.2298 725(28) 769.9315 769.9315 - 154 12.2796 779(29) 770.2365 770.2365 - 155 12.3296 753(28) 770.5413 770.5413 - 156 12.3797 734(28) 770.8455 770.8455 - 157 12.4296 747(28) 771.1472 771.1472 - 158 12.4796 766(29) 771.4485 771.4485 - 159 12.5296 751(28) 771.7483 771.7483 - 160 12.5795 780(29) 772.0470 772.0470 - 161 12.6294 762(29) 772.3444 772.3444 - 162 12.6794 726(28) 772.6407 772.6407 - 163 12.7294 807(29) 772.9366 772.9366 - 164 12.7794 746(29) 773.2308 773.2308 - 165 12.8293 788(29) 773.5238 773.5238 - 166 12.8791 726(28) 773.8146 773.8146 - 167 12.9292 762(28) 774.1061 774.1061 - 168 12.9792 769(29) 774.3964 774.3964 - 169 13.0291 786(29) 774.6846 774.6846 - 170 13.0685 764(27) 774.9111 774.9111 - 171 13.1186 727(27) 775.1984 775.1984 - 172 13.1687 747(27) 775.4845 775.4845 - 173 13.2188 786(28) 775.7697 775.7697 - 174 13.2687 766(28) 776.0529 776.0529 - 175 13.3187 777(28) 776.3349 776.3349 - 176 13.3687 737(27) 776.6165 776.6165 - 177 13.4188 728(27) 776.8969 776.8969 - 178 13.4688 757(27) 777.1760 777.1760 - 179 13.5187 782(28) 777.4531 777.4531 - 180 13.5687 764(27) 777.7300 777.7300 - 181 13.6188 733(27) 778.0061 778.0061 - 182 13.6687 746(27) 778.2800 778.2800 - 183 13.7187 760(27) 778.5536 778.5536 - 184 13.7686 784(28) 778.8257 778.8257 - 185 13.8186 741(27) 779.0967 779.0967 - 186 13.8685 734(27) 780.4269 779.3665 - 187 13.9184 775(28) 780.7079 779.6353 - 188 13.9685 759(27) 780.9886 779.9036 - 189 14.0184 754(27) 781.2679 780.1703 - 190 14.0684 701(26) 781.5464 780.4359 - 191 14.1181 778(28) 781.8229 780.6994 - 192 14.1682 740(27) 782.1004 780.9636 - 193 14.2183 722(27) 782.3769 781.2266 - 194 14.2682 779(28) 782.6517 781.4876 - 195 14.3229 740(28) 782.9521 781.7727 - 196 14.3730 739(28) 783.2263 782.0326 - 197 14.4231 785(29) 783.4995 782.2912 - 198 14.4732 756(28) 783.7722 782.5490 - 199 14.5232 733(28) 784.0430 782.8047 - 200 14.5731 725(28) 784.3133 783.0596 - 201 14.6232 755(28) 784.5833 783.3140 - 202 14.6732 765(28) 784.8524 783.5671 - 203 14.7233 801(29) 785.1208 783.8192 - 204 14.7731 805(29) 785.3874 784.0692 - 205 14.8231 756(28) 785.6542 784.3192 - 206 14.8732 766(28) 785.9205 784.5682 - 207 14.9231 781(29) 786.1851 784.8153 - 208 14.9731 741(28) 786.4498 785.0620 - 209 15.0231 730(28) 786.7134 785.3074 - 210 15.0730 750(28) 786.9761 785.5515 - 211 15.1229 760(28) 787.2382 785.7947 - 212 15.1729 759(28) 787.4998 786.0369 - 213 15.2229 777(29) 787.7613 786.2786 - 214 15.2729 741(28) 788.0215 786.5187 - 215 15.3228 738(28) 788.2812 786.7578 - 216 15.3726 765(28) 788.5393 786.9950 - 217 15.4227 765(28) 788.7986 787.2328 - 218 15.4727 797(29) 789.0571 787.4694 - 219 15.5226 744(28) 789.3141 787.7041 - 220 15.5790 724(27) 789.6038 787.9680 - 221 15.6291 751(27) 789.8608 788.2015 - 222 15.6791 796(28) 790.1171 788.4340 - 223 15.7292 748(27) 790.3730 788.6654 - 224 15.7792 746(27) 790.6279 788.8953 - 225 15.8292 743(27) 790.8822 789.1241 - 226 15.8792 773(27) 791.1365 789.3524 - 227 15.9293 766(27) 791.3904 789.5796 - 228 15.9793 700(26) 791.6439 789.8058 - 229 16.0292 732(27) 791.8960 790.0302 - 230 16.0792 769(27) 792.1486 790.2543 - 231 16.1293 699(26) 792.4012 790.4777 - 232 16.1791 770(27) 792.6523 790.6990 - 233 16.2292 743(27) 792.9040 790.9201 - 234 16.2791 719(26) 793.1550 791.1399 - 235 16.3290 708(26) 793.4057 791.3586 - 236 16.3790 720(26) 793.6561 791.5763 - 237 16.4289 775(27) 793.9064 791.7931 - 238 16.4790 733(27) 794.1570 792.0093 - 239 16.5289 724(26) 794.4072 792.2242 - 240 16.5789 763(27) 794.6571 792.4381 - 241 16.6286 755(27) 794.9061 792.6503 - 242 16.6787 747(27) 795.1564 792.8627 - 243 16.7288 736(27) 795.4068 793.0741 - 244 16.7787 752(27) 795.6564 793.2839 - 245 16.8131 796(29) 795.8284 793.4279 - 246 16.8632 750(28) 796.0790 793.6368 - 247 16.9132 784(28) 796.3297 793.8447 - 248 16.9633 785(28) 796.5807 794.0518 - 249 17.0133 787(28) 796.8312 794.2571 - 250 17.0633 742(28) 797.0819 794.4617 - 251 17.1133 750(28) 797.3334 794.6656 - 252 17.1634 728(28) 797.5851 794.8685 - 253 17.2134 761(28) 797.8373 795.0705 - 254 17.2633 733(27) 798.0889 795.2707 - 255 17.3133 713(27) 798.3420 795.4707 - 256 17.3634 761(28) 798.5958 795.6699 - 257 17.4132 704(27) 798.8492 795.8674 - 258 17.4632 727(27) 799.1040 796.0645 - 259 17.5132 770(28) 799.3593 796.2604 - 260 17.5631 762(28) 799.6151 796.4552 - 261 17.6131 783(28) 799.8719 796.6492 - 262 17.6630 803(29) 800.1299 796.8423 - 263 17.7130 688(26) 800.3892 797.0347 - 264 17.7630 773(28) 800.6493 797.2260 - 265 17.8130 786(28) 800.9105 797.4162 - 266 17.8627 792(29) 801.1721 797.6049 - 267 17.9128 805(29) 801.4366 797.7937 - 268 17.9629 740(28) 801.7025 797.9816 - 269 18.0128 787(28) 801.9693 798.1680 - 270 18.0500 771(28) 802.1692 798.3063 - 271 18.1001 774(28) 802.4400 798.4917 - 272 18.1501 763(28) 802.7127 798.6762 - 273 18.2002 780(28) 802.9875 798.8599 - 274 18.2502 821(29) 803.2638 799.0421 - 275 18.3002 790(28) 803.5424 799.2234 - 276 18.3502 792(28) 803.8241 799.4042 - 277 18.4003 765(28) 804.1083 799.5839 - 278 18.4503 779(28) 804.3953 799.7628 - 279 18.5001 769(28) 804.6841 799.9400 - 280 18.5502 735(27) 804.9772 800.1169 - 281 18.6002 785(28) 805.2741 800.2933 - 282 18.6501 716(27) 805.5732 800.4678 - 283 18.7001 734(27) 805.8771 800.6421 - 284 18.7501 785(28) 806.1848 800.8152 - 285 18.8000 724(27) 806.4966 800.9874 - 286 18.8499 753(27) 806.8130 801.1587 - 287 18.8999 757(28) 807.1345 801.3292 - 288 18.9499 734(27) 807.4617 801.4990 - 289 18.9999 770(28) 807.7940 801.6677 - 290 19.0498 751(27) 808.1320 801.8353 - 291 19.0996 808(29) 808.4753 802.0017 - 292 19.1497 773(28) 808.8274 802.1682 - 293 19.1998 797(28) 809.1864 802.3336 - 294 19.2497 763(28) 809.5519 802.4977 - 295 19.2948 752(29) 809.8896 802.6454 - 296 19.3449 695(28) 810.2726 802.8084 - 297 19.3950 760(28) 810.6646 802.9705 - 298 19.4451 829(30) 811.0667 803.1318 - 299 19.4950 786(29) 811.4782 803.2918 - 300 19.5450 798(29) 811.9009 803.4509 - 301 19.5951 738(28) 812.3365 803.6095 - 302 19.6451 794(29) 812.7849 803.7672 - 303 19.6951 756(28) 813.2471 803.9240 - 304 19.7450 723(28) 813.7224 804.0793 - 305 19.7950 744(28) 814.2150 804.2343 - 306 19.8451 783(29) 814.7254 804.3885 - 307 19.8950 776(29) 815.2520 804.5414 - 308 19.9450 775(29) 815.7999 804.6939 - 309 19.9949 774(29) 816.3683 804.8452 - 310 20.0449 725(28) 816.9595 804.9957 - 311 20.0948 792(29) 817.5752 805.1453 - 312 20.1447 830(30) 818.2180 805.2941 - 313 20.1948 803(29) 818.8911 805.4423 - 314 20.2447 757(29) 819.5944 805.5895 - 315 20.2947 803(29) 820.3317 805.7358 - 316 20.3445 834(30) 821.1033 805.8807 - 317 20.3945 828(30) 821.9200 806.0257 - 318 20.4446 790(29) 822.7806 806.1698 - 319 20.4945 775(29) 823.6865 806.3126 - 320 20.5607 857(32) 824.9698 806.5009 - 321 20.6108 853(32) 826.0098 806.6423 - 322 20.6609 894(33) 827.1146 806.7828 - 323 20.7110 887(33) 828.2925 806.9226 - 324 20.7609 918(34) 829.5460 807.0612 - 325 20.8109 915(33) 830.8873 807.1989 - 326 20.8609 930(34) 832.3290 807.3361 - 327 20.9110 1064(36) 833.8788 807.4725 - 328 20.9610 1105(37) 835.5504 807.6080 - 329 21.0109 1063(36) 837.3530 807.7422 - 330 21.0609 1065(36) 839.3185 807.8760 - 331 21.1110 1082(36) 841.4705 808.0092 - 332 21.1609 1179(38) 843.8350 808.1411 - 333 21.2109 1180(38) 846.4830 808.2725 - 334 21.2608 1255(39) 849.4960 808.4028 - 335 21.3108 1263(40) 853.0195 808.5324 - 336 21.3607 1319(40) 857.2953 808.6612 - 337 21.4106 1471(43) 862.7213 808.7892 - 338 21.4607 1491(43) 869.9505 808.9167 - 339 21.5106 1629(46) 879.9813 809.0432 - 340 21.5606 1748(47) 894.3855 809.1688 - 341 21.6104 1804(48) 915.4344 809.2932 - 342 21.6604 1937(50) 946.7844 809.4175 - 343 21.7105 2071(52) 993.1213 809.5411 - 344 21.7604 2026(51) 1060.6445 809.6635 - 345 21.8210 2450(55) 1183.3000 809.8109 - 346 21.8711 2599(57) 1330.6652 809.9321 - 347 21.9212 2836(60) 1532.3672 810.0524 - 348 21.9713 3004(62) 1801.4143 810.1718 - 349 22.0212 3211(64) 2148.9709 810.2903 - 350 22.0712 3369(66) 2586.0833 810.4079 - 351 22.1212 3810(70) 3119.7612 810.5250 - 352 22.1713 4183(74) 3748.8206 810.6414 - 353 22.2213 4466(77) 4464.9136 810.7569 - 354 22.2712 4631(78) 5246.9219 810.8712 - 355 22.3212 5280(85) 6072.2725 810.9850 - 356 22.3713 5829(90) 6901.6328 811.0984 - 357 22.4212 6574(97) 7685.7671 811.2105 - 358 22.4712 7110(102) 8380.6885 811.3221 - 359 22.5211 7852(110) 8934.2871 811.4329 - 360 22.5711 8052(112) 9304.0312 811.5427 - 361 22.6210 7989(112) 9458.9258 811.6519 - 362 22.6709 7960(111) 9385.1387 811.7604 - 363 22.7210 7849(110) 9088.4229 811.8684 - 364 22.7709 7411(106) 8595.4531 811.9753 - 365 22.8209 7183(104) 7946.1089 812.0815 - 366 22.8706 6769(100) 7190.5820 812.1866 - 367 22.9207 6176(94) 6370.8721 812.2916 - 368 22.9708 5645(89) 5539.1846 812.3958 - 369 23.0207 4898(82) 4738.5083 812.4990 - 370 23.0670 4226(77) 4048.7280 812.5940 - 371 23.1171 3632(71) 3380.0149 812.6960 - 372 23.1672 3039(64) 2805.0024 812.7974 - 373 23.2173 2752(60) 2326.4258 812.8981 - 374 23.2672 2331(55) 1941.9823 812.9977 - 375 23.3172 2049(51) 1641.4492 813.0966 - 376 23.3672 1742(47) 1412.8530 813.1949 - 377 23.4173 1452(42) 1244.1230 813.2925 - 378 23.4673 1216(38) 1122.6694 813.3893 - 379 23.5172 1052(36) 1037.5000 813.4852 - 380 23.5672 967(34) 978.5336 813.5805 - 381 23.6173 968(34) 938.4167 813.6753 - 382 23.6671 949(34) 911.5017 813.7689 - 383 23.7172 920(33) 893.3044 813.8621 - 384 23.7671 885(32) 880.9161 813.9545 - 385 23.8171 889(32) 873.3047 814.0462 - 386 23.8670 894(32) 867.0582 814.1370 - 387 23.9169 864(32) 862.3320 814.2272 - 388 23.9670 848(32) 858.5842 814.3170 - 389 24.0169 856(32) 855.4968 814.4059 - 390 24.0669 857(32) 852.8620 814.4940 - 391 24.1166 800(31) 850.5651 814.5811 - 392 24.1667 809(31) 848.5092 814.6680 - 393 24.2168 869(32) 846.6614 814.7542 - 394 24.2667 866(32) 844.9926 814.8394 - 395 24.3164 931(37) 843.4794 814.9236 - 396 24.3665 888(36) 842.0858 815.0079 - 397 24.4165 886(36) 840.8103 815.0912 - 398 24.4667 916(37) 839.6390 815.1740 - 399 24.5166 953(37) 838.5657 815.2558 - 400 24.5666 902(36) 837.5771 815.3370 - 401 24.6166 832(35) 836.6639 815.4177 - 402 24.6667 881(36) 835.8210 815.4976 - 403 24.7167 909(36) 835.0420 815.5769 - 404 24.7666 891(36) 834.3235 815.6552 - 405 24.8166 824(34) 833.6558 815.7330 - 406 24.8667 873(36) 833.0358 815.8103 - 407 24.9165 869(36) 832.4626 815.8866 - 408 24.9666 844(35) 831.9288 815.9624 - 409 25.0165 870(36) 831.4331 816.0375 - 410 25.0664 842(35) 830.9722 816.1118 - 411 25.1164 871(35) 830.5433 816.1854 - 412 25.1663 808(34) 830.1437 816.2585 - 413 25.2164 787(34) 829.7707 816.3309 - 414 25.2663 799(34) 829.4238 816.4028 - 415 25.3163 788(34) 829.1005 816.4738 - 416 25.3660 789(34) 828.7999 816.5438 - 417 25.4161 834(35) 828.5181 816.6138 - 418 25.4662 800(34) 828.2554 816.6830 - 419 25.5161 823(35) 828.0111 816.7513 - 420 25.5705 801(33) 827.7638 816.8251 - 421 25.6206 786(33) 827.5522 816.8923 - 422 25.6706 793(33) 827.3553 816.9590 - 423 25.7207 819(34) 827.1719 817.0249 - 424 25.7707 797(33) 827.0018 817.0900 - 425 25.8207 780(33) 826.8436 817.1545 - 426 25.8707 821(34) 826.6964 817.2184 - 427 25.9208 782(33) 826.5601 817.2817 - 428 25.9708 812(34) 826.4338 817.3444 - 429 26.0207 822(34) 826.3174 817.4062 - 430 26.0707 848(34) 826.2096 817.4675 - 431 26.1208 844(34) 826.1103 817.5283 - 432 26.1706 803(33) 826.0194 817.5882 - 433 26.2207 745(32) 825.9360 817.6476 - 434 26.2706 776(33) 825.8600 817.7064 - 435 26.3205 811(33) 825.7910 817.7644 - 436 26.3705 815(33) 825.7287 817.8219 - 437 26.4204 748(32) 825.6726 817.8787 - 438 26.4705 769(33) 825.6226 817.9351 - 439 26.5204 738(32) 825.5784 817.9907 - 440 26.5704 816(33) 825.5399 818.0457 - 441 26.6201 744(32) 825.5068 818.0999 - 442 26.6702 724(31) 825.4787 818.1537 - 443 26.7203 794(33) 825.4556 818.2069 - 444 26.7702 830(34) 825.4374 818.2594 - 445 26.8326 804(29) 825.4213 818.3242 - 446 26.8827 766(28) 825.4133 818.3755 - 447 26.9328 816(29) 825.4099 818.4261 - 448 26.9829 823(29) 825.4105 818.4761 - 449 27.0328 823(29) 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826.8206 819.5717 - 475 28.3386 850(33) 826.9321 819.6057 - 476 28.3887 813(32) 827.0491 819.6392 - 477 28.4387 779(31) 827.1718 819.6723 - 478 28.4887 815(32) 827.3002 819.7048 - 479 28.5386 825(32) 827.4341 819.7366 - 480 28.5886 855(33) 827.5748 819.7679 - 481 28.6387 861(33) 827.7222 819.7987 - 482 28.6886 807(32) 827.8759 819.8289 - 483 28.7386 831(32) 828.0374 819.8586 - 484 28.7885 874(33) 828.2061 819.8876 - 485 28.8385 886(33) 828.3829 819.9162 - 486 28.8884 843(32) 828.5680 819.9442 - 487 28.9383 865(33) 828.7621 819.9716 - 488 28.9884 826(32) 828.9662 819.9987 - 489 29.0384 880(33) 829.1797 820.0250 - 490 29.0883 877(33) 829.4037 820.0507 - 491 29.1381 839(32) 829.6383 820.0760 - 492 29.1881 835(32) 829.8862 820.1008 - 493 29.2382 852(32) 830.1467 820.1251 - 494 29.2881 850(32) 830.4199 820.1487 - 495 29.3207 893(36) 830.6064 820.1640 - 496 29.3709 852(35) 830.9052 820.1869 - 497 29.4209 863(35) 831.2200 820.2092 - 498 29.4710 800(33) 831.5522 820.2311 - 499 29.5210 921(36) 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1064 57.7634 2165(48) 2283.0483 789.0681 - 1065 57.8133 1948(46) 1921.1075 788.9973 - 1066 57.8631 1600(41) 1624.1536 788.9269 - 1067 57.9131 1356(38) 1388.8154 788.8563 - 1068 57.9632 1244(36) 1211.2365 788.7857 - 1069 58.0131 1110(34) 1082.6243 788.7155 - 1070 58.0747 960(31) 975.8055 788.6290 - 1071 58.1248 848(29) 919.8835 788.5589 - 1072 58.1749 805(28) 883.1447 788.4888 - 1073 58.2250 829(28) 859.3719 788.4189 - 1074 58.2749 778(28) 844.1043 788.3493 - 1075 58.3249 800(28) 834.1353 788.2798 - 1076 58.3750 812(28) 827.4136 788.2103 - 1077 58.4250 766(27) 822.6687 788.1409 - 1078 58.4750 790(28) 819.1155 788.0717 - 1079 58.5249 781(28) 816.3068 788.0028 - 1080 58.5749 804(28) 813.9634 787.9339 - 1081 58.6250 776(27) 811.9445 787.8651 - 1082 58.6749 790(28) 810.1745 787.7964 - 1083 58.7249 796(28) 808.5887 787.7280 - 1084 58.7748 825(28) 807.1611 787.6596 - 1085 58.8248 826(28) 805.8660 787.5915 - 1086 58.8747 797(28) 804.6856 787.5234 - 1087 58.9246 835(28) 803.6046 787.4555 - 1088 58.9747 793(28) 802.6104 787.3876 - 1089 59.0246 853(29) 801.6963 787.3199 - 1090 59.0746 825(28) 800.8525 787.2524 - 1091 59.1244 817(28) 800.0739 787.1853 - 1092 59.1744 797(28) 799.3461 787.1179 - 1093 59.2245 827(28) 798.6693 787.0507 - 1094 59.2744 820(28) 798.0400 786.9837 - 1095 59.3232 783(28) 797.4639 786.9184 - 1096 59.3733 778(28) 796.9095 786.8514 - 1097 59.4234 800(28) 796.3896 786.7847 - 1098 59.4735 844(29) 795.9003 786.7181 - 1099 59.5235 807(28) 795.4404 786.6519 - 1100 59.5734 827(28) 795.0060 786.5857 - 1101 59.6235 781(28) 794.5943 786.5196 - 1102 59.6735 817(28) 794.2044 786.4537 - 1103 59.7236 817(28) 793.2435 786.3878 - 1104 59.7734 786(28) 792.9005 786.3224 - 1105 59.8234 746(27) 792.5730 786.2569 - 1106 59.8735 839(29) 792.2605 786.1915 - 1107 59.9234 799(28) 791.9636 786.1265 - 1108 59.9734 766(27) 791.6789 786.0614 - 1109 60.0234 811(28) 791.4070 785.9966 - 1110 60.0733 825(28) 791.1463 785.9319 - 1111 60.1232 789(28) 790.8962 785.8674 - 1112 60.1732 765(27) 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780.3998 - 1210 65.0344 715(29) 780.3529 780.3528 - 1211 65.0843 766(30) 780.3063 780.3062 - 1212 65.1343 788(30) 787.4801 780.2597 - 1213 65.1843 796(30) 787.5403 780.2133 - 1214 65.2343 811(31) 787.6030 780.1671 - 1215 65.2842 737(29) 787.6683 780.1213 - 1216 65.3340 765(29) 787.7361 780.0757 - 1217 65.3841 795(30) 787.8070 780.0301 - 1218 65.4341 772(30) 787.8809 779.9847 - 1219 65.4840 791(30) 787.9575 779.9397 - 1220 65.5297 721(28) 788.0303 779.8987 - 1221 65.5798 747(28) 788.1132 779.8539 - 1222 65.6299 721(27) 788.1991 779.8093 - 1223 65.6800 726(28) 788.2886 779.7651 - 1224 65.7299 733(28) 788.3810 779.7209 - 1225 65.7799 743(28) 788.4772 779.6771 - 1226 65.8300 722(28) 788.5771 779.6335 - 1227 65.8800 695(27) 788.6807 779.5900 - 1228 65.9300 743(28) 788.7882 779.5468 - 1229 65.9799 698(27) 788.8993 779.5038 - 1230 66.0299 741(28) 789.0149 779.4611 - 1231 66.0800 702(27) 789.1348 779.4184 - 1232 66.1299 719(28) 789.2587 779.3762 - 1233 66.1799 750(28) 789.3875 779.3340 - 1234 66.2299 727(28) 789.5207 779.2922 - 1235 66.2798 729(28) 789.6587 779.2505 - 1236 66.3297 744(28) 789.8016 779.2091 - 1237 66.3797 720(28) 789.9500 779.1679 - 1238 66.4297 733(28) 790.1038 779.1268 - 1239 66.4797 682(27) 790.2631 779.0860 - 1240 66.5296 733(28) 790.4280 779.0453 - 1241 66.5794 720(27) 790.5985 779.0052 - 1242 66.6295 759(28) 790.7764 778.9650 - 1243 66.6795 696(27) 790.9610 778.9250 - 1244 66.7294 727(28) 791.1520 778.8853 - 1245 66.7876 708(27) 791.3842 778.8394 - 1246 66.8377 732(28) 791.5927 778.8000 - 1247 66.8878 734(28) 791.8094 778.7610 - 1248 66.9379 707(27) 792.0345 778.7220 - 1249 66.9878 690(27) 792.2682 778.6836 - 1250 67.0378 735(28) 792.5105 778.6452 - 1251 67.0879 727(28) 792.7622 778.6070 - 1252 67.1379 789(29) 793.0225 778.5691 - 1253 67.1879 778(29) 793.2912 778.5314 - 1254 67.2378 725(28) 793.5674 778.4941 - 1255 67.2878 739(28) 793.8527 778.4568 - 1256 67.3379 787(29) 794.1470 778.4198 - 1257 67.3878 753(28) 794.4489 778.3831 - 1258 67.4378 803(29) 794.7617 778.3465 - 1259 67.4877 769(28) 795.0848 778.3102 - 1260 67.5377 876(30) 795.4199 778.2742 - 1261 67.5876 866(30) 795.7681 778.2384 - 1262 67.6376 839(30) 796.1302 778.2028 - 1263 67.6876 836(30) 796.5083 778.1674 - 1264 67.7375 857(30) 796.9014 778.1322 - 1265 67.7875 805(29) 797.3112 778.0973 - 1266 67.8373 861(30) 797.7365 778.0628 - 1267 67.8873 839(30) 798.1823 778.0282 - 1268 67.9374 812(29) 798.6467 777.9938 - 1269 67.9873 842(30) 799.1291 777.9600 - 1270 68.0510 784(30) 799.7748 777.9169 - 1271 68.1012 799(30) 800.3064 777.8834 - 1272 68.1512 728(29) 800.8604 777.8501 - 1273 68.2013 813(31) 801.4384 777.8170 - 1274 68.2513 775(30) 802.0394 777.7842 - 1275 68.3012 743(29) 802.6666 777.7516 - 1276 68.3513 750(29) 803.3226 777.7194 - 1277 68.4013 761(30) 804.0076 777.6873 - 1278 68.4514 762(30) 804.7233 777.6553 - 1279 68.5012 779(30) 805.4684 777.6238 - 1280 68.5513 760(30) 806.2503 777.5924 - 1281 68.6013 739(29) 807.0696 777.5613 - 1282 68.6512 761(30) 807.9240 777.5304 - 1283 68.7012 740(29) 808.8215 777.4998 - 1284 68.7512 752(30) 809.7610 777.4694 - 1285 68.8011 729(29) 810.7459 777.4392 - 1286 68.8510 751(29) 811.7795 777.4093 - 1287 68.9010 735(29) 812.8652 777.3796 - 1288 68.9510 758(30) 814.0084 777.3501 - 1289 69.0010 657(27) 815.2096 777.3209 - 1290 69.0509 746(29) 816.4723 777.2920 - 1291 69.1007 712(29) 817.7980 777.2634 - 1292 69.1508 719(29) 819.2039 777.2348 - 1293 69.2008 697(28) 820.6865 777.2065 - 1294 69.2507 716(29) 822.2474 777.1785 - 1295 69.3190 707(28) 824.5280 777.1406 - 1296 69.3691 657(27) 826.3171 777.1131 - 1297 69.4192 664(27) 828.2109 777.0859 - 1298 69.4693 700(28) 830.2208 777.0588 - 1299 69.5193 690(28) 832.3474 777.0321 - 1300 69.5692 702(28) 834.6092 777.0057 - 1301 69.6193 669(28) 837.0186 776.9794 - 1302 69.6693 736(29) 839.5851 776.9534 - 1303 69.7194 678(28) 842.3209 776.9277 - 1304 69.7692 724(29) 845.2333 776.9022 - 1305 69.8192 699(28) 848.3573 776.8770 - 1306 69.8693 688(28) 855.9245 776.8519 - 1307 69.9192 720(29) 859.5668 776.8272 - 1308 69.9692 685(28) 863.4878 776.8027 - 1309 70.0192 732(29) 867.6956 776.7784 - 1310 70.0691 686(28) 872.2255 776.7545 - 1311 70.1190 707(28) 877.1108 776.7307 - 1312 70.1690 754(29) 882.3965 776.7072 - 1313 70.2190 719(29) 888.1322 776.6838 - 1314 70.2690 679(28) 894.3471 776.6608 - 1315 70.3189 737(29) 901.1058 776.6381 - 1316 70.3687 725(29) 908.4495 776.6157 - 1317 70.4188 768(30) 916.5283 776.5933 - 1318 70.4688 750(29) 925.3762 776.5713 - 1319 70.5187 800(30) 935.0713 776.5496 - 1320 70.5528 830(29) 942.2563 776.5349 - 1321 70.6029 876(30) 953.7490 776.5134 - 1322 70.6530 923(31) 966.4858 776.4923 - 1323 70.7031 929(31) 980.6722 776.4714 - 1324 70.7531 1054(33) 996.5051 776.4509 - 1325 70.8030 1002(32) 1014.3518 776.4305 - 1326 70.8531 1084(33) 1034.7446 776.4104 - 1327 70.9031 1126(34) 1058.4260 776.3905 - 1328 70.9532 1205(35) 1086.7544 776.3709 - 1329 71.0030 1324(37) 1122.0472 776.3516 - 1330 71.0530 1360(38) 1169.0066 776.3326 - 1331 71.1031 1384(38) 1235.6250 776.3137 - 1332 71.1530 1489(39) 1335.2864 776.2952 - 1333 71.2030 1593(41) 1491.5337 776.2768 - 1334 71.2530 1703(43) 1739.7819 776.2587 - 1335 71.3029 1950(46) 2133.5610 776.2410 - 1336 71.3528 2244(50) 2745.7112 776.2234 - 1337 71.4028 2741(56) 3670.9189 776.2061 - 1338 71.4528 3668(67) 5021.2246 776.1891 - 1339 71.5028 5264(84) 6902.8350 776.1724 - 1340 71.5527 7505(106) 9409.9883 776.1558 - 1341 71.6025 11056(134) 12574.0605 776.1396 - 1342 71.6526 15992(171) 16400.3809 776.1235 - 1343 71.7026 22022(213) 20731.9355 776.1077 - 1344 71.7525 28025(255) 25310.2559 776.0923 - 1345 71.7836 36873(285) 28143.0840 776.0828 - 1346 71.8337 39953(305) 32373.3047 776.0677 - 1347 71.8838 41578(315) 35787.5977 776.0528 - 1348 71.9339 41902(316) 37954.7500 776.0382 - 1349 71.9839 41165(311) 38557.4727 776.0239 - 1350 72.0338 39283(299) 37511.4688 776.0099 - 1351 72.0839 36679(283) 34969.6445 775.9961 - 1352 72.1339 32951(260) 31292.3848 775.9825 - 1353 72.1840 27842(227) 26926.3438 775.9693 - 1354 72.2338 22508(194) 22338.7715 775.9563 - 1355 72.2838 17174(160) 17884.1426 775.9435 - 1356 72.3339 13096(134) 13858.5859 775.9310 - 1357 72.3838 10457(116) 10454.4482 775.9188 - 1358 72.4338 8174(100) 7710.5298 775.9069 - 1359 72.4838 6213(84) 5618.7007 775.8952 - 1360 72.5337 4586(70) 4096.8169 775.8839 - 1361 72.5836 3307(58) 3036.2544 775.8727 - 1362 72.6336 2403(48) 2325.1675 775.8617 - 1363 72.6836 1908(42) 1863.5283 775.8511 - 1364 72.7336 1557(38) 1571.5898 775.8407 - 1365 72.7835 1441(36) 1388.5979 775.8306 - 1366 72.8333 1326(35) 1272.9952 775.8208 - 1367 72.8834 1215(33) 1196.9724 775.8111 - 1368 72.9334 1113(32) 1144.6842 775.8019 - 1369 72.9833 1069(31) 1106.4177 775.7928 - 1370 73.0496 991(31) 1067.9745 775.7812 - 1371 73.0997 1095(32) 1044.6938 775.7727 - 1372 73.1498 1056(32) 1024.7688 775.7645 - 1373 73.1999 1022(31) 1007.3733 775.7565 - 1374 73.2498 1033(31) 992.0771 775.7490 - 1375 73.2998 1008(31) 978.4880 775.7416 - 1376 73.3499 971(31) 966.3450 775.7343 - 1377 73.3999 993(31) 955.4874 775.7275 - 1378 73.4500 933(30) 945.7494 775.7209 - 1379 73.4998 1002(31) 937.0272 775.7147 - 1380 73.5498 1069(32) 929.1530 775.7086 - 1381 73.5999 993(31) 922.0518 775.7028 - 1382 73.6498 1015(31) 915.6782 775.6973 - 1383 73.6998 1002(31) 909.9145 775.6921 - 1384 73.7498 1113(33) 904.7273 775.6871 - 1385 73.7997 1072(32) 900.0602 775.6824 - 1386 73.8496 1037(31) 895.8658 775.6780 - 1387 73.8996 1046(32) 892.1038 775.6738 - 1388 73.9496 1102(32) 888.7382 775.6699 - 1389 73.9996 1060(32) 885.7530 775.6663 - 1390 74.0495 1075(32) 883.1193 775.6629 - 1391 74.0993 1049(32) 880.8215 775.6598 - 1392 74.1494 1075(32) 878.8225 775.6570 - 1393 74.1994 1046(32) 877.1251 775.6544 - 1394 74.2493 1031(31) 875.7213 775.6522 - 1395 74.2892 955(31) 874.8000 775.6506 - 1396 74.3393 1029(32) 873.8906 775.6487 - 1397 74.3894 915(30) 873.2545 775.6472 - 1398 74.4395 930(31) 872.8890 775.6459 - 1399 74.4894 1001(32) 872.7959 775.6450 - 1400 74.5394 907(30) 873.1448 775.6442 - 1401 74.5895 925(31) 873.6113 775.6438 - 1402 74.6395 921(30) 874.3682 775.6436 - 1403 74.6895 891(30) 875.4287 775.6437 - 1404 74.7394 932(31) 876.8024 775.6440 - 1405 74.7894 927(31) 878.5169 775.6448 - 1406 74.8395 897(30) 880.5961 775.6457 - 1407 74.8894 878(30) 883.0533 775.6469 - 1408 74.9394 916(30) 885.9398 775.6483 - 1409 74.9893 962(31) 889.2843 775.6501 - 1410 75.0393 978(31) 893.1343 775.6521 - 1411 75.0892 971(31) 897.5476 775.6544 - 1412 75.1392 1012(32) 902.5937 775.6569 - 1413 75.1892 990(32) 908.3586 775.6598 - 1414 75.2392 1022(32) 914.9222 775.6629 - 1415 75.2891 1044(33) 922.4037 775.6663 - 1416 75.3389 1032(32) 930.9222 775.6699 - 1417 75.3890 1086(33) 940.7698 775.6738 - 1418 75.4390 1078(33) 952.1931 775.6780 - 1419 75.4889 1153(34) 965.6191 775.6826 - 1420 75.5254 1142(33) 977.1686 775.6860 - 1421 75.5755 1240(35) 996.5484 775.6910 - 1422 75.6255 1245(35) 1022.2245 775.6962 - 1423 75.6756 1279(35) 1058.6270 775.7018 - 1424 75.7256 1348(36) 1113.3066 775.7075 - 1425 75.7756 1351(36) 1199.3944 775.7136 - 1426 75.8256 1383(37) 1338.1372 775.7200 - 1427 75.8756 1598(39) 1560.8232 775.7266 - 1428 75.9257 1689(41) 1911.8230 775.7335 - 1429 75.9755 1907(43) 2445.6528 775.7407 - 1430 76.0256 2605(52) 3231.6602 775.7480 - 1431 76.0756 3467(61) 4336.9790 775.7559 - 1432 76.1255 4942(76) 5807.6626 775.7638 - 1433 76.1755 7346(96) 7676.4102 775.7721 - 1434 76.2255 10801(122) 9908.8643 775.7806 - 1435 76.2754 14594(148) 12413.2158 775.7895 - 1436 76.3253 18447(175) 15028.2695 775.7986 - 1437 76.3753 20297(188) 17529.5352 775.8080 - 1438 76.4253 21708(198) 19649.5332 775.8176 - 1439 76.4753 21475(196) 21108.9570 775.8276 - 1440 76.5252 21519(197) 21692.3223 775.8379 - 1441 76.5750 20834(192) 21308.5293 775.8483 - 1442 76.6251 19384(182) 20013.3633 775.8590 - 1443 76.6752 17720(170) 18006.1250 775.8701 - 1444 76.7251 15025(151) 15563.0889 775.8815 - 1445 76.7749 12288(133) 12953.2852 775.8931 - 1446 76.8251 9440(112) 10401.1982 775.9049 - 1447 76.8751 7506(97) 8096.8721 775.9172 - 1448 76.9252 5837(83) 6145.7900 775.9296 - 1449 76.9752 4786(74) 4593.9072 775.9424 - 1450 77.0251 3702(64) 3419.4692 775.9554 - 1451 77.0752 2909(56) 2573.3057 775.9688 - 1452 77.1252 2216(48) 1992.4673 775.9824 - 1453 77.1753 1721(42) 1609.1064 775.9963 - 1454 77.2251 1410(38) 1365.0721 776.0103 - 1455 77.2752 1252(35) 1211.6792 776.0247 - 1456 77.3252 1084(33) 1116.0210 776.0395 - 1457 77.3751 1036(32) 1055.5605 776.0544 - 1458 77.4251 980(31) 1015.4361 776.0698 - 1459 77.4751 923(30) 987.2244 776.0852 - 1460 77.5250 920(30) 965.9745 776.1011 - 1461 77.5749 877(29) 948.9741 776.1172 - 1462 77.6249 863(29) 934.7373 776.1335 - 1463 77.6749 905(30) 922.4706 776.1502 - 1464 77.7249 899(30) 911.7313 776.1671 - 1465 77.7748 886(29) 902.2224 776.1843 - 1466 77.8246 892(30) 893.7643 776.2018 - 1467 77.8747 937(30) 886.1314 776.2196 - 1468 77.9248 948(31) 879.2614 776.2377 - 1469 77.9747 964(31) 873.0733 776.2560 - 1470 78.0340 910(30) 866.4588 776.2782 - 1471 78.0841 975(31) 861.4240 776.2972 - 1472 78.1342 937(30) 856.8356 776.3165 - 1473 78.1843 1015(31) 852.6366 776.3361 - 1474 78.2342 1029(32) 848.7973 776.3559 - 1475 78.2842 1097(33) 845.2689 776.3760 - 1476 78.3342 1082(32) 842.0127 776.3964 - 1477 78.3843 1116(33) 839.0101 776.4171 - 1478 78.4343 1151(34) 836.2338 776.4381 - 1479 78.4842 1199(34) 833.6722 776.4594 - 1480 78.5342 1195(34) 831.2896 776.4808 - 1481 78.5843 1216(35) 829.0733 776.5027 - 1482 78.6342 1197(34) 827.0202 776.5247 - 1483 78.6842 1204(34) 825.1030 776.5471 - 1484 78.7341 1191(34) 823.3182 776.5698 - 1485 78.7841 1104(33) 821.6539 776.5927 - 1486 78.8340 1136(33) 820.0997 776.6159 - 1487 78.8839 1081(33) 811.5596 776.6393 - 1488 78.9340 1030(32) 810.3010 776.6631 - 1489 78.9839 993(31) 809.1302 776.6871 - 1490 79.0339 1020(32) 808.0410 776.7115 - 1491 79.0837 951(31) 807.0308 776.7361 - 1492 79.1337 904(30) 806.0853 776.7610 - 1493 79.1838 924(30) 806.3305 776.7863 - 1494 79.2337 874(29) 805.5380 776.8118 - 1495 79.2859 861(27) 804.7743 776.8387 - 1496 79.3360 849(27) 804.1026 776.8649 - 1497 79.3861 799(26) 803.4886 776.8912 - 1498 79.4362 794(26) 802.9305 776.9179 - 1499 79.4862 793(26) 802.4294 776.9449 - 1500 79.5361 761(25) 801.9830 776.9720 - 1501 79.5862 746(25) 801.5910 776.9996 - 1502 79.6362 767(26) 801.2548 777.0274 - 1503 79.6863 769(26) 800.9764 777.0555 - 1504 79.7361 766(26) 800.7583 777.0838 - 1505 79.7861 816(26) 800.6027 777.1124 - 1506 79.8362 836(27) 800.5151 777.1414 - 1507 79.8861 815(26) 800.5027 777.1706 - 1508 79.9361 752(25) 800.5763 777.2001 - 1509 79.9861 797(26) 800.7545 777.2299 - 1510 80.0360 795(26) 801.0702 777.2598 - 1511 80.0859 791(26) 801.5861 777.2901 - 1512 80.1359 772(26) 802.4206 777.3207 - 1513 80.1859 823(26) 803.7928 777.3517 - 1514 80.2359 789(26) 806.0849 777.3829 - 1515 80.2858 819(26) 809.9418 777.4144 - 1516 80.3356 833(27) 816.3622 777.4459 - 1517 80.3857 878(27) 826.9280 777.4780 - 1518 80.4357 871(27) 843.6677 777.5104 - 1519 80.4856 895(28) 869.0264 777.5430 - 1520 80.5253 882(28) 897.2121 777.5692 - 1521 80.5754 971(30) 945.0878 777.6024 - 1522 80.6255 988(30) 1008.2403 777.6358 - 1523 80.6756 1091(32) 1086.8369 777.6696 - 1524 80.7256 1294(35) 1178.2443 777.7036 - 1525 80.7755 1348(35) 1277.5758 777.7379 - 1526 80.8256 1425(37) 1376.7622 777.7725 - 1527 80.8756 1540(38) 1465.2460 777.8073 - 1528 80.9257 1605(39) 1531.5798 777.8425 - 1529 80.9755 1502(38) 1565.5618 777.8778 - 1530 81.0255 1529(38) 1561.5586 777.9135 - 1531 81.0756 1506(38) 1520.0206 777.9496 - 1532 81.1255 1336(35) 1448.2898 777.9858 - 1533 81.1755 1294(35) 1356.5645 778.0224 - 1534 81.2255 1156(33) 1256.5165 778.0592 - 1535 81.2754 1064(31) 1158.0164 778.0963 - 1536 81.3253 989(30) 1068.6565 778.1337 - 1537 81.3753 964(30) 992.9135 778.1714 - 1538 81.4253 852(28) 932.5596 778.2094 - 1539 81.4753 897(29) 887.3162 778.2477 - 1540 81.5252 840(28) 855.0847 778.2862 - 1541 81.5750 855(28) 833.2466 778.3249 - 1542 81.6251 798(27) 818.9193 778.3641 - 1543 81.6751 800(27) 809.9001 778.4036 - 1544 81.7250 812(27) 804.3391 778.4432 - 1545 81.7718 761(26) 801.0704 778.4806 - 1546 81.8219 762(26) 798.8256 778.5209 - 1547 81.8720 816(27) 797.3448 778.5615 - 1548 81.9221 784(27) 796.3037 778.6024 - 1549 81.9721 784(27) 795.5250 778.6436 - 1550 82.0220 792(27) 794.9091 778.6849 - 1551 82.0721 783(27) 794.4044 778.7266 - 1552 82.1221 790(27) 793.9836 778.7687 - 1553 82.1722 850(28) 793.6303 778.8110 - 1554 82.2220 791(27) 793.3347 778.8533 - 1555 82.2720 847(28) 793.0876 778.8962 - 1556 82.3221 848(28) 792.8842 778.9394 - 1557 82.3720 835(28) 792.7213 778.9827 - 1558 82.4220 770(26) 792.5938 779.0264 - 1559 82.4720 840(28) 792.4996 779.0703 - 1560 82.5219 824(27) 792.4363 779.1145 - 1561 82.5718 793(27) 792.4023 779.1590 - 1562 82.6218 819(27) 792.3959 779.2037 - 1563 82.6718 832(27) 792.4161 779.2490 - 1564 82.7218 739(26) 792.4620 779.2943 - 1565 82.7717 816(27) 792.5333 779.3398 - 1566 82.8215 782(27) 792.6293 779.3857 - 1567 82.8716 810(27) 792.7509 779.4319 - 1568 82.9216 845(28) 792.8979 779.4786 - 1569 82.9715 857(28) 793.0699 779.5252 - 1570 83.0245 821(26) 793.2813 779.5752 - 1571 83.0746 798(26) 793.5095 779.6226 - 1572 83.1246 824(26) 793.7661 779.6705 - 1573 83.1747 849(26) 794.0527 779.7184 - 1574 83.2247 849(27) 790.1942 779.7667 - 1575 83.2747 857(27) 790.6065 779.8152 - 1576 83.3247 871(27) 791.0538 779.8641 - 1577 83.3748 908(27) 791.5380 779.9133 - 1578 83.4248 866(27) 792.0620 779.9626 - 1579 83.4747 905(27) 792.6276 780.0122 - 1580 83.5247 934(28) 793.2424 780.0621 - 1581 83.5748 943(28) 793.9100 780.1125 - 1582 83.6246 961(28) 794.6321 780.1629 - 1583 83.6746 1019(29) 795.4191 780.2137 - 1584 83.7246 928(28) 796.2758 780.2648 - 1585 83.7745 963(28) 797.3840 780.3161 - 1586 83.8245 914(27) 798.4076 780.3677 - 1587 83.8744 984(29) 799.5299 780.4196 - 1588 83.9244 919(28) 800.7653 780.4719 - 1589 83.9744 883(27) 802.1234 780.5244 - 1590 84.0244 911(27) 803.6235 780.5771 - 1591 84.0741 878(27) 805.2791 780.6300 - 1592 84.1242 855(27) 807.1316 780.6834 - 1593 84.1743 883(27) 809.1995 780.7371 - 1594 84.2242 849(26) 811.5103 780.7909 - 1595 84.2855 869(27) 814.7550 780.8574 - 1596 84.3356 831(27) 817.8146 780.9120 - 1597 84.3856 893(28) 821.3356 780.9670 - 1598 84.4357 853(27) 825.4737 781.0222 - 1599 84.4857 829(27) 830.4791 781.0776 - 1600 84.5357 828(27) 836.8715 781.1332 - 1601 84.5857 832(27) 845.6160 781.1893 - 1602 84.6358 865(27) 858.4749 781.2455 - 1603 84.6858 860(27) 878.5881 781.3021 - 1604 84.7356 802(26) 911.0372 781.3588 - 1605 84.7857 869(27) 964.2456 781.4160 - 1606 84.8357 931(28) 1050.0941 781.4734 - 1607 84.8856 1002(29) 1183.5930 781.5309 - 1608 84.9356 1097(31) 1383.7672 781.5889 - 1609 84.9856 1410(35) 1668.2180 781.6470 - 1610 85.0355 1882(42) 2051.0713 781.7055 - 1611 85.0854 2584(49) 2535.7339 781.7642 - 1612 85.1354 3481(58) 3110.8240 781.8232 - 1613 85.1854 4309(65) 3744.8069 781.8826 - 1614 85.2354 5040(71) 4382.8984 781.9422 - 1615 85.2853 5578(76) 4956.2178 782.0020 - 1616 85.3351 5632(76) 5385.3970 782.0619 - 1617 85.3852 5499(75) 5603.9209 782.1224 - 1618 85.4353 5285(73) 5567.7095 782.1833 - 1619 85.4852 4995(71) 5285.1621 782.2442 - 1620 85.5273 4382(71) 4891.4194 782.2960 - 1621 85.5775 3751(65) 4304.0576 782.3576 - 1622 85.6275 3199(59) 3661.7646 782.4196 - 1623 85.6776 2513(52) 3031.9292 782.4818 - 1624 85.7276 1997(46) 2467.3789 782.5441 - 1625 85.7775 1730(42) 1995.5308 782.6066 - 1626 85.8276 1577(40) 1625.5005 782.6697 - 1627 85.8776 1286(36) 1353.0747 782.7330 - 1628 85.9277 1156(34) 1163.0798 782.7966 - 1629 85.9775 990(31) 1037.3584 782.8601 - 1630 86.0276 941(31) 956.9947 782.9243 - 1631 86.0776 870(30) 907.2441 782.9887 - 1632 86.1275 808(28) 876.9868 783.0531 - 1633 86.1775 799(28) 858.2474 783.1180 - 1634 86.2275 788(28) 846.2328 783.1831 - 1635 86.2774 794(28) 838.0198 783.2485 - 1636 86.3273 839(29) 831.9764 783.3141 - 1637 86.3773 774(28) 827.2267 783.3801 - 1638 86.4273 797(28) 823.3066 783.4465 - 1639 86.4773 757(27) 819.9799 783.5129 - 1640 86.5272 741(27) 817.1006 783.5797 - 1641 86.5770 799(28) 814.5882 783.6465 - 1642 86.6271 781(28) 812.3601 783.7140 - 1643 86.6772 790(28) 810.3878 783.7817 - 1644 86.7271 699(26) 808.6396 783.8495 - 1645 86.7590 752(32) 807.6220 783.8931 - 1646 86.8091 751(33) 806.1644 783.9617 - 1647 86.8592 714(32) 804.8593 784.0305 - 1648 86.9093 776(33) 803.6866 784.0995 - 1649 86.9592 738(32) 802.6346 784.1686 - 1650 87.0092 750(33) 801.6858 784.2382 - 1651 87.0592 748(33) 800.8270 784.3080 - 1652 87.1093 789(33) 800.0510 784.3781 - 1653 87.1593 772(33) 799.3487 784.4485 - 1654 87.2092 707(32) 798.7147 784.5189 - 1655 87.2592 770(33) 798.1385 784.5897 - 1656 87.3093 792(34) 797.6160 784.6611 - 1657 87.3592 800(34) 797.1446 784.7323 - 1658 87.4092 697(31) 796.7172 784.8040 - 1659 87.4591 780(33) 796.1646 784.8760 - 1660 87.5091 738(32) 795.8196 784.9481 - 1661 87.5590 820(34) 795.5100 785.0204 - 1662 87.6089 762(33) 795.2330 785.0932 - 1663 87.6590 763(33) 794.9861 785.1663 - 1664 87.7089 773(33) 794.7686 785.2396 - 1665 87.7589 753(33) 794.5782 785.3132 - 1666 87.8087 786(33) 794.4146 785.3867 - 1667 87.8587 776(33) 794.2747 785.4609 - 1668 87.9088 765(33) 794.1591 785.5355 - 1669 87.9587 839(34) 794.0674 785.6100 - 1670 88.0119 746(30) 793.9949 785.6898 - 1671 88.0620 760(31) 793.9504 785.7652 - 1672 88.1121 820(32) 793.9290 785.8408 - 1673 88.1622 805(32) 793.9312 785.9168 - 1674 88.2121 752(31) 793.9572 785.9927 - 1675 88.2621 729(31) 794.0081 786.0692 - 1676 88.3121 772(32) 794.0851 786.1459 - 1677 88.3622 766(31) 794.3932 786.2227 - 1678 88.4122 804(32) 794.5314 786.3000 - 1679 88.4621 758(31) 794.7007 786.3772 - 1680 88.5121 729(31) 794.9062 786.4550 - 1681 88.5622 824(33) 795.1514 786.5330 - 1682 88.6121 779(31) 795.4398 786.6111 - 1683 88.6621 776(32) 795.7792 786.6896 - 1684 88.7120 783(31) 796.1765 786.7682 - 1685 88.7620 778(31) 796.6429 786.8472 - 1686 88.8119 753(31) 797.1954 786.9264 - 1687 88.8618 806(32) 797.8635 787.0059 - 1688 88.9119 812(32) 798.7004 787.0858 - 1689 88.9618 805(32) 799.8050 787.1658 - 1690 89.0118 778(31) 801.3710 787.2462 - 1691 89.0615 814(32) 803.7468 787.3265 - 1692 89.1116 800(32) 807.5893 787.4075 - 1693 89.1617 846(33) 813.9308 787.4888 - 1694 89.2116 842(33) 824.3240 787.5701 - 1695 89.2888 829(27) 853.7401 787.6964 - 1696 89.3389 892(28) 885.7772 787.7787 - 1697 89.3890 921(29) 931.3814 787.8612 - 1698 89.4391 1005(30) 992.5646 787.9440 - 1699 89.4891 1050(31) 1069.0864 788.0269 - 1700 89.5390 1222(34) 1158.3125 788.1100 - 1701 89.5891 1365(35) 1254.2378 788.1936 - 1702 89.6391 1335(35) 1347.1730 788.2773 - 1703 89.6892 1457(37) 1425.1362 788.3613 - 1704 89.7390 1528(38) 1475.5100 788.4454 - 1705 89.7890 1429(36) 1489.1169 788.5299 - 1706 89.8391 1395(36) 1462.8491 788.6147 - 1707 89.8890 1375(35) 1402.3578 788.6996 - 1708 89.9390 1248(34) 1318.2567 788.7850 - 1709 89.9890 1133(32) 1223.3845 788.8704 - 1710 90.0389 1078(31) 1128.9862 788.9562 - 1711 90.0888 960(29) 1043.4646 789.0421 - 1712 90.1388 899(28) 971.8599 789.1284 - 1713 90.1888 963(29) 915.9143 789.2150 - 1714 90.2388 835(27) 875.0659 789.3019 - 1715 90.2887 846(27) 846.8878 789.3889 - 1716 90.3385 810(27) 828.4896 789.4758 - 1717 90.3886 777(26) 816.8763 789.5637 - 1718 90.4386 833(27) 809.8223 789.6517 - 1719 90.4885 741(26) 805.5904 789.7397 - 1720 90.5406 790(29) 802.9182 789.8318 - 1721 90.5907 775(29) 801.2908 789.9206 - 1722 90.6407 726(28) 800.1776 790.0097 - 1723 90.6909 752(28) 799.3583 790.0991 - 1724 90.7408 723(28) 798.7205 790.1885 - 1725 90.7908 799(29) 798.2017 790.2781 - 1726 90.8408 731(28) 797.7691 790.3682 - 1727 90.8909 768(29) 797.4048 790.4586 - 1728 90.9409 773(29) 797.0966 790.5491 - 1729 90.9908 737(28) 796.8367 790.6396 - 1730 91.0408 692(27) 796.6163 790.7307 - 1731 91.0909 724(28) 796.4306 790.8221 - 1732 91.1407 802(29) 796.2762 790.9135 - 1733 91.1908 784(29) 796.1481 791.0052 - 1734 91.2407 766(28) 796.0440 791.0972 - 1735 91.2906 789(29) 795.9609 791.1893 - 1736 91.3406 705(27) 795.8966 791.2817 - 1737 91.3905 748(28) 795.8494 791.3745 - 1738 91.4406 823(29) 795.8177 791.4677 - 1739 91.4905 771(29) 795.7999 791.5609 - 1740 91.5405 750(28) 795.7954 791.6544 - 1741 91.5902 760(28) 795.8027 791.7477 - 1742 91.6403 785(29) 795.8215 791.8420 - 1743 91.6904 760(28) 794.7517 791.9363 - 1744 91.7403 764(28) 794.8082 792.0307 - 1745 91.7867 791(29) 794.8691 792.1188 - 1746 91.8368 800(29) 794.9435 792.2141 - 1747 91.8869 751(28) 795.0266 792.3095 - 1748 91.9370 779(29) 795.1183 792.4053 - 1749 91.9869 790(29) 795.2183 792.5010 - 1750 92.0369 718(28) 795.3269 792.5971 - 1751 92.0870 733(28) 795.4442 792.6935 - 1752 92.1370 848(30) 795.5704 792.7902 - 1753 92.1871 752(28) 795.7058 792.8871 - 1754 92.2369 782(29) 795.8501 792.9838 - 1755 92.2869 798(29) 796.0048 793.0812 - 1756 92.3370 738(28) 796.1703 793.1789 - 1757 92.3869 802(29) 796.3465 793.2766 - 1758 92.4369 777(29) 796.5351 793.3746 - 1759 92.4869 760(28) 796.7368 793.4728 - 1760 92.5368 772(29) 796.9525 793.5712 - 1761 92.5867 732(28) 797.1841 793.6699 - 1762 92.6367 785(29) 797.4332 793.7689 - 1763 92.6867 773(29) 797.7022 793.8682 - 1764 92.7367 833(30) 797.9925 793.9677 - 1765 92.7866 817(30) 798.3072 794.0673 - 1766 92.8364 852(30) 798.6485 794.1669 - 1767 92.8865 769(29) 799.0239 794.2673 - 1768 92.9365 804(29) 799.4357 794.3680 - 1769 92.9864 799(29) 799.8884 794.4686 - 1770 93.0253 839(29) 800.2740 794.5469 - 1771 93.0754 785(28) 800.8224 794.6484 - 1772 93.1254 818(28) 801.4371 794.7499 - 1773 93.1755 775(27) 802.1340 794.8519 - 1774 93.2255 824(28) 802.9327 794.9537 - 1775 93.2755 809(28) 803.8734 795.0558 - 1776 93.3255 804(28) 805.0291 795.1583 - 1777 93.3756 863(29) 806.5366 795.2611 - 1778 93.4256 772(27) 808.6644 795.3641 - 1779 93.4755 786(28) 811.8981 795.4669 - 1780 93.5255 820(28) 817.1385 795.5703 - 1781 93.5756 841(29) 825.8408 795.6740 - 1782 93.6254 852(29) 840.0996 795.7776 - 1783 93.6754 874(29) 862.9327 795.8818 - 1784 93.7254 890(29) 897.7477 795.9861 - 1785 93.7753 929(30) 947.9691 796.0905 - 1786 93.8253 1017(31) 1016.0108 796.1951 - 1787 93.8752 1157(34) 1101.9998 796.3000 - 1788 93.9252 1366(37) 1202.7115 796.4054 - 1789 93.9752 1434(38) 1310.1884 796.5108 - 1790 94.0252 1550(39) 1412.8630 796.6165 - 1791 94.0749 1581(40) 1495.8528 796.7220 - 1792 94.1250 1595(40) 1545.0220 796.8283 - 1793 94.1751 1542(39) 1549.3605 796.9349 - 1794 94.2250 1505(39) 1508.1111 797.0415 - 1795 94.2649 1458(38) 1448.1906 797.1267 - 1796 94.3150 1311(36) 1351.0222 797.2341 - 1797 94.3650 1231(35) 1243.7253 797.3416 - 1798 94.4151 1134(34) 1139.3253 797.4493 - 1799 94.4651 984(31) 1047.4449 797.5571 - 1800 94.5150 1010(31) 972.6931 797.6650 - 1801 94.5651 962(31) 916.0717 797.7734 - 1802 94.6152 844(29) 876.0298 797.8821 - 1803 94.6652 864(29) 849.3668 797.9908 - 1804 94.7150 829(29) 832.5421 798.0995 - 1805 94.7651 857(29) 822.2678 798.2088 - 1806 94.8151 837(29) 816.1442 798.3184 - 1807 94.8650 766(27) 812.4955 798.4278 - 1808 94.9150 733(27) 810.2259 798.5377 - 1809 94.9650 802(28) 808.7277 798.6477 - 1810 95.0149 787(28) 807.6597 798.7579 - 1811 95.0648 755(27) 806.8447 798.8684 - 1812 95.1148 719(26) 806.1918 798.9791 - 1813 95.1648 804(28) 805.6530 799.0901 - 1814 95.2148 766(27) 805.2027 799.2013 - 1815 95.2647 841(29) 804.8237 799.3127 - 1816 95.3145 815(28) 804.5043 799.4239 - 1817 95.3646 787(28) 804.2328 799.5360 - 1818 95.4147 766(27) 804.0041 799.6483 - 1819 95.4646 805(28) 803.8123 799.7604 - 1820 95.5234 783(29) 803.6263 799.8930 - 1821 95.5735 822(29) 803.4974 800.0061 - 1822 95.6236 843(30) 803.3920 800.1194 - 1823 95.6737 799(29) 803.3070 800.2329 - 1824 95.7236 832(30) 803.2404 800.3464 - 1825 95.7736 852(30) 803.1897 800.4600 - 1826 95.8237 847(30) 802.9809 800.5742 - 1827 95.8737 833(30) 802.9598 800.6885 - 1828 95.9237 805(29) 802.9500 800.8030 - 1829 95.9736 866(30) 802.9503 800.9172 - 1830 96.0236 892(31) 802.9596 801.0322 - 1831 96.0737 840(30) 802.9772 801.1475 - 1832 96.1236 839(30) 803.0020 801.2625 - 1833 96.1736 870(30) 803.0337 801.3781 - 1834 96.2235 817(29) 803.0714 801.4937 - 1835 96.2735 883(30) 803.1147 801.6095 - 1836 96.3234 821(29) 803.1630 801.7255 - 1837 96.3733 899(31) 803.2160 801.8417 - 1838 96.4234 881(30) 803.2735 801.9585 - 1839 96.4734 838(30) 803.3348 802.0753 - 1840 96.5233 842(30) 803.3997 802.1921 - 1841 96.5731 845(30) 803.4677 802.3088 - 1842 96.6231 870(30) 803.5392 802.4265 - 1843 96.6732 796(29) 803.6137 802.5444 - 1844 96.7231 774(28) 803.6906 802.6620 - 1845 96.7601 819(28) 803.7492 802.7493 - 1846 96.8102 758(27) 803.8306 802.8679 - 1847 96.8603 802(28) 803.9142 802.9865 - 1848 96.9104 857(29) 804.0001 803.1055 - 1849 96.9603 779(27) 804.0875 803.2242 - 1850 97.0103 870(29) 804.1768 803.3433 - 1851 97.0603 863(29) 804.2679 803.4627 - 1852 97.1104 864(29) 804.3607 803.5823 - 1853 97.1604 834(28) 804.4551 803.7022 - 1854 97.2103 857(29) 804.5504 803.8218 - 1855 97.2603 807(28) 804.6475 803.9420 - 1856 97.3104 785(27) 804.7460 804.0626 - 1857 97.3603 828(28) 804.8452 804.1828 - 1858 97.4103 837(28) 804.9459 804.3036 - 1859 97.4602 808(28) 805.0477 804.4246 - 1860 97.5102 787(27) 805.1504 804.5455 - 1861 97.5601 803(28) 805.2542 804.6668 - 1862 97.6100 781(27) 808.2620 804.7883 - 1863 97.6601 753(27) 808.4224 804.9101 - 1864 97.7100 748(27) 808.5849 805.0320 - 1865 97.7600 798(28) 808.7501 805.1542 - 1866 97.8098 744(27) 808.9169 805.2760 - 1867 97.8598 796(28) 809.0873 805.3988 - 1868 97.9099 789(27) 809.2602 805.5217 - 1869 97.9598 795(28) 809.4353 805.6447 - 1870 98.0201 762(26) 809.6501 805.7932 - 1871 98.0702 777(26) 809.8317 805.9169 - 1872 98.1203 810(26) 810.0159 806.0407 - 1873 98.1704 755(25) 810.2032 806.1649 - 1874 98.2203 793(26) 810.3926 806.2887 - 1875 98.2703 771(26) 810.5852 806.4129 - 1876 98.3203 793(26) 810.7812 806.5375 - 1877 98.3704 701(24) 810.9803 806.6623 - 1878 98.4204 745(25) 811.1827 806.7872 - 1879 98.4703 830(27) 811.3877 806.9119 - 1880 98.5203 760(26) 811.5969 807.0372 - 1881 98.5704 805(26) 811.8099 807.1628 - 1882 98.6203 775(26) 812.0259 807.2882 - 1883 98.6703 797(26) 812.2462 807.4140 - 1884 98.7202 805(26) 812.4703 807.5400 - 1885 98.7702 798(26) 812.6984 807.6660 - 1886 98.8201 784(26) 812.9309 807.7921 - 1887 98.8700 876(27) 813.1681 807.9186 - 1888 98.9201 783(26) 813.4104 808.0455 - 1889 98.9700 783(26) 813.6573 808.1724 - 1890 99.0200 797(26) 813.9092 808.2995 - 1891 99.0697 823(27) 814.1655 808.4262 - 1892 99.1198 824(27) 814.4291 808.5540 - 1893 99.1699 785(26) 814.6985 808.6818 - 1894 99.2198 798(26) 814.9733 808.8095 - 1895 99.2890 794(28) 815.3651 808.9868 - 1896 99.3391 744(27) 815.6571 809.1155 - 1897 99.3892 806(28) 815.9562 809.2442 - 1898 99.4393 834(28) 816.2632 809.3732 - 1899 99.4892 859(29) 816.5775 809.5020 - 1900 99.5392 861(29) 816.9005 809.6310 - 1901 99.5892 822(28) 817.2332 809.7606 - 1902 99.6393 780(27) 817.5752 809.8901 - 1903 99.6893 790(28) 817.9274 810.0198 - 1904 99.7392 773(27) 818.2891 810.1494 - 1905 99.7892 833(29) 818.6633 810.2794 - 1906 99.8393 792(28) 819.0501 810.4099 - 1907 99.8891 800(28) 819.4481 810.5399 - 1908 99.9392 837(28) 819.8609 810.6705 - 1909 99.9891 803(28) 820.0868 810.8011 - 1910 100.0390 848(29) 820.5322 810.9318 - 1911 100.0890 782(27) 820.9940 811.0627 - 1912 100.1389 764(27) 821.4737 811.1939 - 1913 100.1890 810(28) 821.9731 811.3255 - 1914 100.2389 829(28) 822.4918 811.4571 - 1915 100.2889 834(28) 823.0317 811.5887 - 1916 100.3386 777(27) 823.5933 811.7200 - 1917 100.3887 808(28) 824.1833 811.8525 - 1918 100.4388 770(27) 824.8000 811.9849 - 1919 100.4887 860(29) 825.4438 812.1172 - 1920 100.5356 798(31) 826.0778 812.2416 - 1921 100.5857 771(30) 826.7880 812.3749 - 1922 100.6358 802(31) 827.5342 812.5081 - 1923 100.6859 812(31) 828.3209 812.6415 - 1924 100.7359 835(31) 829.1489 812.7747 - 1925 100.7858 755(30) 830.0244 812.9082 - 1926 100.8359 810(31) 830.9531 813.0421 - 1927 100.8859 808(31) 831.9379 813.1760 - 1928 100.9360 808(31) 832.9849 813.3102 - 1929 100.9858 767(30) 834.0959 813.4441 - 1930 101.0358 829(31) 835.2852 813.5784 - 1931 101.0859 788(30) 836.5589 813.7132 - 1932 101.1358 802(31) 837.9183 813.8475 - 1933 101.1858 765(30) 839.3832 813.9825 - 1934 101.2358 814(31) 840.9590 814.1174 - 1935 101.2857 799(31) 842.6599 814.2524 - 1936 101.3356 823(31) 844.4999 814.3876 - 1937 101.3856 812(31) 846.4992 814.5230 - 1938 101.4356 811(31) 848.6801 814.6588 - 1939 101.4856 814(31) 851.0577 814.7945 - 1940 101.5355 835(31) 853.6620 814.9304 - 1941 101.5853 859(32) 856.5148 815.0659 - 1942 101.6354 802(31) 859.6816 815.2025 - 1943 101.6854 801(31) 863.1890 815.3392 - 1944 101.7353 811(31) 867.0765 815.4755 - 1945 101.7804 865(30) 870.9736 815.5988 - 1946 101.8305 849(30) 875.8089 815.7360 - 1947 101.8805 927(31) 881.2564 815.8733 - 1948 101.9306 863(30) 887.4360 816.0109 - 1949 101.9806 889(30) 894.4587 816.1481 - 1950 102.0306 903(31) 902.5183 816.2856 - 1951 102.0806 878(30) 911.8749 816.4236 - 1952 102.1307 887(31) 922.8618 816.5615 - 1953 102.1807 956(32) 936.0875 816.6997 - 1954 102.2306 915(31) 952.6060 816.8375 - 1955 102.2806 1007(33) 974.7606 816.9759 - 1956 102.3307 946(32) 1007.0381 817.1146 - 1957 102.3805 949(32) 1061.1166 817.2529 - 1958 102.4306 984(32) 1146.2531 817.3918 - 1959 102.4805 1016(33) 1290.8821 817.5305 - 1960 102.5304 1107(34) 1532.5557 817.6695 - 1961 102.5804 1481(40) 1920.1326 817.8085 - 1962 102.6303 2040(48) 2507.1140 817.9478 - 1963 102.6803 3116(60) 3337.3811 818.0874 - 1964 102.7303 4820(77) 4421.4180 818.2270 - 1965 102.7803 6815(95) 5716.8159 818.3666 - 1966 102.8300 8309(107) 7112.1660 818.5060 - 1967 102.8801 9565(118) 8443.7881 818.6463 - 1968 102.9302 9825(120) 9474.4238 818.7868 - 1969 102.9801 9957(121) 9976.0986 818.9269 - 1970 103.0256 9453(112) 9862.0908 819.0547 - 1971 103.0757 8475(104) 9137.9336 819.1957 - 1972 103.1257 7204(94) 7965.8047 819.3367 - 1973 103.1758 6120(85) 6582.2866 819.4780 - 1974 103.2258 4776(74) 5205.1729 819.6190 - 1975 103.2758 3862(66) 3981.0112 819.7601 - 1976 103.3258 3108(58) 2992.0024 819.9016 - 1977 103.3759 2539(52) 2258.4353 820.0433 - 1978 103.4259 2119(46) 1753.9052 820.1850 - 1979 103.4757 1656(41) 1429.8080 820.3264 - 1980 103.5258 1467(39) 1230.9170 820.4683 - 1981 103.5758 1223(35) 1113.3264 820.6107 - 1982 103.6257 1081(33) 1044.5039 820.7526 - 1983 103.6758 1063(32) 1002.6272 820.8949 - 1984 103.7257 915(30) 975.5173 821.0372 - 1985 103.7756 985(31) 956.3702 821.1796 - 1986 103.8256 962(31) 941.7550 821.3222 - 1987 103.8755 954(31) 929.9663 821.4648 - 1988 103.9255 892(30) 920.1217 821.6080 - 1989 103.9755 907(30) 911.7797 821.7510 - 1990 104.0254 854(29) 904.6223 821.8940 - 1991 104.0752 891(30) 898.4545 822.0368 - 1992 104.1253 903(30) 893.0665 822.1805 - 1993 104.1754 872(29) 888.3730 822.3243 - 1994 104.2253 852(29) 884.2800 822.4677 - 1995 104.2721 866(33) 880.8961 822.6025 - 1996 104.3222 883(33) 877.7027 822.7468 - 1997 104.3723 904(33) 874.8961 822.8911 - 1998 104.4224 871(32) 872.4235 823.0356 - 1999 104.4723 928(33) 870.2518 823.1799 - 2000 104.5223 884(33) 868.3397 823.3243 - 2001 104.5724 919(33) 866.6564 823.4690 - 2002 104.6224 890(33) 865.1827 823.6139 - 2003 104.6724 875(32) 863.8965 823.7588 - 2004 104.7223 868(32) 862.7840 823.9034 - 2005 104.7723 925(33) 861.8232 824.0485 - 2006 104.8224 822(31) 861.0045 824.1939 - 2007 104.8723 882(33) 860.3212 824.3389 - 2008 104.9223 877(32) 859.7588 824.4844 - 2009 104.9722 866(32) 859.3130 824.6299 - 2010 105.0222 895(33) 858.9768 824.7753 - 2011 105.0721 915(33) 858.7457 824.9209 - 2012 105.1220 896(33) 858.6150 825.0667 - 2013 105.1721 856(32) 858.5828 825.2127 - 2014 105.2220 873(32) 858.6475 825.3588 - 2015 105.2720 890(33) 858.8077 825.5048 - 2016 105.3218 914(33) 859.0624 825.6505 - 2017 105.3718 920(33) 859.4155 825.7972 - 2018 105.4219 917(33) 859.8671 825.9438 - 2019 105.4718 913(33) 860.4188 826.0903 - 2020 105.5108 882(33) 860.9228 826.2047 - 2021 105.5609 898(33) 861.6677 826.3519 - 2022 105.6110 885(33) 862.5273 826.4990 - 2023 105.6611 899(33) 863.5105 826.6464 - 2024 105.7110 908(33) 864.6213 826.7935 - 2025 105.7610 948(34) 865.8729 826.9406 - 2026 105.8111 866(32) 867.2812 827.0883 - 2027 105.8611 890(33) 868.8550 827.2358 - 2028 105.9111 905(33) 870.6146 827.3835 - 2029 105.9610 884(33) 872.5704 827.5308 - 2030 106.0110 939(34) 874.7606 827.6787 - 2031 106.0611 930(34) 877.2083 827.8267 - 2032 106.1110 950(34) 879.9318 827.9744 - 2033 106.1610 903(33) 882.9896 828.1226 - 2034 106.2109 973(34) 886.4147 828.2706 - 2035 106.2609 979(34) 890.2634 828.4187 - 2036 106.3108 963(34) 894.6033 828.5668 - 2037 106.3607 999(35) 899.5172 828.7151 - 2038 106.4108 994(35) 905.1071 828.8638 - 2039 106.4607 1026(35) 911.4827 829.0124 - 2040 106.5107 1007(35) 918.7858 829.1609 - 2041 106.5605 1024(35) 927.1830 829.3091 - 2042 106.6105 1115(37) 937.0018 829.4583 - 2043 106.6606 1039(36) 948.5408 829.6075 - 2044 106.7105 1134(37) 962.2828 829.7563 - 2045 106.7697 1173(35) 982.8926 829.9331 - 2046 106.8198 1239(36) 1006.3314 830.0827 - 2047 106.8699 1144(35) 1039.8232 830.2323 - 2048 106.9200 1042(33) 1092.2092 830.3821 - 2049 106.9700 1102(34) 1179.5219 830.5316 - 2050 107.0199 1181(35) 1329.4171 830.6810 - 2051 107.0700 1274(37) 1584.4856 830.8310 - 2052 107.1200 1691(42) 1999.6191 830.9810 - 2053 107.1701 2369(51) 2644.9116 831.1309 - 2054 107.2199 3600(64) 3546.3057 831.2805 - 2055 107.2700 5355(81) 4728.8887 831.4306 - 2056 107.3200 7645(101) 6135.8965 831.5811 - 2057 107.3699 9275(114) 7622.5962 831.7309 - 2058 107.4199 10623(126) 8982.2344 831.8812 - 2059 107.4699 10744(127) 9937.8652 832.0314 - 2060 107.5198 10356(124) 10245.7812 832.1817 - 2061 107.5697 9398(117) 9815.3691 832.3320 - 2062 107.6197 7961(105) 8771.9141 832.4825 - 2063 107.6697 6724(95) 7371.5439 832.6333 - 2064 107.7197 5445(83) 5883.6533 832.7839 - 2065 107.7696 4350(74) 4512.3311 832.9346 - 2066 107.8194 3521(65) 3381.0515 833.0848 - 2067 107.8695 2980(59) 2523.1743 833.2360 - 2068 107.9195 2425(53) 1928.5322 833.3873 - 2069 107.9694 2042(48) 1546.2722 833.5381 - 2070 108.0265 1599(40) 1289.1011 833.7105 - 2071 108.0766 1417(37) 1162.3124 833.8621 - 2072 108.1267 1235(34) 1088.5273 834.0137 - 2073 108.1768 1150(33) 1043.7854 834.1654 - 2074 108.2267 1091(32) 1014.6326 834.3168 - 2075 108.2767 1045(32) 993.8078 834.4681 - 2076 108.3267 1000(31) 977.7524 834.6199 - 2077 108.3768 1025(31) 964.7841 834.7717 - 2078 108.4268 947(30) 951.1475 834.9236 - 2079 108.4767 908(29) 942.1218 835.0750 - 2080 108.5267 929(30) 934.4159 835.2268 - 2081 108.5768 902(29) 927.8085 835.3789 - 2082 108.6266 919(29) 922.1576 835.5305 - 2083 108.6767 899(29) 917.2739 835.6826 - 2084 108.7266 901(29) 913.0654 835.8345 - 2085 108.7766 940(30) 909.4338 835.9865 - 2086 108.8265 950(30) 906.2990 836.1384 - 2087 108.8764 874(29) 903.5967 836.2905 - 2088 108.9265 901(29) 901.2731 836.4430 - 2089 108.9764 910(29) 899.2910 836.5952 - 2090 109.0264 856(28) 897.6108 836.7474 - 2091 109.0761 961(30) 896.2056 836.8991 - 2092 109.1262 886(29) 895.0379 837.0519 - 2093 109.1763 899(29) 894.0954 837.2047 - 2094 109.2262 889(29) 893.3616 837.3569 - 2095 109.2635 882(29) 892.9395 837.4708 - 2096 109.3136 855(29) 892.5305 837.6237 - 2097 109.3636 848(29) 892.2939 837.7767 - 2098 109.4138 871(29) 892.2216 837.9298 - 2099 109.4637 891(29) 892.3064 838.0825 - 2100 109.5137 872(29) 892.5430 838.2353 - 2101 109.5637 857(29) 892.9296 838.3884 - 2102 109.6138 875(29) 893.4623 838.5414 - 2103 109.6638 861(29) 894.1422 838.6945 - 2104 109.7137 868(29) 894.9667 838.8472 - 2105 109.7637 933(30) 895.9427 839.0003 - 2106 109.8138 913(30) 897.0733 839.1537 - 2107 109.8636 884(29) 898.3561 839.3065 - 2108 109.9137 872(29) 899.8069 839.4597 - 2109 109.9636 879(29) 901.4275 839.6128 - 2110 110.0135 865(29) 903.2278 839.7659 - 2111 110.0635 900(30) 905.2198 839.9189 - 2112 110.1134 949(30) 907.4180 840.0721 - 2113 110.1635 927(30) 909.8403 840.2256 - 2114 110.2134 923(30) 912.4977 840.3788 - 2115 110.2634 920(30) 915.4108 840.5322 - 2116 110.3131 924(30) 918.5952 840.6849 - 2117 110.3632 938(30) 922.1088 840.8387 - 2118 110.4133 890(29) 925.9644 840.9923 - 2119 110.4632 959(31) 930.1824 841.1455 - 2120 110.5098 894(31) 934.4955 841.2887 - 2121 110.5599 904(31) 939.5879 841.4426 - 2122 110.6099 935(31) 945.2007 841.5964 - 2123 110.6600 953(31) 951.4070 841.7504 - 2124 110.7100 965(32) 958.2576 841.9039 - 2125 110.7600 1039(33) 965.8676 842.0575 - 2126 110.8100 1010(32) 974.3549 842.2114 - 2127 110.8601 1013(32) 983.8374 842.3653 - 2128 110.9101 1030(33) 994.4691 842.5192 - 2129 110.9600 1039(33) 1006.3815 842.6724 - 2130 111.0100 1076(34) 1019.8922 842.8263 - 2131 111.0601 1031(33) 1035.2531 842.9803 - 2132 111.1099 1156(35) 1052.7180 843.1338 - 2133 111.1600 1138(34) 1072.8066 843.2877 - 2134 111.2099 1172(35) 1095.9669 843.4414 - 2135 111.2598 1239(36) 1122.8958 843.5950 - 2136 111.3098 1277(37) 1154.5314 843.7488 - 2137 111.3597 1278(37) 1192.2443 843.9025 - 2138 111.4098 1310(37) 1238.4734 844.0565 - 2139 111.4597 1271(37) 1297.5835 844.2103 - 2140 111.5097 1268(36) 1378.8950 844.3640 - 2141 111.5594 1264(36) 1500.8032 844.5173 - 2142 111.6095 1344(38) 1701.5181 844.6715 - 2143 111.6596 1457(39) 2046.3367 844.8256 - 2144 111.7095 1838(45) 2638.9224 844.9792 - 2145 111.7752 3049(61) 4048.5723 845.1816 - 2146 111.8253 5181(84) 5819.2603 845.3359 - 2147 111.8754 8604(115) 8334.6123 845.4901 - 2148 111.9255 13608(155) 11597.3779 845.6443 - 2149 111.9754 18938(195) 15396.9951 845.7983 - 2150 112.0254 23544(229) 19296.7344 845.9520 - 2151 112.0755 25712(244) 22628.9766 846.1061 - 2152 112.1255 26093(247) 24592.5273 846.2602 - 2153 112.1755 23976(232) 24591.0273 846.4143 - 2154 112.2254 20585(205) 22636.1562 846.5679 - 2155 112.2754 16993(179) 19309.5684 846.7217 - 2156 112.3255 13884(156) 15399.7803 846.8760 - 2157 112.3754 11034(134) 11606.7520 847.0295 - 2158 112.4254 8939(118) 8347.1084 847.1835 - 2159 112.4754 6870(100) 5834.2856 847.3373 - 2160 112.5253 5417(87) 4064.3359 847.4910 - 2161 112.5752 4289(75) 2911.8374 847.6447 - 2162 112.6252 3281(65) 2208.1875 847.7983 - 2163 112.6752 2713(58) 1796.1775 847.9525 - 2164 112.7252 2158(50) 1554.8884 848.1061 - 2165 112.7751 1793(45) 1412.5759 848.2598 - 2166 112.8249 1525(41) 1321.1387 848.4129 - 2167 112.8750 1329(38) 1256.1727 848.5670 - 2168 112.9250 1235(37) 1206.5621 848.7210 - 2169 112.9749 1058(34) 1166.6613 848.8745 - 2170 113.0478 1072(34) 1119.8995 849.0985 - 2171 113.0979 1043(33) 1093.6184 849.2525 - 2172 113.1480 1036(33) 1071.0402 849.4064 - 2173 113.1981 1036(33) 1051.4740 849.5605 - 2174 113.2480 996(33) 1034.4784 849.7140 - 2175 113.2980 1020(33) 1019.5862 849.8675 - 2176 113.3481 1026(33) 1006.4417 850.0213 - 2177 113.3981 981(32) 994.8293 850.1749 - 2178 113.4481 1002(33) 984.5079 850.3287 - 2179 113.4980 975(32) 975.3378 850.4816 - 2180 113.5480 1009(33) 967.0987 850.6353 - 2181 113.5981 982(32) 959.6932 850.7889 - 2182 113.6480 964(32) 953.0500 850.9421 - 2183 113.6980 1005(33) 947.0291 851.0955 - 2184 113.7479 967(32) 941.5817 851.2487 - 2185 113.7979 957(32) 936.6379 851.4018 - 2186 113.8478 947(32) 932.1382 851.5548 - 2187 113.8978 934(32) 928.0322 851.7080 - 2188 113.9478 965(32) 924.2762 851.8613 - 2189 113.9978 975(32) 920.8414 852.0143 - 2190 114.0477 986(33) 917.6971 852.1672 - 2191 114.0975 975(32) 914.8199 852.3196 - 2192 114.1475 955(32) 912.1603 852.4730 - 2193 114.1976 930(32) 909.7150 852.6262 - 2194 114.2475 971(32) 907.4737 852.7789 - 2195 114.2810 888(31) 906.0692 852.8813 - 2196 114.3311 965(33) 904.1075 853.0345 - 2197 114.3812 1004(33) 902.3022 853.1876 - 2198 114.4313 992(33) 900.6400 853.3407 - 2199 114.4812 1044(34) 899.1138 853.4933 - 2200 114.5312 951(32) 897.7095 853.6459 - 2201 114.5813 948(32) 896.4173 853.7987 - 2202 114.6313 1011(33) 895.2332 853.9515 - 2203 114.6813 921(32) 894.1497 854.1041 - 2204 114.7312 974(33) 893.1645 854.2562 - 2205 114.7812 1032(34) 892.2665 854.4087 - 2206 114.8313 930(32) 891.4535 854.5613 - 2207 114.8812 945(32) 890.7263 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878.0689 - 2372 123.1090 856(29) 934.2028 878.1973 - 2373 123.1591 895(30) 931.3045 878.3253 - 2374 123.2091 835(29) 928.8022 878.4528 - 2375 123.2590 867(30) 926.6338 878.5800 - 2376 123.3091 861(30) 924.7513 878.7073 - 2377 123.3591 826(29) 923.1245 878.8342 - 2378 123.4092 861(29) 921.7209 878.9609 - 2379 123.4590 885(30) 920.5200 879.0869 - 2380 123.5091 896(30) 921.6451 879.2130 - 2381 123.5592 843(29) 920.7792 879.3390 - 2382 123.6090 809(29) 920.0604 879.4643 - 2383 123.6590 839(29) 919.4692 879.5896 - 2384 123.7090 878(30) 918.9984 879.7145 - 2385 123.7589 872(30) 918.6374 879.8392 - 2386 123.8088 879(30) 918.3781 879.9636 - 2387 123.8588 894(30) 918.2137 880.0876 - 2388 123.9088 892(30) 918.1396 880.2117 - 2389 123.9588 851(29) 918.1508 880.3354 - 2390 124.0087 857(29) 918.2437 880.4587 - 2391 124.0585 877(30) 918.4139 880.5814 - 2392 124.1086 851(29) 918.6617 880.7045 - 2393 124.1587 892(30) 918.9838 880.8273 - 2394 124.2086 863(30) 919.3786 880.9494 - 2395 124.2547 930(30) 919.8094 881.0623 - 2396 124.3048 912(30) 920.3465 881.1843 - 2397 124.3549 837(29) 920.9570 881.3061 - 2398 124.4050 871(29) 921.6431 881.4277 - 2399 124.4550 934(30) 922.4031 881.5486 - 2400 124.5049 841(29) 923.2408 881.6693 - 2401 124.5550 880(29) 924.1616 881.7898 - 2402 124.6050 874(29) 925.1652 881.9101 - 2403 124.6551 883(30) 926.2563 882.0301 - 2404 124.7049 902(30) 927.4351 882.1494 - 2405 124.7550 907(30) 928.7141 882.2687 - 2406 124.8050 869(29) 930.0972 882.3880 - 2407 124.8549 882(29) 931.5828 882.5064 - 2408 124.9049 881(29) 933.1890 882.6249 - 2409 124.9549 874(29) 934.9178 882.7430 - 2410 125.0048 853(29) 936.7791 882.8607 - 2411 125.0547 938(30) 938.7844 882.9781 - 2412 125.1047 869(29) 940.9471 883.0953 - 2413 125.1547 895(30) 943.2841 883.2123 - 2414 125.2047 885(29) 945.8022 883.3290 - 2415 125.2546 838(29) 948.5209 883.4452 - 2416 125.3044 946(31) 951.4523 883.5607 - 2417 125.3545 899(30) 954.6476 883.6768 - 2418 125.4046 914(30) 958.1122 883.7924 - 2419 125.4545 887(30) 961.8640 883.9073 - 2420 125.4916 951(33) 964.8724 883.9927 - 2421 125.5417 890(32) 969.2469 884.1076 - 2422 125.5918 927(33) 974.0241 884.2221 - 2423 125.6419 954(33) 979.2578 884.3364 - 2424 125.6919 947(33) 984.9860 884.4500 - 2425 125.7418 1020(34) 991.2965 884.5632 - 2426 125.7919 971(34) 998.2718 884.6765 - 2427 125.8419 1075(35) 1005.9969 884.7894 - 2428 125.8920 1080(35) 1014.5783 884.9019 - 2429 125.9418 1065(35) 1024.1115 885.0137 - 2430 125.9918 1012(34) 1034.8174 885.1255 - 2431 126.0419 1085(36) 1046.8687 885.2372 - 2432 126.0918 1182(37) 1060.4222 885.3481 - 2433 126.1418 1042(34) 1075.8472 885.4590 - 2434 126.1918 1228(38) 1093.4097 885.5694 - 2435 126.2417 1231(38) 1113.5559 885.6794 - 2436 126.2916 1265(38) 1136.7977 885.7891 - 2437 126.3416 1255(38) 1163.8506 885.8986 - 2438 126.3916 1375(40) 1195.6576 886.0079 - 2439 126.4416 1323(39) 1233.4421 886.1166 - 2440 126.4915 1346(39) 1279.3860 886.2251 - 2441 126.5413 1351(39) 1337.1433 886.3328 - 2442 126.5914 1428(40) 1414.9880 886.4408 - 2443 126.6414 1350(39) 1527.8562 886.5485 - 2444 126.6913 1414(40) 1704.3595 886.6555 - 2445 126.7360 1475(41) 1958.1233 886.7510 - 2446 126.7861 1663(43) 2420.4272 886.8577 - 2447 126.8362 2299(52) 3182.9111 886.9641 - 2448 126.8863 3721(67) 4374.5869 887.0702 - 2449 126.9363 6158(91) 6105.1040 887.1756 - 2450 126.9862 9434(119) 8424.7012 887.2806 - 2451 127.0363 13023(148) 11256.6611 887.3856 - 2452 127.0863 16152(175) 14334.2012 887.4902 - 2453 127.1364 18042(186) 17191.1113 887.5944 - 2454 127.1862 18859(191) 19188.1152 887.6978 - 2455 127.2362 18146(186) 19739.3418 887.8013 - 2456 127.2863 16165(170) 18638.6289 887.9045 - 2457 127.3362 13924(153) 16272.8047 888.0069 - 2458 127.3862 11463(134) 13277.3760 888.1093 - 2459 127.4362 9516(121) 10251.7588 888.2112 - 2460 127.4861 7800(107) 7579.6743 888.3127 - 2461 127.5360 6362(94) 5459.7070 888.4138 - 2462 127.5860 5300(86) 3923.2017 888.5146 - 2463 127.6360 4401(77) 2892.2378 888.6152 - 2464 127.6860 3541(67) 2244.8423 888.7153 - 2465 127.7359 2981(61) 1854.7297 888.8149 - 2466 127.7857 2502(55) 1622.1101 888.9139 - 2467 127.8358 2071(50) 1477.9402 889.0132 - 2468 127.8858 1760(46) 1383.2205 889.1120 - 2469 127.9357 1433(40) 1315.7705 889.2101 - 2470 128.0012 1280(33) 1250.1121 889.3383 - 2471 128.0513 1163(31) 1210.6801 889.4359 - 2472 128.1013 1116(31) 1177.7592 889.5331 - 2473 128.1515 1049(30) 1149.8193 889.6300 - 2474 128.2014 1027(29) 1125.9624 889.7262 - 2475 128.2514 874(27) 1105.3705 889.8220 - 2476 128.3014 1001(29) 1087.4424 889.9177 - 2477 128.3515 895(27) 1071.7993 890.0129 - 2478 128.4015 930(28) 1058.0659 890.1077 - 2479 128.4514 906(27) 1045.9904 890.2018 - 2480 128.5014 945(28) 1035.2560 890.2958 - 2481 128.5515 911(27) 1025.6992 890.3896 - 2482 128.6013 861(27) 1017.2038 890.4826 - 2483 128.6514 900(27) 1009.5699 890.5754 - 2484 128.7013 950(28) 1002.7198 890.6678 - 2485 128.7513 867(27) 996.5512 890.7596 - 2486 128.8012 875(27) 990.9787 890.8511 - 2487 128.8511 928(28) 985.9303 890.9423 - 2488 128.9012 893(27) 981.3422 891.0332 - 2489 128.9511 906(27) 977.1800 891.1235 - 2490 129.0011 935(28) 973.3934 891.2135 - 2491 129.0508 861(27) 969.9509 891.3027 - 2492 129.1009 888(27) 966.7897 891.3920 - 2493 129.1510 913(27) 963.9022 891.4810 - 2494 129.2009 912(28) 961.2726 891.5692 - 2495 129.2781 932(30) 957.6373 891.7048 - 2496 129.3282 914(30) 955.5334 891.7924 - 2497 129.3783 817(28) 953.6125 891.8795 - 2498 129.4284 972(31) 951.8555 891.9661 - 2499 129.4783 940(30) 950.2570 892.0521 - 2500 129.5283 886(29) 948.8003 892.1377 - 2501 129.5784 897(30) 947.4725 892.2231 - 2502 129.6284 895(30) 946.2701 892.3079 - 2503 129.6785 928(30) 945.1830 892.3925 - 2504 129.7283 874(29) 944.2095 892.4761 - 2505 129.7783 880(29) 943.3352 892.5598 - 2506 129.8284 948(30) 942.5586 892.6429 - 2507 129.8783 912(30) 941.8778 892.7255 - 2508 129.9283 837(28) 941.2859 892.8078 - 2509 129.9783 869(29) 940.7806 892.8895 - 2510 130.0282 933(30) 940.3596 892.9708 - 2511 130.0781 984(31) 940.0204 893.0516 - 2512 130.1281 915(30) 939.7610 893.1321 - 2513 130.1781 931(30) 939.5803 893.2123 - 2514 130.2281 938(30) 939.4781 893.2919 - 2515 130.2780 887(29) 939.4542 893.3710 - 2516 130.3278 992(31) 939.5084 893.4493 - 2517 130.3779 886(29) 939.6415 893.5278 - 2518 130.4279 1028(32) 939.8558 893.6058 - 2519 130.4778 907(30) 940.1514 893.6831 - 2520 130.5279 938(34) 940.5330 893.7601 - 2521 130.5780 950(35) 941.0026 893.8368 - 2522 130.6280 1006(36) 941.5627 893.9130 - 2523 130.6781 929(34) 942.2197 893.9888 - 2524 130.7281 937(34) 942.9750 894.0638 - 2525 130.7781 948(35) 943.8367 894.1385 - 2526 130.8281 991(36) 944.8133 894.2128 - 2527 130.8782 896(33) 945.9113 894.2867 - 2528 130.9282 952(35) 947.1398 894.3600 - 2529 130.9781 913(34) 948.5038 894.4327 - 2530 131.0281 933(34) 950.0234 894.5052 - 2531 131.0782 924(34) 951.7140 894.5772 - 2532 131.1280 921(34) 953.5778 894.6485 - 2533 131.1780 918(34) 955.6465 894.7195 - 2534 131.2280 947(34) 957.9371 894.7901 - 2535 131.2779 890(34) 960.4701 894.8599 - 2536 131.3279 887(33) 963.2770 894.9294 - 2537 131.3778 905(34) 966.3899 894.9985 - 2538 131.4278 928(34) 969.8564 895.0672 - 2539 131.4778 920(34) 973.7097 895.1354 - 2540 131.5278 891(33) 978.0007 895.2029 - 2541 131.5775 983(35) 982.7811 895.2698 - 2542 131.6276 946(35) 988.1718 895.3367 - 2543 131.6777 903(34) 994.2305 895.4030 - 2544 131.7276 989(35) 1001.0500 895.4687 - 2545 131.7599 994(37) 1005.9319 895.5109 - 2546 131.8100 976(36) 1014.3480 895.5759 - 2547 131.8600 932(35) 1023.9537 895.6405 - 2548 131.9101 977(36) 1034.9828 895.7047 - 2549 131.9601 1051(38) 1047.6714 895.7681 - 2550 132.0101 952(36) 1062.4658 895.8311 - 2551 132.0601 1073(38) 1079.9456 895.8936 - 2552 132.1102 1022(37) 1101.0168 895.9556 - 2553 132.1602 1081(38) 1127.3097 896.0172 - 2554 132.2101 1060(38) 1152.6355 896.0779 - 2555 132.2601 1090(39) 1201.1191 896.1385 - 2556 132.3102 1065(38) 1273.7500 896.1987 - 2557 132.3600 1105(39) 1386.9114 896.2579 - 2558 132.4100 1199(40) 1567.8083 896.3170 - 2559 132.4600 1364(43) 1852.6453 896.3754 - 2560 132.5099 1909(52) 2286.1289 896.4332 - 2561 132.5598 2815(65) 2913.5850 896.4906 - 2562 132.6098 4072(80) 3767.0371 896.5475 - 2563 132.6599 5513(96) 4850.6162 896.6040 - 2564 132.7098 7280(115) 6113.5820 896.6599 - 2565 132.7598 8354(125) 7447.3394 896.7152 - 2566 132.8095 9299(134) 8676.7861 896.7698 - 2567 132.8596 9298(134) 9585.7734 896.8243 - 2568 132.9097 9115(132) 9942.3535 896.8782 - 2569 132.9596 8748(128) 9644.2559 896.9314 - 2570 133.0076 8083(121) 8821.3750 896.9822 - 2571 133.0577 6827(109) 7612.7661 897.0345 - 2572 133.1078 5871(99) 6277.7349 897.0864 - 2573 133.1579 4872(89) 4995.8486 897.1378 - 2574 133.2078 4314(83) 3889.3479 897.1884 - 2575 133.2578 3623(75) 3006.2725 897.2385 - 2576 133.3079 3110(69) 2351.2505 897.2883 - 2577 133.3579 2799(65) 1896.0222 897.3374 - 2578 133.4079 2312(58) 1595.8250 897.3860 - 2579 133.4578 2078(55) 1405.5494 897.4338 - 2580 133.5078 1859(52) 1285.8958 897.4813 - 2581 133.5579 1713(50) 1209.6594 897.5283 - 2582 133.6078 1532(46) 1159.2542 897.5746 - 2583 133.6578 1271(42) 1123.4298 897.6205 - 2584 133.7077 1203(41) 1096.3566 897.6658 - 2585 133.7577 1156(40) 1074.7546 897.7106 - 2586 133.8076 1127(39) 1056.8674 897.7546 - 2587 133.8575 922(36) 1041.7175 897.7982 - 2588 133.9076 1012(37) 1028.6760 897.8414 - 2589 133.9576 980(37) 1017.3867 897.8839 - 2590 134.0075 978(37) 1007.5442 897.9259 - 2591 134.0573 949(36) 998.9265 897.9671 - 2592 134.1073 906(35) 991.2742 898.0081 - 2593 134.1574 986(37) 984.4952 898.0485 - 2594 134.2073 962(36) 978.4738 898.0881 - 2595 134.2746 921(34) 971.3536 898.1407 - 2596 134.3247 971(35) 966.6795 898.1793 - 2597 134.3748 926(34) 962.4688 898.2171 - 2598 134.4249 911(34) 958.6586 898.2545 - 2599 134.4748 983(36) 955.2126 898.2912 - 2600 134.5248 916(34) 952.0789 898.3273 - 2601 134.5748 988(35) 949.2113 898.3629 - 2602 134.6249 950(35) 946.5906 898.3979 - 2603 134.6749 965(35) 944.1896 898.4324 - 2604 134.7248 960(35) 941.9899 898.4662 - 2605 134.7748 910(34) 939.9566 898.4994 - 2606 134.8249 913(34) 938.0807 898.5321 - 2607 134.8748 930(34) 936.3517 898.5641 - 2608 134.9248 978(35) 934.7463 898.5956 - 2609 134.9747 879(34) 933.2595 898.6266 - 2610 135.0247 910(34) 931.8765 898.6569 - 2611 135.0746 958(35) 930.5907 898.6865 - 2612 135.1245 1000(35) 929.3897 898.7156 - 2613 135.1746 916(34) 928.2678 898.7443 - 2614 135.2245 978(35) 927.2200 898.7722 - 2615 135.2745 970(35) 926.2392 898.7996 - 2616 135.3243 931(34) 925.3229 898.8262 - 2617 135.3743 892(33) 924.4575 898.8524 - 2618 135.4244 878(33) 923.6450 898.8780 - 2619 135.4743 894(34) 922.8829 898.9028 - 2620 135.5226 937(30) 922.1870 898.9265 - 2621 135.5727 897(29) 921.5060 898.9503 - 2622 135.6228 970(31) 920.8644 898.9735 - 2623 135.6729 931(30) 920.2576 898.9960 - 2624 135.7229 917(30) 919.6852 899.0179 - 2625 135.7728 889(29) 919.1437 899.0392 - 2626 135.8229 965(30) 918.6300 899.0600 - 2627 135.8729 905(30) 918.1428 899.0801 - 2628 135.9230 919(30) 917.6810 899.0996 - 2629 135.9728 940(30) 917.2435 899.1184 - 2630 136.0228 866(29) 916.8265 899.1367 - 2631 136.0729 898(29) 916.4293 899.1543 - 2632 136.1228 948(30) 916.0529 899.1713 - 2633 136.1728 939(30) 915.6927 899.1875 - 2634 136.2228 925(30) 915.3503 899.2032 - 2635 136.2727 967(31) 915.0236 899.2183 - 2636 136.3226 1011(31) 914.7117 899.2328 - 2637 136.3726 941(30) 914.4132 899.2466 - 2638 136.4226 969(31) 914.1278 899.2598 - 2639 136.4726 942(30) 913.8550 899.2723 - 2640 136.5225 895(29) 913.5941 899.2844 - 2641 136.5723 897(29) 913.3445 899.2955 - 2642 136.6224 902(29) 913.1041 899.3062 - 2643 136.6724 912(30) 912.8735 899.3162 - 2644 136.7224 979(31) 912.6530 899.3255 - 2645 136.7580 941(30) 912.5005 899.3317 - 2646 136.8081 981(30) 912.2938 899.3401 - 2647 136.8582 989(30) 912.0953 899.3477 - 2648 136.9083 925(29) 911.9041 899.3547 - 2649 136.9583 970(30) 911.7206 899.3609 - 2650 137.0082 929(29) 911.5438 899.3666 - 2651 137.0583 902(29) 911.3731 899.3715 - 2652 137.1083 908(29) 911.2084 899.3758 - 2653 137.1584 903(29) 911.0497 899.3795 - 2654 137.2082 893(29) 910.8970 899.3826 - 2655 137.2582 916(29) 910.7489 899.3848 - 2656 137.3083 928(29) 911.3529 899.3865 - 2657 137.3582 926(29) 911.2231 899.3875 - 2658 137.4082 954(30) 911.0977 899.3879 - 2659 137.4582 940(30) 910.9766 899.3876 - 2660 137.5081 951(30) 910.8597 899.3865 - 2661 137.5580 941(29) 910.7469 899.3848 - 2662 137.6080 900(29) 910.6379 899.3825 - 2663 137.6580 939(29) 910.5322 899.3795 - 2664 137.7080 924(29) 910.4300 899.3758 - 2665 137.7579 949(30) 910.3312 899.3713 - 2666 137.8077 952(30) 910.2358 899.3663 - 2667 137.8578 945(30) 910.1429 899.3605 - 2668 137.9078 874(28) 910.0529 899.3541 - 2669 137.9577 890(29) 909.9659 899.3470 - 2670 137.9958 903(31) 909.9011 899.3411 - 2671 138.0459 924(31) 909.8184 899.3328 - 2672 138.0960 895(31) 909.7380 899.3237 - 2673 138.1461 964(32) 909.6599 899.3139 - 2674 138.1961 932(32) 909.5842 899.3035 - 2675 138.2460 915(31) 909.5107 899.2925 - 2676 138.2961 912(31) 909.4391 899.2806 - 2677 138.3461 943(32) 909.3694 899.2681 - 2678 138.3962 948(32) 909.3016 899.2549 - 2679 138.4460 930(31) 904.9069 899.2410 - 2680 138.4960 936(32) 904.9196 899.2264 - 2681 138.5461 985(33) 904.9320 899.2110 - 2682 138.5960 915(31) 904.9439 899.1949 - 2683 138.6460 950(32) 904.9556 899.1783 - 2684 138.6960 899(31) 904.9667 899.1608 - 2685 138.7459 910(31) 904.9777 899.1427 - 2686 138.7958 996(33) 904.9880 899.1237 - 2687 138.8458 907(31) 904.9982 899.1042 - 2688 138.8958 926(31) 905.0079 899.0838 - 2689 138.9458 962(32) 905.0173 899.0627 - 2690 138.9957 979(32) 905.0264 899.0411 - 2691 139.0455 931(32) 905.0350 899.0186 - 2692 139.0956 974(32) 905.0435 898.9954 - 2693 139.1456 950(32) 905.0515 898.9714 - 2694 139.1955 937(32) 905.0592 898.9468 - 2695 139.2425 953(34) 905.0662 898.9229 - 2696 139.2926 906(33) 905.0734 898.8967 - 2697 139.3426 926(33) 905.0803 898.8699 - 2698 139.3927 886(33) 905.0869 898.8422 - 2699 139.4427 907(33) 905.0931 898.8139 - 2700 139.4927 888(33) 905.0992 898.7849 - 2701 139.5427 966(34) 905.1051 898.7551 - 2702 139.5928 914(33) 905.1105 898.7244 - 2703 139.6428 934(34) 905.1160 898.6932 - 2704 139.6927 896(33) 905.1210 898.6613 - 2705 139.7427 950(34) 905.1260 898.6285 - 2706 139.7928 975(34) 905.1307 898.5948 - 2707 139.8426 933(34) 905.1352 898.5606 - 2708 139.8927 954(34) 905.1396 898.5256 - 2709 139.9426 944(34) 905.1438 898.4898 - 2710 139.9925 945(34) 905.1479 898.4533 - 2711 140.0424 927(33) 905.1518 898.4160 - 2712 140.0924 971(34) 905.1558 898.3781 - 2713 140.1425 930(33) 905.1595 898.3391 - 2714 140.1924 1020(35) 905.1632 898.2996 - 2715 140.2424 927(33) 905.1669 898.2592 - 2716 140.2921 943(34) 905.1706 898.2183 - 2717 140.3422 961(34) 905.1742 898.1763 - 2718 140.3923 997(35) 905.1778 898.1335 - 2719 140.4422 907(33) 905.1815 898.0901 - 2720 140.5144 947(32) 905.1868 898.0259 - 2721 140.5645 940(32) 905.1907 897.9805 - 2722 140.6146 910(32) 907.4927 897.9344 - 2723 140.6647 890(31) 907.5126 897.8873 - 2724 140.7146 1018(34) 907.5329 897.8398 - 2725 140.7646 968(33) 907.5533 897.7912 - 2726 140.8147 925(32) 907.5743 897.7419 - 2727 140.8647 934(32) 907.5958 897.6918 - 2728 140.9147 923(32) 907.6176 897.6408 - 2729 140.9646 982(33) 907.6401 897.5895 - 2730 141.0146 902(32) 907.6629 897.5369 - 2731 141.0647 975(33) 907.6865 897.4836 - 2732 141.1146 955(33) 907.7106 897.4296 - 2733 141.1646 935(32) 907.7355 897.3749 - 2734 141.2146 906(32) 907.7610 897.3192 - 2735 141.2645 905(32) 907.7873 897.2628 - 2736 141.3144 888(32) 907.8143 897.2056 - 2737 141.3644 899(32) 907.8425 897.1477 - 2738 141.4144 949(33) 907.8714 897.0887 - 2739 141.4644 952(32) 907.9014 897.0291 - 2740 141.5143 900(32) 907.9326 896.9688 - 2741 141.5641 916(32) 907.9646 896.9077 - 2742 141.6142 967(33) 907.9980 896.8455 - 2743 141.6642 901(32) 908.0328 896.7824 - 2744 141.7141 862(31) 908.0688 896.7189 - 2745 141.7635 896(30) 908.1060 896.6550 - 2746 141.8137 938(31) 908.1450 896.5894 - 2747 141.8637 903(31) 908.1856 896.5231 - 2748 141.9138 901(30) 908.2281 896.4559 - 2749 141.9638 924(31) 908.2722 896.3881 - 2750 142.0137 918(31) 908.3182 896.3194 - 2751 142.0638 935(31) 908.3664 896.2498 - 2752 142.1138 914(31) 908.4167 896.1793 - 2753 142.1639 946(31) 908.4695 896.1082 - 2754 142.2137 883(30) 908.5242 896.0361 - 2755 142.2638 924(31) 908.5818 895.9633 - 2756 142.3138 955(31) 908.6423 895.8895 - 2757 142.3637 878(30) 908.7053 895.8151 - 2758 142.4137 871(30) 908.7714 895.7396 - 2759 142.4637 915(31) 908.8409 895.6635 - 2760 142.5136 952(31) 908.9136 895.5864 - 2761 142.5636 880(30) 908.9899 895.5085 - 2762 142.6135 976(32) 909.0701 895.4297 - 2763 142.6635 961(31) 909.1545 895.3499 - 2764 142.7135 973(32) 909.2434 895.2695 - 2765 142.7634 919(31) 909.3365 895.1882 - 2766 142.8132 975(32) 909.4343 895.1064 - 2767 142.8633 921(31) 909.5378 895.0231 - 2768 142.9134 970(32) 909.6469 894.9390 - 2769 142.9633 987(32) 909.7615 894.8544 - 2770 142.9993 908(32) 909.8480 894.7925 - 2771 143.0495 970(33) 909.9740 894.7059 - 2772 143.0995 956(32) 910.1069 894.6188 - 2773 143.1496 953(32) 910.2472 894.5303 - 2774 143.1996 976(33) 910.3951 894.4415 - 2775 143.2495 1025(34) 910.5513 894.3517 - 2776 143.2996 962(33) 910.7170 894.2609 - 2777 143.3496 877(31) 910.8921 894.1691 - 2778 143.3997 963(33) 911.0776 894.0766 - 2779 143.4495 947(32) 911.2734 893.9835 - 2780 143.4996 970(33) 911.4816 893.8892 - 2781 143.5496 902(32) 911.7027 893.7939 - 2782 143.5995 912(32) 911.9364 893.6981 - 2783 143.6495 957(32) 912.1857 893.6012 - 2784 143.6995 910(31) 912.4498 893.5034 - 2785 143.7494 972(33) 912.7308 893.4048 - 2786 143.7993 910(32) 913.0300 893.3053 - 2787 143.8493 915(32) 913.3492 893.2049 - 2788 143.8993 830(30) 913.6898 893.1034 - 2789 143.9493 876(31) 914.0530 893.0012 - 2790 143.9992 915(32) 914.4409 892.8981 - 2791 144.0490 958(32) 914.8546 892.7944 - 2792 144.0991 971(33) 915.2996 892.6891 - 2793 144.1492 870(31) 915.7770 892.5831 - 2794 144.1991 932(32) 916.2874 892.4764 - 2795 144.2474 841(30) 916.8180 892.3723 - 2796 144.2975 881(31) 917.4090 892.2634 - 2797 144.3476 902(31) 918.0447 892.1536 - 2798 144.3977 937(32) 918.7314 892.0428 - 2799 144.4476 905(31) 919.4716 891.9315 - 2800 144.4976 964(32) 920.2711 891.8192 - 2801 144.5477 870(30) 921.1403 891.7058 - 2802 144.5977 907(31) 922.0828 891.5916 - 2803 144.6477 896(31) 923.1085 891.4763 - 2804 144.6976 868(30) 924.2225 891.3606 - 2805 144.7476 905(31) 925.4434 891.2435 - 2806 144.7977 937(32) 926.7832 891.1254 - 2807 144.8476 900(31) 928.2509 891.0067 - 2808 144.8976 861(30) 929.8801 890.8868 - 2809 144.9475 946(32) 931.6899 890.7663 - 2810 144.9975 873(30) 933.7245 890.6448 - 2811 145.0474 934(32) 936.0422 890.5223 - 2812 145.0973 937(32) 938.7305 890.3988 - 2813 145.1474 908(31) 941.9219 890.2742 - 2814 145.1973 934(32) 945.7950 890.1487 - 2815 145.2473 959(32) 950.6309 890.0225 - 2816 145.2971 1018(33) 956.8174 889.8956 - 2817 145.3471 914(31) 964.9747 889.7670 - 2818 145.3972 953(32) 975.8706 889.6376 - 2819 145.4471 942(32) 990.4856 889.5074 - 2820 145.5100 1013(35) 1016.3443 889.3422 - 2821 145.5601 921(33) 1044.9298 889.2095 - 2822 145.6102 1048(36) 1082.7581 889.0760 - 2823 145.6603 1051(35) 1132.0463 888.9413 - 2824 145.7102 1101(36) 1194.7737 888.8061 - 2825 145.7602 1198(38) 1273.0669 888.6698 - 2826 145.8102 1429(42) 1368.6967 888.5323 - 2827 145.8603 1548(44) 1482.0613 888.3939 - 2828 145.9103 1700(46) 1612.9351 888.2545 - 2829 145.9602 1898(49) 1758.7554 888.1147 - 2830 146.0102 2125(52) 1917.2946 887.9734 - 2831 146.0603 2190(53) 2082.6982 887.8309 - 2832 146.1102 2311(54) 2247.4229 887.6880 - 2833 146.1602 2478(56) 2403.6914 887.5438 - 2834 146.2101 2516(57) 2540.9170 887.3987 - 2835 146.2601 2732(60) 2648.6746 887.2527 - 2836 146.3100 2677(59) 2717.2930 887.1058 - 2837 146.3599 2798(60) 2739.7385 886.9578 - 2838 146.4100 2813(60) 2713.4014 886.8085 - 2839 146.4599 2502(56) 2641.3047 886.6585 - 2840 146.5099 2342(55) 2530.6904 886.5074 - 2841 146.5596 2358(55) 2392.0444 886.3559 - 2842 146.6097 2124(52) 2234.4824 886.2025 - 2843 146.6598 1970(49) 2068.7598 886.0482 - 2844 146.7097 1818(47) 1904.1790 885.8932 - 2845 146.7593 1641(44) 1747.5295 885.7382 - 2846 146.8094 1578(43) 1601.8450 885.5806 - 2847 146.8595 1516(43) 1472.0653 885.4222 - 2848 146.9096 1360(40) 1359.7676 885.2626 - 2849 146.9596 1369(40) 1265.6700 885.1025 - 2850 147.0095 1285(39) 1188.4611 884.9412 - 2851 147.0596 1200(37) 1126.6351 884.7787 - 2852 147.1096 1149(37) 1078.2657 884.6152 - 2853 147.1597 1216(38) 1041.1429 884.4508 - 2854 147.2095 1140(36) 1013.1990 884.2858 - 2855 147.2595 1033(35) 992.2328 884.1193 - 2856 147.3096 985(34) 976.6437 883.9516 - 2857 147.3595 997(34) 965.0978 883.7834 - 2858 147.4095 970(34) 956.4274 883.6139 - 2859 147.4595 1017(34) 949.8281 883.4433 - 2860 147.5094 974(34) 944.6990 883.2720 - 2861 147.5593 1018(35) 940.6025 883.0996 - 2862 147.6093 975(34) 937.2335 882.9261 - 2863 147.6593 941(33) 934.3879 882.7511 - 2864 147.7093 995(34) 931.9390 882.5754 - 2865 147.7592 972(34) 929.7885 882.3987 - 2866 147.8090 927(33) 927.8819 882.2217 - 2867 147.8591 942(33) 926.1545 882.0424 - 2868 147.9091 933(33) 924.5923 881.8621 - 2869 147.9590 885(32) 923.1739 881.6814 - 2870 148.0009 997(32) 922.0773 881.5288 - 2871 148.0510 1008(32) 920.8668 881.3454 - 2872 148.1011 999(32) 919.7558 881.1609 - 2873 148.1512 981(31) 918.7319 880.9753 - 2874 148.2012 961(31) 917.7903 880.7893 - 2875 148.2511 979(31) 916.9205 880.6021 - 2876 148.3012 981(31) 916.1141 880.4135 - 2877 148.3512 983(31) 915.3673 880.2238 - 2878 148.4013 974(31) 914.6750 880.0332 - 2879 148.4511 941(31) 914.0345 879.8421 - 2880 148.5011 991(31) 913.4380 879.6493 - 2881 148.5512 993(32) 912.8824 879.4551 - 2882 148.6011 970(31) 912.3682 879.2606 - 2883 148.6511 980(31) 911.8884 879.0646 - 2884 148.7010 975(31) 911.4428 878.8679 - 2885 148.7510 986(31) 911.0283 878.6697 - 2886 148.8009 1020(32) 910.6429 878.4708 - 2887 148.8509 955(31) 910.2846 878.2707 - 2888 148.9009 1033(32) 909.9511 878.0690 - 2889 148.9509 958(31) 909.6422 877.8667 - 2890 149.0008 1008(32) 909.3562 877.6632 - 2891 149.0506 1006(32) 909.0923 877.4593 - 2892 149.1007 976(31) 908.8476 877.2531 - 2893 149.1507 1039(32) 908.6225 877.0459 - 2894 149.2006 954(31) 908.4165 876.8383 - 2895 149.2492 1021(32) 908.2334 876.6351 - 2896 149.2993 971(31) 908.0615 876.4246 - 2897 149.3493 1014(32) 907.9059 876.2128 - 2898 149.3994 951(31) 907.7664 875.9998 - 2899 149.4494 990(32) 907.6428 875.7863 - 2900 149.4994 1045(33) 907.5343 875.5716 - 2901 149.5494 1012(32) 907.4404 875.3557 - 2902 149.5995 995(32) 907.3610 875.1383 - 2903 149.6495 938(31) 907.2958 874.9201 - 2904 149.6994 936(31) 907.2445 874.7012 - 2905 149.7494 970(31) 907.2070 874.4810 - 2906 149.7995 966(31) 907.1831 874.2589 - 2907 149.8493 955(31) 907.1727 874.0368 - 2908 149.8994 914(30) 907.1758 873.8129 - 2909 149.9493 872(30) 907.1925 873.5882 - 2910 149.9992 933(31) 907.2224 873.3622 - 2911 150.0492 885(30) 907.2658 873.1353 - 2912 150.0991 945(31) 907.3228 872.9071 - 2913 150.1492 911(30) 907.3940 872.6775 - 2914 150.1991 949(31) 907.4789 872.4468 - 2915 150.2491 937(31) 907.5778 872.2153 - 2916 150.2988 927(31) 907.6904 871.9833 - 2917 150.3489 923(31) 907.8184 871.7488 - 2918 150.3990 924(31) 907.9612 871.5132 - 2919 150.4489 935(31) 908.1190 871.2772 - 2920 150.4855 867(28) 908.2440 871.1032 - 2921 150.5356 890(29) 908.4296 870.8644 - 2922 150.5856 878(29) 908.6312 870.6243 - 2923 150.6357 918(29) 908.8496 870.3827 - 2924 150.6857 911(29) 909.0848 870.1410 - 2925 150.7357 880(29) 909.3377 869.8981 - 2926 150.7857 824(28) 909.6095 869.6533 - 2927 150.8358 826(28) 909.8998 869.4076 - 2928 150.8858 932(29) 910.2100 869.1605 - 2929 150.9357 875(29) 910.5392 868.9134 - 2930 150.9857 890(29) 910.8907 868.6639 - 2931 151.0358 872(28) 911.2644 868.4133 - 2932 151.0856 868(29) 911.6599 868.1625 - 2933 151.1357 886(29) 912.0798 867.9098 - 2934 151.1856 903(29) 912.5235 867.6560 - 2935 151.2355 902(29) 912.9935 867.4012 - 2936 151.2854 895(29) 913.4897 867.1455 - 2937 151.3354 823(28) 914.0152 866.8882 - 2938 151.3855 866(28) 914.5706 866.6293 - 2939 151.4354 837(28) 915.1553 866.3696 - 2940 151.4854 880(29) 915.7729 866.1088 - 2941 151.5351 868(28) 916.4221 865.8479 - 2942 151.5852 845(28) 917.1105 865.5837 - 2943 151.6353 877(29) 917.8367 865.3188 - 2944 151.6852 849(28) 918.5988 865.0533 - 2945 151.7398 875(28) 919.4811 864.7613 - 2946 151.7899 887(29) 920.3366 864.4923 - 2947 151.8400 883(29) 921.2385 864.2221 - 2948 151.8901 846(28) 922.1887 863.9507 - 2949 151.9400 874(28) 923.1881 863.6787 - 2950 151.9900 876(28) 924.2421 863.4056 - 2951 152.0401 907(29) 925.3563 863.1306 - 2952 152.0901 843(28) 926.5310 862.8545 - 2953 152.1401 844(28) 927.7697 862.5772 - 2954 152.1900 874(28) 929.0732 862.2998 - 2955 152.2400 884(29) 930.4534 862.0201 - 2956 152.2901 899(29) 931.9119 861.7388 - 2957 152.3400 859(28) 933.4485 861.4575 - 2958 152.3900 884(29) 935.0765 861.1741 - 2959 152.4399 879(28) 936.7962 860.8896 - 2960 152.4899 849(28) 938.6163 860.6044 - 2961 152.5398 883(29) 940.5406 860.3177 - 2962 152.5898 877(28) 942.5825 860.0298 - 2963 152.6398 910(29) 944.7521 859.7400 - 2964 152.6897 868(28) 947.0499 859.4493 - 2965 152.7397 896(29) 949.4962 859.1577 - 2966 152.7895 874(28) 952.0870 858.8655 - 2967 152.8396 891(29) 954.8717 858.5705 - 2968 152.8896 859(28) 957.8461 858.2744 - 2969 152.9395 883(29) 961.0263 857.9777 - 2970 152.9973 930(31) 965.0122 857.6331 - 2971 153.0473 867(30) 968.7760 857.3326 - 2972 153.0974 927(31) 972.8744 857.0311 - 2973 153.1475 930(31) 977.3710 856.7279 - 2974 153.1975 941(31) 982.3264 856.4245 - 2975 153.2474 969(31) 987.8545 856.1198 - 2976 153.2975 906(30) 994.1019 855.8131 - 2977 153.3475 897(30) 1001.2152 855.5054 - 2978 153.3976 921(31) 1009.4221 855.1961 - 2979 153.4474 919(30) 1018.9490 854.8870 - 2980 153.4975 894(30) 1030.2222 854.5754 - 2981 153.5475 878(30) 1043.6353 854.2622 - 2982 153.5974 921(31) 1059.6687 853.9489 - 2983 153.6474 904(30) 1079.0577 853.6334 - 2984 153.6974 932(31) 1102.5206 853.3171 - 2985 153.7473 909(30) 1130.9911 852.9996 - 2986 153.7972 989(32) 1165.5735 852.6809 - 2987 153.8472 929(31) 1207.5576 852.3607 - 2988 153.8972 928(31) 1258.4629 852.0386 - 2989 153.9472 1044(33) 1319.7094 851.7155 - 2990 153.9971 1044(33) 1393.0906 851.3916 - 2991 154.0469 1029(32) 1480.2268 851.0672 - 2992 154.0970 1095(33) 1583.9519 850.7396 - 2993 154.1470 1212(35) 1705.7844 850.4106 - 2994 154.1969 1331(37) 1847.0381 850.0815 - 2995 154.2448 1524(40) 2003.1924 849.7644 - 2996 154.2949 1744(43) 2189.4856 849.4314 - 2997 154.3450 1963(46) 2400.2627 849.0972 - 2998 154.3951 2427(52) 2636.8728 848.7615 - 2999 154.4451 2891(57) 2898.5056 848.4255 - 3000 154.4950 3271(61) 3185.4331 848.0879 - 3001 154.5451 3591(65) 3497.0662 847.7485 - 3002 154.5951 4248(71) 3830.8516 847.4078 - 3003 154.6452 4713(76) 4183.8125 847.0659 - 3004 154.6950 5098(79) 4550.6338 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903.8730 895.4587 + 2758 142.1698 871(30) 903.9256 895.4026 + 2759 142.2198 915(31) 903.9810 895.3459 + 2760 142.2697 952(32) 904.0395 895.2886 + 2761 142.3196 880(31) 904.1013 895.2305 + 2762 142.3696 976(32) 904.1665 895.1716 + 2763 142.4196 961(32) 904.2356 895.1119 + 2764 142.4696 973(32) 904.3086 895.0518 + 2765 142.5195 919(31) 904.3857 894.9907 + 2766 142.5693 975(32) 904.4670 894.9293 + 2767 142.6194 921(31) 904.5536 894.8668 + 2768 142.6694 970(32) 904.6453 894.8035 + 2769 142.7193 987(32) 904.7421 894.7397 + 2770 142.7554 908(32) 904.8157 894.6932 + 2771 142.8055 970(33) 904.9231 894.6279 + 2772 142.8556 956(33) 905.0369 894.5619 + 2773 142.9057 953(33) 905.1578 894.4952 + 2774 142.9557 976(33) 905.2858 894.4280 + 2775 143.0056 1025(34) 905.4217 894.3600 + 2776 143.0557 962(33) 905.5663 894.2911 + 2777 143.1057 877(31) 905.7200 894.2215 + 2778 143.1558 963(33) 905.8835 894.1513 + 2779 143.2056 947(33) 906.0569 894.0806 + 2780 143.2556 970(33) 906.2420 894.0088 + 2781 143.3057 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800.7896 + 3156 162.0584 1002(45) 875.4342 800.3221 + 3157 162.1083 937(43) 875.7273 799.8550 + 3158 162.1583 924(43) 876.0411 799.3855 + 3159 162.2082 926(43) 876.3738 798.9149 + 3160 162.2581 954(43) 876.7271 798.4432 + 3161 162.3081 878(42) 877.1010 797.9700 + 3162 162.3580 905(42) 877.4966 797.4954 + 3163 162.4081 926(43) 877.9146 797.0183 + 3164 162.4580 878(42) 878.3543 796.5408 + 3165 162.5080 858(41) 878.8165 796.0618 + 3166 162.5577 913(43) 879.3007 795.5835 + 3167 162.6078 890(42) 879.8118 795.1002 + 3168 162.6579 927(43) 880.3474 794.6158 + 3169 162.7078 902(42) 880.9067 794.1318 + 3170 162.7678 966(62) 881.6136 793.5482 + 3171 162.8179 905(60) 882.2336 793.0588 + 3172 162.8680 945(61) 882.8812 792.5688 + 3173 162.9181 936(61) 883.5574 792.0764 + 3174 162.9680 957(62) 884.2614 791.5845 + 3175 163.0180 909(60) 884.9957 791.0911 + 3176 163.0680 989(63) 885.7626 790.5950 + 3177 163.1181 923(60) 886.5615 790.0979 + 3178 163.1681 907(60) 887.3941 789.5992 + 3179 163.2180 893(59) 888.2578 789.1010 + 3180 163.2680 912(60) 889.1603 788.5999 + 3181 163.3181 984(63) 890.1008 788.0964 + 3182 163.3680 1061(65) 891.0761 787.5936 + 3183 163.4180 929(61) 892.0942 787.0881 + 3184 163.4679 960(62) 893.1527 786.5817 + 3185 163.5179 968(61) 894.2538 786.0740 + 3186 163.5678 962(62) 895.4003 785.5650 + 3187 163.6177 955(61) 896.5948 785.0544 + 3188 163.6678 916(60) 897.8417 784.5413 + 3189 163.7177 982(63) 899.1387 784.0275 + 3190 163.7677 917(60) 900.4906 783.5125 + 3191 163.8174 920(61) 901.8961 782.9978 + 3192 163.8675 973(62) 903.3720 782.4784 + 3193 163.9176 1058(65) 904.9135 781.9576 + 3194 163.9675 1061(65) 781.4373 781.4373 _pd_proc_number_of_points 3077 loop_ @@ -3244,32 +3244,32 @@ loop_ _refln_F_squared_calc _refln_phase_calc _refln_d_spacing - 1 0 0 6 1 o 2.0233 2.0064 180.00 4.15689 - 1 1 0 12 1 o 1.7809 1.7137 0.00 2.93936 - 1 1 1 8 1 o 4.1556 4.0950 0.00 2.39998 - 2 0 0 6 1 o 5.3285 5.5215 0.00 2.07844 - 2 1 0 24 1 o 0.8833 0.8925 0.00 1.85902 - 2 1 1 24 1 o 1.1419 1.1009 180.00 1.69704 - 2 2 0 12 1 o 0.0000 0.0000 180.00 1.46968 - 2 2 1 24 1 o 10.5214 10.2412 0.00 1.38563 - 3 0 0 6 1 o 7.9656 7.7535 180.00 1.38563 - 3 1 0 24 1 o 7.1858 7.0163 0.00 1.31452 - 3 1 1 24 1 o 0.2708 0.2688 0.00 1.25335 - 2 2 2 8 1 o 5.0173 5.0890 180.00 1.19999 - 3 2 0 24 1 o 0.2254 0.2462 180.00 1.15291 - 3 2 1 48 1 o 0.1408 0.1327 0.00 1.11097 - 4 0 0 6 1 o 12.3533 12.4129 0.00 1.03922 - 3 2 2 24 1 o 2.9689 2.8572 0.00 1.00819 - 4 1 0 24 1 o 0.2340 0.2252 180.00 1.00819 - 4 1 1 24 1 o 0.1148 0.1115 0.00 0.97979 - 3 3 0 12 1 o 15.3946 14.9514 0.00 0.97979 - 3 3 1 24 1 o 0.7809 0.7332 180.00 0.95365 - 4 2 0 24 1 o 1.6421 1.6738 0.00 0.92951 - 4 2 1 48 1 o 2.7485 2.7639 0.00 0.90711 - 3 3 2 24 1 o 2.7703 2.7355 0.00 0.88625 - 4 2 2 24 1 o 0.7210 0.7004 180.00 0.84852 - 4 3 0 24 1 o 3.0832 3.0957 180.00 0.83138 - 5 0 0 6 1 o 0.2240 0.2249 180.00 0.83138 + 1 0 0 6 1 o 2.0221 2.0053 180.00 4.15689 + 1 1 0 12 1 o 1.7684 1.7102 0.00 2.93936 + 1 1 1 8 1 o 4.1038 4.0693 0.00 2.39998 + 2 0 0 6 1 o 5.2589 5.4832 0.00 2.07844 + 2 1 0 24 1 o 0.8715 0.8846 0.00 1.85902 + 2 1 1 24 1 o 1.1259 1.0926 180.00 1.69704 + 2 2 0 12 1 o 0.0001 0.0001 180.00 1.46968 + 2 2 1 24 1 o 10.2484 10.1013 0.00 1.38563 + 3 0 0 6 1 o 7.7662 7.6547 180.00 1.38563 + 3 1 0 24 1 o 6.9950 6.9033 0.00 1.31452 + 3 1 1 24 1 o 0.2604 0.2627 0.00 1.25335 + 2 2 2 8 1 o 4.8650 5.0156 180.00 1.19999 + 3 2 0 24 1 o 0.2114 0.2422 180.00 1.15291 + 3 2 1 48 1 o 0.1288 0.1278 0.00 1.11097 + 4 0 0 6 1 o 11.9425 12.1187 0.00 1.03922 + 3 2 2 24 1 o 2.8713 2.7842 0.00 1.00819 + 4 1 0 24 1 o 0.2311 0.2241 180.00 1.00819 + 4 1 1 24 1 o 0.1112 0.1085 0.00 0.97979 + 3 3 0 12 1 o 14.8896 14.5276 0.00 0.97979 + 3 3 1 24 1 o 0.7582 0.7158 180.00 0.95365 + 4 2 0 24 1 o 1.5886 1.6207 0.00 0.92951 + 4 2 1 48 1 o 2.6554 2.6646 0.00 0.90711 + 3 3 2 24 1 o 2.6789 2.6313 0.00 0.88625 + 4 2 2 24 1 o 0.7043 0.6806 180.00 0.84852 + 4 3 0 24 1 o 2.9894 2.9989 180.00 0.83138 + 5 0 0 6 1 o 0.2193 0.2200 180.00 0.83138 # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_LookUpTable.irf b/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_LookUpTable.irf new file mode 100644 index 000000000..7ca244e38 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_LookUpTable.irf @@ -0,0 +1,128 @@ + Instrumental Resolution Parameters for TOF (numerical look-up table) from: Backscattering Bank (2theta= 144.845) Si- Argonne +! To be used with functions NPROF=9 in FullProf (Res=5) +! This file can be used only for the effective range of d-spacings given in the list +! ---------------------------------------------------- Bank 1 +! Type of profile function: back-to-back expon * pseudo-Voigt +NPROF 9 +! Tof-min(us) step Tof-max(us) +TOFRG 2000.00000 5.00000 29995.00000 +! Dtt1 Dtt2 Dtt_1overD Zero +D2TOF 7476.91016 -1.54000 0.00000 -8.56733 +! TOF-TWOTH of the bank +TWOTH 144.845 +! d-spacing Sigma^2 Gamma Alpha Beta Shift for pattern # 1 +LIST_SIG_GAM_ALF_BET_SHIFT NPOINTS <- Put here the number of points by editing NPOINTS below + 0.26894 7.22354 0.00000 0.87536 2.12186 0.00000 + 0.27027 7.24477 0.00000 0.87106 2.08120 0.00000 + 0.27162 7.26643 0.00000 0.86674 2.04095 0.00000 + 0.27299 7.28852 0.00000 0.86239 2.00109 0.00000 + 0.27438 7.31107 0.00000 0.85802 1.96163 0.00000 + 0.27579 7.33408 0.00000 0.85364 1.92257 0.00000 + 0.27722 7.35757 0.00000 0.84922 1.88392 0.00000 + 0.27904 7.38763 0.00000 0.84368 1.83616 0.00000 + 0.28015 7.40605 0.00000 0.84033 1.80781 0.00000 + 0.28166 7.43107 0.00000 0.83585 1.77035 0.00000 + 0.28473 7.48277 0.00000 0.82681 1.69664 0.00000 + 0.28631 7.50947 0.00000 0.82226 1.66039 0.00000 + 0.28792 7.53678 0.00000 0.81768 1.62454 0.00000 + 0.28955 7.56471 0.00000 0.81307 1.58909 0.00000 + 0.29163 7.60053 0.00000 0.80727 1.54534 0.00000 + 0.29289 7.62252 0.00000 0.80378 1.51938 0.00000 + 0.29505 7.66004 0.00000 0.79791 1.47663 0.00000 + 0.29636 7.68308 0.00000 0.79438 1.45128 0.00000 + 0.29814 7.71445 0.00000 0.78963 1.41784 0.00000 + 0.29995 7.74659 0.00000 0.78486 1.38479 0.00000 + 0.30180 7.77953 0.00000 0.78006 1.35214 0.00000 + 0.30368 7.81328 0.00000 0.77523 1.31989 0.00000 + 0.30608 7.85669 0.00000 0.76915 1.28015 0.00000 + 0.30755 7.88339 0.00000 0.76548 1.25660 0.00000 + 0.30954 7.91981 0.00000 0.76056 1.22555 0.00000 + 0.31157 7.95719 0.00000 0.75560 1.19491 0.00000 + 0.31364 7.99557 0.00000 0.75062 1.16467 0.00000 + 0.31575 8.03498 0.00000 0.74559 1.13482 0.00000 + 0.31791 8.07547 0.00000 0.74054 1.10538 0.00000 + 0.32011 8.11709 0.00000 0.73545 1.07634 0.00000 + 0.32292 8.17077 0.00000 0.72904 1.04060 0.00000 + 0.32465 8.20390 0.00000 0.72516 1.01945 0.00000 + 0.32699 8.24918 0.00000 0.71996 0.99161 0.00000 + 0.32939 8.29580 0.00000 0.71473 0.96417 0.00000 + 0.33184 8.34382 0.00000 0.70945 0.93713 0.00000 + 0.33434 8.39328 0.00000 0.70414 0.91049 0.00000 + 0.33690 8.44427 0.00000 0.69878 0.88426 0.00000 + 0.33952 8.49685 0.00000 0.69339 0.85842 0.00000 + 0.34289 8.56494 0.00000 0.68658 0.82668 0.00000 + 0.34496 8.60711 0.00000 0.68247 0.80794 0.00000 + 0.34777 8.66495 0.00000 0.67694 0.78331 0.00000 + 0.35362 8.78650 0.00000 0.66575 0.73524 0.00000 + 0.35665 8.85043 0.00000 0.66009 0.71180 0.00000 + 0.35977 8.91659 0.00000 0.65437 0.68877 0.00000 + 0.36297 8.98512 0.00000 0.64861 0.66614 0.00000 + 0.36709 9.07430 0.00000 0.64133 0.63841 0.00000 + 0.36963 9.12979 0.00000 0.63692 0.62207 0.00000 + 0.37310 9.20622 0.00000 0.63099 0.60064 0.00000 + 0.37667 9.28559 0.00000 0.62501 0.57961 0.00000 + 0.38034 9.36807 0.00000 0.61897 0.55898 0.00000 + 0.38413 9.45385 0.00000 0.61287 0.53875 0.00000 + 0.38803 9.54314 0.00000 0.60672 0.51892 0.00000 + 0.39205 9.63614 0.00000 0.60049 0.49949 0.00000 + 0.39726 9.75799 0.00000 0.59262 0.47577 0.00000 + 0.40048 9.83428 0.00000 0.58785 0.46184 0.00000 + 0.40491 9.93995 0.00000 0.58142 0.44361 0.00000 + 0.40604 9.96710 0.00000 0.57981 0.43912 0.00000 + 0.40948 10.05043 0.00000 0.57493 0.42579 0.00000 + 0.41422 10.16604 0.00000 0.56836 0.40836 0.00000 + 0.41542 10.19579 0.00000 0.56670 0.40407 0.00000 + 0.41912 10.28716 0.00000 0.56171 0.39134 0.00000 + 0.42420 10.41419 0.00000 0.55498 0.37471 0.00000 + 0.42550 10.44692 0.00000 0.55329 0.37062 0.00000 + 0.42947 10.54757 0.00000 0.54817 0.35849 0.00000 + 0.43634 10.72397 0.00000 0.53954 0.33877 0.00000 + 0.44062 10.83539 0.00000 0.53429 0.32724 0.00000 + 0.44806 11.03118 0.00000 0.52543 0.30853 0.00000 + 0.45270 11.15519 0.00000 0.52004 0.29760 0.00000 + 0.45912 11.32879 0.00000 0.51277 0.28338 0.00000 + 0.46077 11.37375 0.00000 0.51093 0.27989 0.00000 + 0.46582 11.51261 0.00000 0.50539 0.26956 0.00000 + 0.47283 11.70757 0.00000 0.49790 0.25614 0.00000 + 0.47463 11.75817 0.00000 0.49601 0.25285 0.00000 + 0.48016 11.91471 0.00000 0.49030 0.24312 0.00000 + 0.48982 12.19258 0.00000 0.48063 0.22741 0.00000 + 0.49591 12.37042 0.00000 0.47473 0.21828 0.00000 + 0.50438 12.62185 0.00000 0.46675 0.20647 0.00000 + 0.50657 12.68744 0.00000 0.46474 0.20357 0.00000 + 0.52273 13.18058 0.00000 0.45037 0.18403 0.00000 + 0.52517 13.25630 0.00000 0.44828 0.18134 0.00000 + 0.53269 13.49218 0.00000 0.44195 0.17342 0.00000 + 0.54597 13.91709 0.00000 0.43120 0.16071 0.00000 + 0.55444 14.19328 0.00000 0.42461 0.15339 0.00000 + 0.56947 14.69406 0.00000 0.41341 0.14168 0.00000 + 0.57909 15.02185 0.00000 0.40654 0.13496 0.00000 + 0.59272 15.49532 0.00000 0.39719 0.12635 0.00000 + 0.59628 15.62082 0.00000 0.39482 0.12426 0.00000 + 0.60736 16.01613 0.00000 0.38762 0.11814 0.00000 + 0.62314 16.59177 0.00000 0.37780 0.11033 0.00000 + 0.62728 16.74528 0.00000 0.37531 0.10844 0.00000 + 0.64021 17.23137 0.00000 0.36772 0.10291 0.00000 + 0.65877 17.94622 0.00000 0.35736 0.09590 0.00000 + 0.66367 18.13827 0.00000 0.35473 0.09421 0.00000 + 0.67905 18.75042 0.00000 0.34669 0.08929 0.00000 + 0.70724 19.90901 0.00000 0.33288 0.08160 0.00000 + 0.72593 20.70348 0.00000 0.32430 0.07728 0.00000 + 0.76069 22.23529 0.00000 0.30949 0.07058 0.00000 + 0.78410 23.30756 0.00000 0.30025 0.06686 0.00000 + 0.81896 24.96470 0.00000 0.28746 0.06226 0.00000 + 0.82843 25.42716 0.00000 0.28418 0.06117 0.00000 + 0.85893 26.95327 0.00000 0.27409 0.05805 0.00000 + 0.90540 29.38375 0.00000 0.26002 0.05424 0.00000 + 0.91824 30.07817 0.00000 0.25638 0.05335 0.00000 + 0.96032 32.42184 0.00000 0.24515 0.05084 0.00000 + 1.04546 37.48532 0.00000 0.22518 0.04715 0.00000 + 1.10888 41.53611 0.00000 0.21231 0.04523 0.00000 + 1.24627 51.13009 0.00000 0.18890 0.04254 0.00000 + 1.35810 59.76468 0.00000 0.17335 0.04122 0.00000 + 1.56819 77.99324 0.00000 0.15012 0.03982 0.00000 + 1.63792 84.62181 0.00000 0.14373 0.03953 0.00000 + 1.92064 114.45036 0.00000 0.12257 0.03882 0.00000 + 3.13639 296.73596 0.00000 0.07506 0.03813 0.00000 +NPOINTS 112 <- Remove this line and put NPOINTS in the item LIST_SIG_GAM_ALF_BET +END diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_ShapePar.irf b/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_ShapePar.irf new file mode 100644 index 000000000..c26dd5c87 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/TOF_irf_ShapePar.irf @@ -0,0 +1,19 @@ + Instrumental Resolution Parameters for TOF (Peak-Shape parameters) from: Backscattering Bank (2theta= 144.845) Si- Argonne +! To be used with functions NPROF=9 in FullProf (Res=5) +! If shape parameters are null they have to be given manually +! It is supposed that the instrumental profile parameters are those of Phase # 1 +! ---------------------------------------------------- Bank 1 +! Type of profile function: back-to-back expon * pseudo-Voigt +NPROF 9 +! Tof-min(us) step Tof-max(us) +TOFRG 2000.00000 5.00000 29995.00000 +! Dtt1 Dtt2 Dtt_1overD Zero +D2TOF 7476.91016 -1.54000 0.00000 -8.56733 +! TOF-2Theta of the bank +TWOTH 144.845 +! Sigma-2_i Sigma-1_i Sigma-0_i Sigma-Q_i +SIGMA 0.0000 29.6492 5.0790 0.0000 +! Gamma-2_i Gamma-1_i Gamma-0_i +GAMMA 0.0000 0.0000 0.0000 +! alph0_i beta0_i alph1_i beta1_i alphQ_i betaQ_i +ALFBE 0.000000 0.038020 0.235422 0.010902 0.000000 0.000000 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.fou b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.fou index ecb7a2f70..43226828e 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.fou +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.fou @@ -1,15 +1,15 @@ Phase No.: 1 Standard-Si 14 14 4 0.00 0.11 20 2 2 0.00 0.11 - 14 12 8 0.00 0.28 16 12 2 0.00 0.28 18 8 4 0.00 0.28 + 14 12 8 0.00 0.28 15 13 3 0.00 0.16 16 12 0 0.00 0.17 20 0 0 0.00 0.35 - 18 6 6 0.00 0.11 - 14 10 10 0.00 0.11 14 14 2 0.00 0.11 + 14 10 10 0.00 0.11 + 18 6 6 0.00 0.11 15 11 7 0.00 0.03 15 13 1 0.00 0.03 17 9 5 0.00 0.03 @@ -25,8 +25,8 @@ 16 8 8 0.67 0.14 17 9 3 0.17 0.06 19 3 3 0.17 0.09 - 14 12 6 0.56 0.02 18 6 4 0.56 0.02 + 14 12 6 0.56 0.02 16 10 4 0.00 0.05 13 11 9 0.61 0.02 15 11 5 0.61 0.02 @@ -37,9 +37,9 @@ 13 13 5 0.47 0.06 17 7 5 0.47 0.04 19 1 1 0.47 0.06 - 18 6 0 0.82 0.01 14 10 8 0.82 0.01 16 10 2 0.82 0.01 + 18 6 0 0.82 0.01 18 4 4 0.00 0.15 14 12 4 0.00 0.11 16 8 6 0.00 0.11 @@ -47,32 +47,32 @@ 15 11 3 0.68 0.03 12 12 8 1.02 0.09 13 13 3 0.51 0.03 - 15 11 1 0.51 0.02 17 7 3 0.51 0.02 + 15 11 1 0.51 0.02 18 4 2 0.76 0.00 12 10 10 0.76 0.01 14 12 2 0.76 0.00 + 13 11 7 0.57 0.01 13 13 1 0.57 0.02 17 5 5 0.57 0.02 17 7 1 0.57 0.01 - 13 11 7 0.57 0.01 16 8 4 0.76 0.01 - 18 2 2 0.00 0.17 14 10 6 0.00 0.12 + 18 2 2 0.00 0.17 13 9 9 0.43 0.04 15 9 5 0.43 0.02 - 18 2 0 0.40 0.02 16 6 6 0.40 0.02 + 18 2 0 0.40 0.02 12 12 6 0.00 0.10 14 8 8 0.00 0.10 16 8 2 0.00 0.07 - 11 11 9 0.00 0.02 15 7 7 0.00 0.02 + 11 11 9 0.00 0.02 17 5 3 0.00 0.01 16 8 0 0.32 0.04 - 17 5 1 0.42 0.01 - 13 11 5 0.42 0.01 15 9 3 0.42 0.01 + 13 11 5 0.42 0.01 + 17 5 1 0.42 0.01 14 10 4 0.84 0.01 12 10 8 0.00 0.13 16 6 4 0.00 0.13 @@ -89,24 +89,24 @@ 14 10 0 1.16 0.00 16 6 2 1.16 0.00 12 12 2 0.00 0.09 - 11 11 7 0.91 0.01 - 13 11 1 0.91 0.00 - 17 1 1 0.91 0.01 - 12 12 0 1.26 0.02 + 11 11 7 0.92 0.01 + 13 11 1 0.92 0.00 + 17 1 1 0.92 0.01 16 4 4 1.26 0.01 - 11 9 9 0.83 0.01 + 12 12 0 1.26 0.02 15 7 3 0.83 0.01 + 11 9 9 0.83 0.01 12 10 6 1.26 0.00 14 8 4 0.00 0.08 16 4 2 0.00 0.08 + 15 7 1 0.77 0.00 13 9 5 0.77 0.00 15 5 5 0.77 0.00 - 15 7 1 0.77 0.00 - 12 8 8 1.29 0.00 16 4 0 1.29 0.00 + 12 8 8 1.29 0.00 14 6 6 0.00 0.19 - 11 11 5 0.92 0.01 13 7 7 0.92 0.01 + 11 11 5 0.92 0.01 10 10 8 1.14 0.00 14 8 2 1.14 0.00 16 2 2 1.14 0.00 @@ -147,8 +147,8 @@ 12 8 0 1.67 0.00 10 10 2 0.00 0.13 14 2 2 0.00 0.13 - 11 9 1 1.01 0.00 13 5 3 1.01 0.00 + 11 9 1 1.01 0.00 10 8 6 1.53 0.00 10 10 0 1.53 0.00 14 2 0 1.53 0.00 @@ -166,9 +166,9 @@ 12 4 4 1.59 0.00 10 6 6 0.00 0.12 9 9 3 1.07 0.00 - 13 1 1 1.07 0.00 11 5 5 1.07 0.00 11 7 1 1.07 0.00 + 13 1 1 1.07 0.00 10 8 2 1.65 0.00 8 8 6 0.00 0.51 12 4 2 0.00 0.36 @@ -176,8 +176,8 @@ 12 4 0 1.52 0.00 9 7 5 1.20 0.00 11 5 3 1.20 0.00 - 10 6 4 1.76 0.00 12 2 2 1.76 0.00 + 10 6 4 1.76 0.00 7 7 7 1.16 0.00 11 5 1 1.16 0.00 8 8 4 1.68 0.00 @@ -198,27 +198,27 @@ 10 4 2 1.86 0.00 8 6 4 0.00 0.40 9 5 3 1.16 0.00 - 6 6 6 0.00 0.63 10 2 2 0.00 0.36 + 6 6 6 0.00 0.63 7 7 3 1.44 0.00 9 5 1 1.44 0.00 8 6 2 2.13 0.00 10 2 0 2.13 0.00 - 9 3 3 1.48 0.00 - 7 5 5 1.48 0.00 7 7 1 1.48 0.00 + 7 5 5 1.48 0.00 + 9 3 3 1.48 0.00 8 4 4 2.11 0.00 9 3 1 1.47 0.00 6 6 4 2.06 0.00 - 8 4 2 0.00 0.68 - 9 1 1 1.61 0.00 + 8 4 2 0.00 0.69 7 5 3 1.61 0.00 + 9 1 1 1.61 0.00 8 4 0 2.19 0.00 - 6 6 2 0.00 1.29 + 6 6 2 0.00 1.30 5 5 5 1.62 0.00 7 5 1 1.62 0.00 - 6 6 0 2.36 0.00 8 2 2 2.36 0.00 + 6 6 0 2.36 0.00 6 4 4 0.00 0.32 7 3 3 1.59 0.00 8 0 0 2.41 0.00 @@ -234,8 +234,8 @@ 4 4 2 0.00 0.02 5 3 1 2.03 0.00 4 4 0 2.97 0.00 - 3 3 3 2.11 0.00 5 1 1 2.11 0.00 + 3 3 3 2.11 0.00 4 2 2 3.01 0.00 3 3 1 2.16 0.00 4 0 0 3.08 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.hkl b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.hkl index 00d89cd01..07476d84d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.hkl +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.hkl @@ -1,248 +1,248 @@ Pattern# 1 Phase No.: 1 Standard-Si 430 reflections, N&T: 0 0.00 (The # of eff. reflections may be lower) ! SPGR: F d -3 m; CELL: 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 Code h k l Mult D(A) 2T HW Iobs Icalc io-ic - 1 14 14 4 24 0.268943 2010.862 6.329 0.0 11.2 -11.2 - 1 20 2 2 24 0.268943 2010.862 6.329 0.0 11.2 -11.2 - 1 14 12 8 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 16 12 2 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 18 8 4 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 15 13 3 48 0.270606 2023.298 6.340 0.0 12.8 -12.8 + 1 14 14 4 24 0.268943 2010.863 6.329 0.0 11.2 -11.2 + 1 20 2 2 24 0.268943 2010.863 6.329 0.0 11.2 -11.2 + 1 16 12 2 48 0.270271 2020.793 6.338 0.0 0.0 0.0 + 1 18 8 4 48 0.270271 2020.793 6.338 0.0 0.0 0.0 + 1 14 12 8 48 0.270271 2020.793 6.338 0.0 0.0 0.0 + 1 15 13 3 48 0.270606 2023.298 6.341 0.0 12.8 -12.8 1 16 12 0 24 0.271619 2030.871 6.348 0.0 13.4 -13.4 1 20 0 0 6 0.271619 2030.871 6.348 0.0 3.3 -3.3 - 1 18 6 6 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 14 10 10 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 14 14 2 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 15 11 7 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 15 13 1 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 17 9 5 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 19 5 3 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 + 1 14 14 2 24 0.272987 2041.103 6.357 0.0 0.0 0.0 + 1 14 10 10 24 0.272987 2041.103 6.357 0.0 0.0 0.0 + 1 18 6 6 24 0.272987 2041.103 6.357 0.0 0.0 0.0 + 1 15 11 7 48 0.273333 2043.685 6.360 0.0 14.4 -14.4 + 1 15 13 1 48 0.273333 2043.685 6.360 0.0 14.4 -14.4 + 1 17 9 5 48 0.273333 2043.685 6.360 0.0 14.4 -14.4 + 1 19 5 3 48 0.273333 2043.685 6.360 0.0 14.4 -14.4 1 14 14 0 12 0.274377 2051.490 6.367 4.1 7.5 -3.3 1 16 10 6 48 0.274377 2051.490 6.367 16.5 29.9 -13.4 1 18 8 2 48 0.274377 2051.490 6.367 16.5 29.9 -13.4 - 1 12 12 10 24 0.275787 2062.037 6.377 0.0 0.0 0.0 + 1 12 12 10 24 0.275787 2062.038 6.377 0.0 0.0 0.0 1 13 13 7 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 1 15 9 9 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 1 17 7 7 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 1 19 5 1 48 0.276143 2064.700 6.380 5.8 16.1 -10.3 - 1 16 8 8 24 0.277220 2072.749 6.387 23.5 16.8 6.7 + 1 16 8 8 24 0.277220 2072.750 6.387 23.4 16.8 6.6 1 17 9 3 48 0.279043 2086.377 6.400 3.0 18.0 -15.0 1 19 3 3 24 0.279043 2086.377 6.400 1.5 9.0 -7.5 - 1 14 12 6 48 0.280154 2094.684 6.408 34.1 37.8 -3.7 1 18 6 4 48 0.280154 2094.684 6.408 34.1 37.8 -3.7 - 1 16 10 4 48 0.281656 2105.915 6.419 0.0 0.0 0.0 + 1 14 12 6 48 0.280154 2094.684 6.408 34.1 37.8 -3.7 + 1 16 10 4 48 0.281656 2105.916 6.419 0.0 0.0 0.0 1 13 11 9 48 0.282035 2108.752 6.422 41.5 20.3 21.1 1 15 11 5 48 0.282035 2108.752 6.422 41.5 20.3 21.1 1 17 9 1 48 0.282035 2108.752 6.422 41.5 20.3 21.1 1 19 3 1 48 0.282035 2108.752 6.422 41.5 20.3 21.1 - 1 18 6 2 48 0.284734 2128.931 6.441 0.0 0.0 0.0 + 1 18 6 2 48 0.284734 2128.932 6.442 0.0 0.0 0.0 1 11 11 11 8 0.285126 2131.862 6.444 4.2 3.8 0.4 1 13 13 5 24 0.285126 2131.862 6.444 12.6 11.4 1.2 1 17 7 5 48 0.285126 2131.862 6.444 25.2 22.8 2.4 1 19 1 1 24 0.285126 2131.862 6.444 12.6 11.4 1.2 - 1 18 6 0 24 0.286312 2140.726 6.453 39.3 23.8 15.5 - 1 14 10 8 48 0.286312 2140.726 6.453 78.6 47.6 31.0 - 1 16 10 2 48 0.286312 2140.726 6.453 78.6 47.6 31.0 - 1 18 4 4 24 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 14 12 4 48 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 16 8 6 48 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 15 9 7 48 0.288321 2155.749 6.467 56.2 25.6 30.6 - 1 15 11 3 48 0.288321 2155.749 6.467 56.2 25.6 30.6 - 1 12 12 8 24 0.289547 2164.916 6.476 63.5 26.8 36.6 - 1 13 13 3 24 0.291625 2180.458 6.492 16.7 14.4 2.3 - 1 15 11 1 48 0.291625 2180.458 6.492 33.4 28.9 4.5 - 1 17 7 3 48 0.291625 2180.458 6.492 33.4 28.9 4.5 - 1 18 4 2 48 0.292894 2189.945 6.501 74.6 60.5 14.2 + 1 14 10 8 48 0.286312 2140.727 6.453 78.5 47.6 30.9 + 1 16 10 2 48 0.286312 2140.727 6.453 78.5 47.6 30.9 + 1 18 6 0 24 0.286312 2140.727 6.453 39.3 23.8 15.5 + 1 18 4 4 24 0.287916 2152.720 6.465 0.0 0.0 0.0 + 1 14 12 4 48 0.287916 2152.720 6.465 0.0 0.0 0.0 + 1 16 8 6 48 0.287916 2152.720 6.465 0.0 0.0 0.0 + 1 15 9 7 48 0.288321 2155.749 6.468 56.2 25.6 30.6 + 1 15 11 3 48 0.288321 2155.750 6.468 56.2 25.6 30.6 + 1 12 12 8 24 0.289547 2164.917 6.477 63.4 26.8 36.6 + 1 13 13 3 24 0.291626 2180.458 6.492 16.7 14.4 2.3 + 1 17 7 3 48 0.291626 2180.458 6.492 33.5 28.9 4.6 + 1 15 11 1 48 0.291626 2180.458 6.492 33.5 28.9 4.6 + 1 18 4 2 48 0.292894 2189.945 6.501 74.6 60.5 14.1 1 12 10 10 24 0.292894 2189.945 6.501 37.3 30.2 7.1 - 1 14 12 2 48 0.292894 2189.945 6.501 74.6 60.5 14.2 + 1 14 12 2 48 0.292894 2189.945 6.501 74.6 60.5 14.1 + 1 13 11 7 48 0.295046 2206.036 6.517 42.8 32.5 10.3 1 13 13 1 24 0.295046 2206.036 6.517 21.4 16.3 5.1 1 17 5 5 24 0.295046 2206.036 6.517 21.4 16.3 5.1 1 17 7 1 48 0.295046 2206.036 6.517 42.8 32.5 10.3 - 1 13 11 7 48 0.295046 2206.036 6.517 42.8 32.5 10.3 - 1 16 8 4 48 0.296361 2215.862 6.527 78.5 68.1 10.4 - 1 18 2 2 24 0.298141 2229.171 6.540 0.0 0.0 0.0 + 1 16 8 4 48 0.296361 2215.863 6.527 78.5 68.1 10.4 1 14 10 6 48 0.298141 2229.171 6.540 0.0 0.0 0.0 + 1 18 2 2 24 0.298141 2229.171 6.540 0.0 0.0 0.0 1 13 9 9 24 0.298591 2232.536 6.544 12.6 18.4 -5.8 1 15 9 5 48 0.298591 2232.536 6.544 25.3 36.8 -11.5 - 1 18 2 0 24 0.299953 2242.722 6.554 11.1 38.5 -27.4 1 16 6 6 24 0.299953 2242.722 6.554 11.1 38.5 -27.4 - 1 12 12 6 24 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 14 8 8 24 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 16 8 2 48 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 11 11 9 24 0.302266 2260.014 6.571 0.0 20.8 -20.8 - 1 15 7 7 24 0.302266 2260.014 6.571 0.0 20.8 -20.8 - 1 17 5 3 48 0.302266 2260.014 6.571 0.0 41.6 -41.6 - 1 16 8 0 24 0.303679 2270.583 6.582 7.6 43.5 -35.9 - 1 17 5 1 48 0.306080 2288.532 6.600 26.9 47.1 -20.2 - 1 13 11 5 48 0.306080 2288.532 6.600 26.9 47.1 -20.2 - 1 15 9 3 48 0.306080 2288.533 6.600 26.9 47.1 -20.2 - 1 14 10 4 48 0.307548 2299.509 6.611 110.9 98.6 12.3 + 1 18 2 0 24 0.299953 2242.722 6.554 11.1 38.5 -27.4 + 1 12 12 6 24 0.301799 2256.524 6.568 0.0 0.0 0.0 + 1 14 8 8 24 0.301799 2256.524 6.568 0.0 0.0 0.0 + 1 16 8 2 48 0.301799 2256.524 6.568 0.0 0.0 0.0 + 1 15 7 7 24 0.302266 2260.014 6.572 0.0 20.8 -20.8 + 1 11 11 9 24 0.302266 2260.014 6.572 0.0 20.8 -20.8 + 1 17 5 3 48 0.302266 2260.014 6.572 0.0 41.6 -41.6 + 1 16 8 0 24 0.303679 2270.583 6.582 7.7 43.5 -35.8 + 1 15 9 3 48 0.306080 2288.533 6.601 26.9 47.1 -20.2 + 1 13 11 5 48 0.306080 2288.533 6.601 26.9 47.1 -20.2 + 1 17 5 1 48 0.306080 2288.533 6.601 26.9 47.1 -20.2 + 1 14 10 4 48 0.307548 2299.509 6.612 110.9 98.6 12.3 1 12 10 8 48 0.309539 2314.393 6.627 0.0 0.0 0.0 1 16 6 4 48 0.309539 2314.393 6.627 0.0 0.0 0.0 1 15 9 1 48 0.310042 2318.159 6.631 63.0 53.3 9.7 1 17 3 3 24 0.310042 2318.159 6.631 31.5 26.7 4.8 - 1 12 12 4 24 0.311568 2329.569 6.642 104.4 55.9 48.5 - 1 10 10 10 8 0.313639 2345.048 6.658 0.0 0.0 0.0 - 1 14 10 2 48 0.313639 2345.048 6.658 0.0 0.0 0.0 - 1 13 9 7 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 13 11 3 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 15 7 5 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 17 3 1 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 14 8 6 48 0.315751 2360.840 6.675 235.2 126.6 108.6 + 1 12 12 4 24 0.311568 2329.569 6.643 104.3 55.9 48.4 + 1 10 10 10 8 0.313639 2345.049 6.659 0.0 0.0 0.0 + 1 14 10 2 48 0.313639 2345.049 6.659 0.0 0.0 0.0 + 1 13 9 7 48 0.314163 2348.967 6.663 82.6 60.5 22.1 + 1 13 11 3 48 0.314163 2348.967 6.663 82.6 60.5 22.1 + 1 15 7 5 48 0.314163 2348.967 6.663 82.6 60.5 22.1 + 1 17 3 1 48 0.314163 2348.967 6.663 82.6 60.5 22.1 + 1 14 8 6 48 0.315751 2360.840 6.675 235.2 126.6 108.5 1 14 10 0 24 0.315751 2360.840 6.675 117.6 63.3 54.3 - 1 16 6 2 48 0.315751 2360.840 6.675 235.2 126.6 108.6 - 1 12 12 2 24 0.317906 2376.955 6.691 0.0 0.0 0.0 + 1 16 6 2 48 0.315751 2360.840 6.675 235.2 126.6 108.5 + 1 12 12 2 24 0.317906 2376.955 6.692 0.0 0.0 0.0 1 11 11 7 24 0.318452 2381.036 6.696 75.1 34.3 40.8 1 13 11 1 48 0.318452 2381.036 6.696 150.2 68.6 81.7 1 17 1 1 24 0.318452 2381.036 6.696 75.1 34.3 40.8 - 1 12 12 0 12 0.320106 2393.405 6.709 72.5 36.1 36.4 1 16 4 4 24 0.320106 2393.405 6.709 144.9 72.1 72.8 - 1 11 9 9 24 0.322922 2414.455 6.731 65.1 39.1 26.0 - 1 15 7 3 48 0.322922 2414.455 6.731 130.2 78.2 52.1 - 1 12 10 6 48 0.324647 2427.355 6.744 306.2 164.0 142.3 + 1 12 12 0 12 0.320106 2393.405 6.709 72.5 36.1 36.4 + 1 15 7 3 48 0.322922 2414.456 6.731 130.3 78.2 52.1 + 1 11 9 9 24 0.322922 2414.456 6.731 65.1 39.1 26.0 + 1 12 10 6 48 0.324647 2427.356 6.745 306.2 164.0 142.2 1 14 8 4 48 0.326991 2444.882 6.763 0.0 0.0 0.0 1 16 4 2 48 0.326991 2444.882 6.763 0.0 0.0 0.0 + 1 15 7 1 48 0.327585 2449.323 6.768 118.9 89.1 29.8 1 13 9 5 48 0.327585 2449.323 6.768 118.9 89.1 29.8 1 15 5 5 24 0.327585 2449.323 6.768 59.5 44.5 14.9 - 1 15 7 1 48 0.327585 2449.323 6.768 118.9 89.1 29.8 - 1 12 8 8 24 0.329386 2462.793 6.782 170.4 93.5 76.8 - 1 16 4 0 24 0.329386 2462.793 6.782 170.4 93.5 76.8 - 1 14 6 6 24 0.331835 2481.104 6.802 0.0 0.0 0.0 - 1 11 11 5 24 0.332456 2485.746 6.807 91.0 50.8 40.2 + 1 16 4 0 24 0.329387 2462.793 6.782 170.4 93.5 76.8 + 1 12 8 8 24 0.329387 2462.794 6.782 170.4 93.5 76.9 + 1 14 6 6 24 0.331836 2481.104 6.802 0.0 0.0 0.0 1 13 7 7 24 0.332456 2485.746 6.807 91.0 50.8 40.2 + 1 11 11 5 24 0.332456 2485.747 6.807 91.0 50.8 40.2 1 10 10 8 24 0.334340 2499.830 6.822 141.3 106.9 34.5 1 14 8 2 48 0.334340 2499.830 6.822 282.7 213.7 69.0 1 16 2 2 24 0.334340 2499.830 6.822 141.3 106.9 34.5 1 12 10 4 48 0.336902 2518.986 6.843 0.0 0.0 0.0 1 13 9 3 48 0.337552 2523.844 6.848 179.8 116.3 63.5 1 15 5 3 48 0.337552 2523.844 6.848 179.8 116.3 63.5 - 1 16 0 0 6 0.339524 2538.589 6.864 77.4 30.6 46.8 - 1 11 9 7 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 11 11 3 24 0.342889 2563.749 6.891 75.2 66.6 8.6 - 1 13 9 1 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 15 5 1 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 12 10 2 48 0.344957 2579.209 6.908 400.5 280.5 120.0 - 1 14 6 4 48 0.344957 2579.209 6.908 400.5 280.5 120.0 - 1 12 8 6 48 0.347773 2600.264 6.931 0.0 0.0 0.0 - 1 9 9 9 8 0.348487 2605.609 6.937 32.6 25.5 7.1 - 1 11 11 1 24 0.348487 2605.609 6.937 97.7 76.4 21.3 - 1 13 7 5 48 0.348487 2605.609 6.937 195.4 152.8 42.6 - 1 15 3 3 24 0.348487 2605.609 6.937 97.7 76.4 21.3 + 1 16 0 0 6 0.339524 2538.590 6.864 77.4 30.6 46.8 + 1 11 9 7 48 0.342889 2563.750 6.892 150.4 133.2 17.2 + 1 11 11 3 24 0.342889 2563.750 6.892 75.2 66.6 8.6 + 1 13 9 1 48 0.342889 2563.750 6.892 150.4 133.2 17.2 + 1 15 5 1 48 0.342889 2563.750 6.892 150.4 133.2 17.2 + 1 12 10 2 48 0.344957 2579.209 6.909 400.5 280.5 120.0 + 1 14 6 4 48 0.344957 2579.209 6.909 400.5 280.5 120.0 + 1 12 8 6 48 0.347773 2600.264 6.932 0.0 0.0 0.0 + 1 9 9 9 8 0.348487 2605.609 6.938 32.6 25.5 7.1 + 1 11 11 1 24 0.348487 2605.609 6.938 97.7 76.4 21.3 + 1 13 7 5 48 0.348487 2605.609 6.938 195.4 152.8 42.6 + 1 15 3 3 24 0.348487 2605.609 6.938 97.7 76.4 21.3 1 10 10 6 24 0.353618 2643.969 6.980 0.0 0.0 0.0 1 14 6 2 48 0.353618 2643.969 6.980 0.0 0.0 0.0 1 15 3 1 48 0.354369 2649.589 6.986 38.4 175.9 -137.5 - 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1 8 6 2 48 0.532689 3982.866 8.649 6359.8 5967.1 392.8 - 1 10 2 0 24 0.532689 3982.866 8.649 3179.9 2983.5 196.4 - 1 9 3 3 24 0.545975 4082.204 8.784 1693.6 1723.4 -29.9 - 1 7 5 5 24 0.545975 4082.205 8.784 1693.6 1723.4 -29.9 - 1 7 7 1 24 0.545975 4082.205 8.784 1693.6 1723.4 -29.9 - 1 8 4 4 24 0.554440 4145.499 8.871 3657.7 3767.9 -110.2 - 1 9 3 1 48 0.569468 4257.863 9.026 3961.4 4389.9 -428.5 - 1 6 6 4 24 0.579094 4329.832 9.126 4152.5 4825.2 -672.7 - 1 8 4 2 48 0.592721 4431.724 9.269 0.0 0.0 0.0 - 1 9 1 1 24 0.596281 4458.341 9.306 2871.8 2839.2 32.6 - 1 7 5 3 48 0.596281 4458.341 9.306 5743.6 5678.5 65.2 - 1 8 4 0 24 0.607359 4541.166 9.423 5711.8 6282.7 -570.9 - 1 6 6 2 24 0.623137 4659.138 9.591 0.0 0.0 0.0 - 1 5 5 5 8 0.627277 4690.096 9.635 1182.8 1247.3 -64.4 - 1 7 5 1 48 0.627277 4690.096 9.635 7096.9 7483.5 -386.6 - 1 6 6 0 12 0.640212 4786.810 9.774 4074.9 4173.3 -98.4 - 1 8 2 2 24 0.640212 4786.810 9.774 8149.8 8346.5 -196.8 - 1 6 4 4 24 0.658773 4925.586 9.975 0.0 0.0 0.0 - 1 7 3 3 24 0.663671 4962.208 10.028 4302.2 5045.4 -743.2 - 1 8 0 0 6 0.679048 5077.178 10.196 2694.3 2841.8 -147.5 - 1 5 5 3 24 0.707236 5287.938 10.506 7370.8 7001.4 369.4 - 1 7 3 1 48 0.707236 5287.938 10.506 14741.6 14002.8 738.8 - 1 6 4 2 48 0.725932 5427.731 10.713 33349.7 31953.1 1396.5 - 1 5 5 1 24 0.760685 5687.577 11.103 10524.6 10083.1 441.6 - 1 7 1 1 24 0.760685 5687.577 11.103 10524.6 10083.0 441.6 - 1 4 4 4 8 0.784097 5862.620 11.367 7252.4 7800.1 -547.7 - 1 6 2 2 24 0.818962 6123.307 11.764 0.0 0.0 0.0 - 1 5 3 3 24 0.828430 6194.099 11.873 15733.2 15263.0 470.2 - 1 6 2 0 24 0.858935 6422.179 12.224 38815.7 36259.9 2555.8 - 1 4 4 2 24 0.905397 6769.570 12.763 0.0 0.0 0.0 - 1 5 3 1 48 0.918240 6865.598 12.913 51350.2 49580.8 1769.5 - 1 4 4 0 12 0.960318 7180.214 13.407 32623.3 30483.2 2140.0 - 1 3 3 3 8 1.045462 7816.827 14.416 15436.0 14942.2 493.8 - 1 5 1 1 24 1.045462 7816.827 14.416 46308.0 44826.6 1481.4 - 1 4 2 2 24 1.108880 8290.997 15.174 119892.8 116630.6 3262.2 - 1 3 3 1 24 1.246274 9318.276 16.836 98408.7 97409.3 999.4 - 1 4 0 0 6 1.358095 10154.356 18.202 70164.5 70595.8 -431.3 - 1 2 2 2 8 1.568193 11725.240 20.793 0.0 0.0 0.0 - 1 3 1 1 24 1.637924 12246.614 21.659 312049.6 312727.3 -677.7 - 1 2 2 0 12 1.920637 14360.429 25.188 601663.2 607733.1 -6069.8 - 1 1 1 1 8 3.136387 23450.480 40.5581534576.21508103.4 26472.9 + 1 8 6 4 48 0.504384 3771.234 8.366 0.0 0.0 0.0 + 1 9 5 3 48 0.506572 3787.595 8.388 1544.7 2206.0 -661.4 + 1 10 2 2 24 0.522731 3908.414 8.549 0.0 0.0 0.0 + 1 6 6 6 8 0.522731 3908.414 8.549 0.0 0.0 0.0 + 1 7 7 3 24 0.525168 3926.635 8.574 1370.6 1371.0 -0.4 + 1 9 5 1 48 0.525168 3926.635 8.574 2741.2 2742.1 -0.9 + 1 8 6 2 48 0.532689 3982.867 8.650 6359.8 5967.0 392.8 + 1 10 2 0 24 0.532689 3982.867 8.650 3179.9 2983.5 196.4 + 1 7 7 1 24 0.545975 4082.205 8.785 1693.6 1723.4 -29.8 + 1 7 5 5 24 0.545975 4082.205 8.785 1693.6 1723.4 -29.8 + 1 9 3 3 24 0.545975 4082.205 8.785 1693.6 1723.4 -29.8 + 1 8 4 4 24 0.554440 4145.499 8.872 3657.6 3767.8 -110.2 + 1 9 3 1 48 0.569468 4257.863 9.027 3961.4 4389.9 -428.5 + 1 6 6 4 24 0.579094 4329.833 9.127 4152.6 4825.2 -672.6 + 1 8 4 2 48 0.592721 4431.725 9.270 0.0 0.0 0.0 + 1 7 5 3 48 0.596281 4458.342 9.307 5743.6 5678.4 65.3 + 1 9 1 1 24 0.596281 4458.342 9.307 2871.8 2839.2 32.6 + 1 8 4 0 24 0.607359 4541.167 9.424 5711.8 6282.6 -570.8 + 1 6 6 2 24 0.623137 4659.139 9.592 0.0 0.0 0.0 + 1 5 5 5 8 0.627277 4690.097 9.636 1182.8 1247.2 -64.4 + 1 7 5 1 48 0.627277 4690.097 9.636 7096.9 7483.4 -386.6 + 1 8 2 2 24 0.640212 4786.810 9.775 8149.8 8346.4 -196.6 + 1 6 6 0 12 0.640212 4786.810 9.775 4074.9 4173.2 -98.3 + 1 6 4 4 24 0.658773 4925.587 9.976 0.0 0.0 0.0 + 1 7 3 3 24 0.663671 4962.209 10.029 4302.2 5045.3 -743.2 + 1 8 0 0 6 0.679048 5077.179 10.197 2694.3 2841.8 -147.4 + 1 5 5 3 24 0.707236 5287.939 10.507 7370.8 7001.3 369.5 + 1 7 3 1 48 0.707236 5287.939 10.507 14741.7 14002.6 739.1 + 1 6 4 2 48 0.725933 5427.732 10.715 33349.6 31952.7 1397.0 + 1 5 5 1 24 0.760686 5687.578 11.104 10524.6 10082.9 441.7 + 1 7 1 1 24 0.760686 5687.578 11.104 10524.6 10082.9 441.7 + 1 4 4 4 8 0.784097 5862.621 11.369 7252.4 7800.0 -547.6 + 1 6 2 2 24 0.818962 6123.308 11.766 0.0 0.0 0.0 + 1 5 3 3 24 0.828431 6194.101 11.874 15733.2 15262.7 470.5 + 1 6 2 0 24 0.858935 6422.179 12.225 38815.7 36259.3 2556.3 + 1 4 4 2 24 0.905397 6769.572 12.765 0.0 0.0 0.0 + 1 5 3 1 48 0.918240 6865.599 12.915 51350.2 49579.9 1770.3 + 1 4 4 0 12 0.960319 7180.215 13.408 32623.2 30482.7 2140.6 + 1 5 1 1 24 1.045462 7816.828 14.417 46307.9 44825.8 1482.1 + 1 3 3 3 8 1.045462 7816.828 14.417 15436.0 14941.9 494.0 + 1 4 2 2 24 1.108880 8290.998 15.176 119892.7 116628.4 3264.2 + 1 3 3 1 24 1.246274 9318.277 16.838 98408.5 97407.4 1001.1 + 1 4 0 0 6 1.358096 10154.358 18.205 70164.3 70594.4 -430.1 + 1 2 2 2 8 1.568194 11725.242 20.796 0.0 0.0 0.0 + 1 3 1 1 24 1.637925 12246.616 21.662 312049.3 312721.0 -671.7 + 1 2 2 0 12 1.920637 14360.431 25.192 601662.9 607720.4 -6057.5 + 1 1 1 1 8 3.136387 23450.484 40.5641534575.91508071.9 26504.0 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.new b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.new index 1fabe9039..a8353558f 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.new +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.new @@ -1,11 +1,11 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne -! Current global Chi2 (Bragg contrib.) = 5.440 +! Current global Chi2 (Bragg contrib.) = 5.413 ! Files => DAT-file: arg_si.dat, PCR-file: arg_si !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut -1 9 1 -4 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 2 0 4 0 0 3 12 1 1 1 2 0 0 + 2 0 1 0 2 0 4 0 0 -3 12 1 1 1 2 0 0 ! ! Bkpos Wdt Iabscor for Pattern# 1 150.000 30.00 2 @@ -17,20 +17,20 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne 29999.00 40000.00 ! ! - 16 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -8.57207 101.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 + -8.56733 0.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 ! ! Background coefficients/codes for Pattern# 1 (Fourier cosine series, up to 18 coefficients) 154.316 1.340 37.000 12.332 17.706 4.785 - 21.00 31.00 41.00 61.00 71.00 81.00 + 0.00 0.00 0.00 0.00 0.00 0.00 6.808 0.000 0.000 0.000 0.000 0.000 - 91.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0420 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0355 !------------------------------------------------------------------------------- Standard-Si ! @@ -40,24 +40,24 @@ Standard-Si ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 - 0.00 0.00 0.00 111.00 0.00 +Si SI 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6620200 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 11.00000 0.00 0.00 0.00 0.00 0.00 + 0.6620058 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 0.0000 29.6391 5.0793 0.0000 0.0000 0.0000 0.0000 0 - 0.00 121.00 131.00 0.00 0.00 0.00 0.00 + 0.0000 29.6492 5.0790 0.0000 0.0000 0.0000 0.0000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 5.432381 5.432381 5.432381 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 - 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 +! a b c alpha beta gamma # Cell Info + 5.432382 5.432382 5.432382 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 0.000000 0.000000 0.000000 0.038017 0.235368 0.010903 0.000000 0.000000 - 0.00 0.00 0.00 141.00 151.00 161.00 0.00 0.00 + 0.000000 0.000000 0.000000 0.038020 0.235422 0.010902 0.000000 0.000000 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 !Absorption correction parameters 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.out b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.out index bb9748b63..e3413033d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.out +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 08/06/2026 Time: 14:28:36.829 + Date: 09/06/2026 Time: 12:42:03.584 => PCR file code: arg_si - => DAT file code: arg_si.dat -> Relative contribution: 1.0000 + => DAT file code: arg_si -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -47,7 +47,7 @@ => Number of cycles: 50 => Relaxation factors ==> for coordinates: 0.02 => for anisotropic temperature factors: 0.02 - => for halfwidth/strain/size parameters: 0.02 + => for halfwidth/strain/size/further parameters: 0.02 => for lattice constants and propagation vectors: 0.02 => EPS-value for convergence: 0.1 @@ -56,18 +56,18 @@ 1000.1000 2000.0000 29999.0000 40000.0000 - => Number of Least-Squares parameters varied: 16 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -8.5723 101.0000 + => Zero-point: -8.5673 0.0000 => Background parameters and codes for cosine Fourier series ==> 154.32 1.3400 37.000 12.332 17.706 4.7850 - 21.00 31.00 41.00 61.00 71.00 81.00 + 0.00 0.00 0.00 0.00 0.00 0.00 6.8080 0.0000 0.0000 0.0000 0.0000 0.0000 - 91.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 0.00 => D-spacing to T.O.F. coefficient dtt1 and code: 7476.910 0.000 @@ -398,12 +398,12 @@ Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Si SI 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 8 - Codes: 0.00000 0.00000 0.00000 111.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 24.0000 + The given occupation factors have been obtained mutiplying m/M by 1.0000 -> Atom: SI , Chemical element: SI Atomic Mass: 28.0860 => The given value of ATZ is 129420.29 the program has calculated: 129420.29 The value of ATZ given in the input PCR file will be used for quantitative analysis @@ -415,7 +415,7 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 0.662018 + => Overall scale factor: 0.662006 => T.O.F. Extinction parameter: 0.0000 => Overall temperature factor: 0.00000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 29.64920 5.07900 0.00000 @@ -431,17 +431,17 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Codeword -Overall scale factor: 11.0000 + => Codeword -Overall scale factor: 0.00000 => Codeword - T.O.F. Extinction parameter: 0.0000 => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 121.00000 131.00000 0.00000 + => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 51.0000 51.0000 51.0000 0.0000 0.0000 0.0000 + => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 141.00000 151.00000 161.00000 0.00000 0.00000 + => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 @@ -454,7 +454,7 @@ a = 5.4324 b = 5.4324 c = 5.4324 alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 160.3137 + Direct Cell Volume = 160.3138 => Reciprocal cell parameters: @@ -493,311 +493,30 @@ => Scattering lengths: SI 0.4149 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 0.66201848 - -> Parameter number 2 -> Symbolic Name: Bck_0_pat1 154.31599 - -> Parameter number 3 -> Symbolic Name: Bck_1_pat1 1.3400000 - -> Parameter number 4 -> Symbolic Name: Bck_2_pat1 37.000000 - -> Parameter number 5 -> Symbolic Name: Cell_A_ph1_pat1 5.4323812 - -> Parameter number 6 -> Symbolic Name: Bck_3_pat1 12.332000 - -> Parameter number 7 -> Symbolic Name: Bck_4_pat1 17.705999 - -> Parameter number 8 -> Symbolic Name: Bck_5_pat1 4.7849998 - -> Parameter number 9 -> Symbolic Name: Bck_6_pat1 6.8080001 - -> Parameter number 10 -> Symbolic Name: Zero_pat1 -8.5722799 - -> Parameter number 11 -> Symbolic Name: Biso_Si_ph1 0.54095000 - -> Parameter number 12 -> Symbolic Name: Sig-1_ph1_pat1 29.649200 - -> Parameter number 13 -> Symbolic Name: Sig-0_ph1_pat1 5.0790000 - -> Parameter number 14 -> Symbolic Name: Beta0_ph1_pat1 0.38020000E-01 - -> Parameter number 15 -> Symbolic Name: Alpha1_ph1_pat1 0.23542200 - -> Parameter number 16 -> Symbolic Name: Beta1_ph1_pat1 0.10902000E-01 => No optimization for routine tasks - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018597 0.000000135 0.002023790 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.648376 -0.000823 0.996512 - 5.079024 0.000024 0.487327 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038020 -0.000000 0.000211 - 0.235418 -0.000004 0.005183 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5723 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.12054E-04 0.66900 - 1.3400 0.40802E-05 1.1746 - 37.000 0.93378E-05 1.0290 - 12.332 0.68962E-05 0.94645 - 17.706 0.25108E-05 0.92151 - 4.7850 -0.11123E-04 0.76596 - 6.8080 -0.56906E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1289E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 2 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018716 0.000000135 0.002023792 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.647560 -0.000816 0.996497 - 5.079047 0.000024 0.487325 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038020 -0.000000 0.000211 - 0.235413 -0.000004 0.005183 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11891E-04 0.66900 - 1.3400 0.43084E-05 1.1746 - 37.000 0.92235E-05 1.0290 - 12.332 0.70775E-05 0.94645 - 17.706 0.22680E-05 0.92151 - 4.7850 -0.10939E-04 0.76596 - 6.8080 -0.57280E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 3 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Standard-Si + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 + Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 0.662018836 0.000000135 0.002023793 + => Overall scale factor : 0.662005782 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 0.000000 - 29.646751 -0.000809 0.996485 - 5.079071 0.000024 0.487322 + 29.649200 0.000000 0.000000 + 5.079000 0.000000 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 @@ -818,9 +537,9 @@ 0.000000 0.000000 0.000000 => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 + 5.432382 0.000000 0.000000 + 5.432382 0.000000 0.000000 + 5.432382 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -831,9 +550,9 @@ => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235409 -0.000004 0.005182 - 0.010902 0.000000 0.000206 + 0.038020 0.000000 0.000000 + 0.235422 0.000000 0.000000 + 0.010902 0.000000 0.000000 => Absorption parameters: 0.000000 0.000000 0.000000 @@ -842,15 +561,15 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -8.5722 0.0000 0.0888 + => Zero-point: -8.5673 0.0000 0.0000 => Cosine Fourier Background Parameters ==> - 154.32 -0.11759E-04 0.66900 - 1.3400 0.44533E-05 1.1746 - 37.000 0.91996E-05 1.0290 - 12.332 0.69987E-05 0.94645 - 17.706 0.22098E-05 0.92151 - 4.7850 -0.10826E-04 0.76596 - 6.8080 -0.57578E-05 0.53147 + 154.32 0.0000 0.0000 + 1.3400 0.0000 0.0000 + 37.000 0.0000 0.0000 + 12.332 0.0000 0.0000 + 17.706 0.0000 0.0000 + 4.7850 0.0000 0.0000 + 6.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -869,1374 +588,74 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 + => R-Factors: 8.73 6.36 Chi2: 3.02 DW-Stat.: 0.9734 Patt#: 1 + => Expected : 3.66 1.9171 + => Deviance : 0.322E+05 Dev*: 5.740 => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 + => N-P+C: 5600 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 + 0.1289E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.16 3.019 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 + => R-Factors: 5.93 5.83 Chi2: 4.39 DW-Stat.: 1.2000 Patt#: + => Expected : 2.78 1.8888 + => Deviance : 0.130E+05 Dev*: 4.152 => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 + => N-P+C: 3124 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 + 0.6418E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.36 4.391 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 + => Global user-weigthed Chi2 (Bragg contrib.): 4.39 => ---------> Pattern# 1 => Phase: 1 => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 4 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018955 0.000000135 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.645950 -0.000801 0.996463 - 5.079094 0.000024 0.487319 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 + => RF-factor : 13.5 - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235405 -0.000004 0.005182 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 + Standard deviations have to be multiplied by: 2.6189 + (correlated residuals) See references: + -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) + -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11654E-04 0.66900 - 1.3400 0.48120E-05 1.1746 - 37.000 0.89343E-05 1.0290 - 12.332 0.72897E-05 0.94645 - 17.706 0.19250E-05 0.92151 - 4.7850 -0.10642E-04 0.76596 - 6.8080 -0.57930E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 5 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019074 0.000000135 0.002023798 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.645157 -0.000794 0.996453 - 5.079117 0.000024 0.487317 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235400 -0.000004 0.005182 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11518E-04 0.66900 - 1.3400 0.50909E-05 1.1746 - 37.000 0.88270E-05 1.0290 - 12.332 0.73649E-05 0.94645 - 17.706 0.18156E-05 0.92151 - 4.7849 -0.10547E-04 0.76596 - 6.8080 -0.57561E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 6 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019193 0.000000134 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.644369 -0.000787 0.996435 - 5.079141 0.000024 0.487315 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235396 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11276E-04 0.66900 - 1.3400 0.48353E-05 1.1746 - 37.000 0.91775E-05 1.0290 - 12.332 0.69249E-05 0.94645 - 17.706 0.22149E-05 0.92151 - 4.7849 -0.10670E-04 0.76596 - 6.8080 -0.56093E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 7 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019312 0.000000134 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.643589 -0.000780 0.996420 - 5.079165 0.000024 0.487312 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235392 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11105E-04 0.66900 - 1.3400 0.49516E-05 1.1746 - 37.000 0.92140E-05 1.0290 - 12.332 0.68955E-05 0.94645 - 17.706 0.21863E-05 0.92151 - 4.7849 -0.10556E-04 0.76596 - 6.8080 -0.56154E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 8 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019432 0.000000134 0.002023798 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.642817 -0.000773 0.996406 - 5.079188 0.000024 0.487309 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235388 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10900E-04 0.66900 - 1.3400 0.48813E-05 1.1746 - 37.000 0.93205E-05 1.0290 - 12.332 0.68799E-05 0.94645 - 17.706 0.19501E-05 0.92151 - 4.7849 -0.10361E-04 0.76596 - 6.8080 -0.56529E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 9 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019551 0.000000124 0.002023760 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.642052 -0.000764 0.996371 - 5.079206 0.000018 0.487299 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235384 -0.000004 0.005180 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11019E-04 0.66899 - 1.3400 0.44927E-05 1.1746 - 37.000 0.84230E-05 1.0290 - 12.332 0.66496E-05 0.94643 - 17.706 0.18406E-05 0.92149 - 4.7849 -0.10270E-04 0.76595 - 6.8079 -0.55302E-05 0.53146 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 10 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019670 0.000000123 0.002023760 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.641294 -0.000757 0.996362 - 5.079223 0.000018 0.487297 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235380 -0.000004 0.005180 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10915E-04 0.66899 - 1.3400 0.48250E-05 1.1746 - 37.000 0.81320E-05 1.0290 - 12.332 0.68981E-05 0.94643 - 17.706 0.15205E-05 0.92149 - 4.7849 -0.10071E-04 0.76595 - 6.8079 -0.55696E-05 0.53146 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 11 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019789 0.000000123 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.640543 -0.000751 0.996345 - 5.079241 0.000018 0.487294 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235376 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10731E-04 0.66899 - 1.3401 0.48462E-05 1.1746 - 37.000 0.82127E-05 1.0290 - 12.332 0.68589E-05 0.94643 - 17.706 0.14045E-05 0.92149 - 4.7849 -0.99543E-05 0.76595 - 6.8079 -0.55774E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 12 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019908 0.000000122 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.639799 -0.000744 0.996333 - 5.079259 0.000018 0.487292 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038017 -0.000000 0.000211 - 0.235372 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10399E-04 0.66899 - 1.3401 0.43009E-05 1.1746 - 37.000 0.87391E-05 1.0290 - 12.332 0.64066E-05 0.94643 - 17.706 0.17441E-05 0.92149 - 4.7849 -0.10013E-04 0.76595 - 6.8079 -0.54604E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 13 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662020028 0.000000122 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.639063 -0.000737 0.996316 - 5.079278 0.000018 0.487290 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038017 -0.000000 0.000211 - 0.235368 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10294E-04 0.66899 - 1.3401 0.46410E-05 1.1746 - 37.000 0.87300E-05 1.0290 - 12.332 0.63069E-05 0.94643 - 17.706 0.19583E-05 0.92149 - 4.7849 -0.10063E-04 0.76595 - 6.8079 -0.53428E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.173 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - - - Standard deviations have to be multiplied by: 2.6190 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 13 + => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Standard-Si + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 + Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 0.662020028 0.000000000 0.002023762 + => Overall scale factor : 0.662005782 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 0.000000 - 29.639063 0.000000 0.996316 - 5.079278 0.000000 0.487290 + 29.649200 0.000000 0.000000 + 5.079000 0.000000 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 @@ -2257,9 +676,9 @@ 0.000000 0.000000 0.000000 => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 + 5.432382 0.000000 0.000000 + 5.432382 0.000000 0.000000 + 5.432382 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -2270,9 +689,9 @@ => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: 0.000000 0.000000 0.000000 - 0.038017 0.000000 0.000211 - 0.235368 0.000000 0.005179 - 0.010903 0.000000 0.000206 + 0.038020 0.000000 0.000000 + 0.235422 0.000000 0.000000 + 0.010902 0.000000 0.000000 => Absorption parameters: 0.000000 0.000000 0.000000 @@ -2281,15 +700,15 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -8.5721 0.0000 0.0888 + => Zero-point: -8.5673 0.0000 0.0000 => Cosine Fourier Background Parameters ==> - 154.32 0.0000 0.66899 - 1.3401 0.0000 1.1746 - 37.000 0.0000 1.0290 - 12.332 0.0000 0.94643 - 17.706 0.0000 0.92149 - 4.7849 0.0000 0.76595 - 6.8079 0.0000 0.53147 + 154.32 0.0000 0.0000 + 1.3400 0.0000 0.0000 + 37.000 0.0000 0.0000 + 12.332 0.0000 0.0000 + 17.706 0.0000 0.0000 + 4.7850 0.0000 0.0000 + 6.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -2308,345 +727,329 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 + => R-Factors: 8.73 6.36 Chi2: 3.02 DW-Stat.: 0.9734 Patt#: 1 + => Expected : 3.66 1.9171 + => Deviance : 0.322E+05 Dev*: 5.740 => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 + => N-P+C: 5600 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 + 0.1289E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.16 3.019 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - => N-sigma of the GoF: 107.162 + => N-sigma of the GoF: 106.860 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.173 + => R-Factors: 5.93 5.83 Chi2: 4.39 DW-Stat.: 1.2000 Patt#: + => Expected : 2.78 1.8888 + => Deviance : 0.130E+05 Dev*: 4.152 => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 + => N-P+C: 3124 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 + 0.6418E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.36 4.391 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - => N-sigma of the GoF: 134.554 + => N-sigma of the GoF: 134.008 - => Global user-weigthed Chi2 (Bragg contrib.): 5.44 + => Global user-weigthed Chi2 (Bragg contrib.): 5.41 => ---------> Pattern# 1 => Phase: 1 => Bragg R-factor: 2.04 - => RF-factor : 11.8 + => RF-factor : 13.5 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: Standard-Si - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: Standard-Si + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1 1 14 14 4 24 6.329 2010.862 11.2 0.0 9.866 6.329 0.000 0.000 0.268943 0.875173 2.121982 1.000000 - 2 1 20 2 2 24 6.329 2010.862 11.2 0.0 9.866 6.329 0.000 0.000 0.268943 0.875173 2.121982 1.000000 - 3 1 14 12 8 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 4 1 16 12 2 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 5 1 18 8 4 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 6 1 15 13 3 48 6.340 2023.298 12.8 0.0 21.383 6.340 0.000 0.000 0.270606 0.869794 2.071216 1.000000 - 7 1 16 12 0 24 6.348 2030.871 13.4 0.0 17.134 6.348 0.000 0.000 0.271619 0.866550 2.041058 1.000000 - 8 1 20 0 0 6 6.348 2030.871 3.3 0.0 4.284 6.348 0.000 0.000 0.271619 0.866550 2.041058 1.000000 - 9 1 18 6 6 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001199 1.000000 - 10 1 14 10 10 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001197 1.000000 - 11 1 14 14 2 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001197 1.000000 - 12 1 15 11 7 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 13 1 15 13 1 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 14 1 17 9 5 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 15 1 19 5 3 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 16 1 14 14 0 12 6.367 2051.490 7.5 4.1 2.458 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 17 1 16 10 6 48 6.367 2051.490 29.9 16.5 9.830 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 18 1 18 8 2 48 6.367 2051.490 29.9 16.5 9.830 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 19 1 12 12 10 24 6.377 2062.037 0.0 0.0 0.000 6.377 0.000 0.000 0.275787 0.853453 1.922679 1.000000 - 20 1 13 13 7 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 21 1 15 9 9 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 22 1 17 7 7 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 23 1 19 5 1 48 6.380 2064.700 16.1 5.8 9.355 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 24 1 16 8 8 24 6.387 2072.749 16.8 23.5 19.492 6.387 0.000 0.000 0.277220 0.849042 1.884020 1.000000 - 25 1 17 9 3 48 6.400 2086.377 18.0 3.0 13.729 6.400 0.000 0.000 0.279043 0.843497 1.836260 1.000000 - 26 1 19 3 3 24 6.400 2086.377 9.0 1.5 6.864 6.400 0.000 0.000 0.279043 0.843497 1.836260 1.000000 - 27 1 14 12 6 48 6.408 2094.684 37.8 34.1 12.362 6.408 0.000 0.000 0.280154 0.840152 1.807904 1.000000 - 28 1 18 6 4 48 6.408 2094.684 37.8 34.1 12.362 6.408 0.000 0.000 0.280154 0.840152 1.807905 1.000000 - 29 1 16 10 4 48 6.419 2105.915 0.0 0.0 0.000 6.419 0.000 0.000 0.281656 0.835671 1.770448 1.000000 - 30 1 13 11 9 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 31 1 15 11 5 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 32 1 17 9 1 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 33 1 19 3 1 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 34 1 18 6 2 48 6.441 2128.931 0.0 0.0 0.000 6.441 0.000 0.000 0.284734 0.826636 1.696736 1.000000 - 35 1 11 11 11 8 6.444 2131.862 3.8 4.2 2.100 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 36 1 13 13 5 24 6.444 2131.862 11.4 12.6 6.299 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 37 1 17 7 5 48 6.444 2131.862 22.8 25.2 12.599 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 38 1 19 1 1 24 6.444 2131.862 11.4 12.6 6.299 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 39 1 18 6 0 24 6.453 2140.726 23.8 39.3 5.044 6.453 0.000 0.000 0.286312 0.822082 1.660481 1.000000 - 40 1 14 10 8 48 6.453 2140.726 47.6 78.6 10.088 6.453 0.000 0.000 0.286312 0.822082 1.660480 1.000000 - 41 1 16 10 2 48 6.453 2140.726 47.6 78.6 10.088 6.453 0.000 0.000 0.286312 0.822082 1.660480 1.000000 - 42 1 18 4 4 24 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624627 1.000000 - 43 1 14 12 4 48 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624626 1.000000 - 44 1 16 8 6 48 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624625 1.000000 - 45 1 15 9 7 48 6.467 2155.749 25.6 56.2 12.880 6.467 0.000 0.000 0.288321 0.816353 1.615725 1.000000 - 46 1 15 11 3 48 6.467 2155.749 25.6 56.2 12.880 6.467 0.000 0.000 0.288321 0.816353 1.615725 1.000000 - 47 1 12 12 8 24 6.476 2164.916 26.8 63.5 23.505 6.476 0.000 0.000 0.289547 0.812896 1.589172 1.000000 - 48 1 13 13 3 24 6.492 2180.458 14.4 16.7 5.099 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 49 1 15 11 1 48 6.492 2180.458 28.9 33.4 10.198 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 50 1 17 7 3 48 6.492 2180.458 28.9 33.4 10.198 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 51 1 18 4 2 48 6.501 2189.945 60.5 74.6 10.376 6.501 0.000 0.000 0.292894 0.803606 1.519467 1.000000 - 52 1 12 10 10 24 6.501 2189.945 30.2 37.3 5.188 6.501 0.000 0.000 0.292894 0.803606 1.519466 1.000000 - 53 1 14 12 2 48 6.501 2189.945 60.5 74.6 10.377 6.501 0.000 0.000 0.292894 0.803606 1.519466 1.000000 - 54 1 13 13 1 24 6.517 2206.036 16.3 21.4 4.559 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 55 1 17 5 5 24 6.517 2206.036 16.3 21.4 4.559 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 56 1 17 7 1 48 6.517 2206.036 32.5 42.8 9.118 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 57 1 13 11 7 48 6.517 2206.036 32.5 42.8 9.118 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 58 1 16 8 4 48 6.527 2215.862 68.1 78.5 25.079 6.527 0.000 0.000 0.296361 0.794206 1.451363 1.000000 - 59 1 18 2 2 24 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789465 1.417913 1.000000 - 60 1 14 10 6 48 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789465 1.417913 1.000000 + 1 1 14 14 4 24 6.329 2010.863 11.2 0.0 9.865 6.329 0.000 0.000 0.268943 0.875360 2.121864 1.000000 + 2 1 20 2 2 24 6.329 2010.863 11.2 0.0 9.865 6.329 0.000 0.000 0.268943 0.875360 2.121864 1.000000 + 3 1 16 12 2 48 6.338 2020.793 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.871059 2.081204 1.000000 + 4 1 18 8 4 48 6.338 2020.793 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.871059 2.081204 1.000000 + 5 1 14 12 8 48 6.338 2020.793 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.871059 2.081204 1.000000 + 6 1 15 13 3 48 6.341 2023.298 12.8 0.0 21.384 6.341 0.000 0.000 0.270606 0.869980 2.071103 1.000000 + 7 1 16 12 0 24 6.348 2030.871 13.4 0.0 17.134 6.348 0.000 0.000 0.271619 0.866736 2.040947 1.000000 + 8 1 20 0 0 6 6.348 2030.871 3.3 0.0 4.283 6.348 0.000 0.000 0.271619 0.866736 2.040947 1.000000 + 9 1 14 14 2 24 6.357 2041.103 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862391 2.001088 1.000000 + 10 1 14 10 10 24 6.357 2041.103 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862391 2.001088 1.000000 + 11 1 18 6 6 24 6.357 2041.103 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862391 2.001088 1.000000 + 12 1 15 11 7 48 6.360 2043.685 14.4 0.0 5.650 6.360 0.000 0.000 0.273333 0.861302 1.991186 1.000000 + 13 1 15 13 1 48 6.360 2043.685 14.4 0.0 5.650 6.360 0.000 0.000 0.273333 0.861302 1.991186 1.000000 + 14 1 17 9 5 48 6.360 2043.685 14.4 0.0 5.650 6.360 0.000 0.000 0.273333 0.861302 1.991186 1.000000 + 15 1 19 5 3 48 6.360 2043.685 14.4 0.0 5.650 6.360 0.000 0.000 0.273333 0.861302 1.991186 1.000000 + 16 1 14 14 0 12 6.367 2051.490 7.5 4.1 2.457 6.367 0.000 0.000 0.274377 0.858025 1.961631 1.000000 + 17 1 16 10 6 48 6.367 2051.490 29.9 16.5 9.828 6.367 0.000 0.000 0.274377 0.858025 1.961631 1.000000 + 18 1 18 8 2 48 6.367 2051.490 29.9 16.5 9.828 6.367 0.000 0.000 0.274377 0.858025 1.961631 1.000000 + 19 1 12 12 10 24 6.377 2062.038 0.0 0.0 0.000 6.377 0.000 0.000 0.275787 0.853636 1.922573 1.000000 + 20 1 13 13 7 24 6.380 2064.700 8.1 2.9 4.677 6.380 0.000 0.000 0.276143 0.852535 1.912872 1.000000 + 21 1 15 9 9 24 6.380 2064.700 8.1 2.9 4.677 6.380 0.000 0.000 0.276143 0.852535 1.912872 1.000000 + 22 1 17 7 7 24 6.380 2064.700 8.1 2.9 4.677 6.380 0.000 0.000 0.276143 0.852535 1.912872 1.000000 + 23 1 19 5 1 48 6.380 2064.700 16.1 5.8 9.354 6.380 0.000 0.000 0.276143 0.852535 1.912872 1.000000 + 24 1 16 8 8 24 6.387 2072.750 16.8 23.4 19.496 6.387 0.000 0.000 0.277220 0.849224 1.883917 1.000000 + 25 1 17 9 3 48 6.400 2086.377 18.0 3.0 13.725 6.400 0.000 0.000 0.279043 0.843677 1.836159 1.000000 + 26 1 19 3 3 24 6.400 2086.377 9.0 1.5 6.863 6.400 0.000 0.000 0.279043 0.843677 1.836159 1.000000 + 27 1 18 6 4 48 6.408 2094.684 37.8 34.1 12.360 6.408 0.000 0.000 0.280154 0.840332 1.807806 1.000000 + 28 1 14 12 6 48 6.408 2094.684 37.8 34.1 12.360 6.408 0.000 0.000 0.280154 0.840331 1.807806 1.000000 + 29 1 16 10 4 48 6.419 2105.916 0.0 0.0 0.000 6.419 0.000 0.000 0.281656 0.835850 1.770351 1.000000 + 30 1 13 11 9 48 6.422 2108.752 20.3 41.5 8.054 6.422 0.000 0.000 0.282035 0.834725 1.761050 1.000000 + 31 1 15 11 5 48 6.422 2108.752 20.3 41.5 8.054 6.422 0.000 0.000 0.282035 0.834725 1.761050 1.000000 + 32 1 17 9 1 48 6.422 2108.752 20.3 41.5 8.054 6.422 0.000 0.000 0.282035 0.834725 1.761050 1.000000 + 33 1 19 3 1 48 6.422 2108.752 20.3 41.5 8.054 6.422 0.000 0.000 0.282035 0.834725 1.761050 1.000000 + 34 1 18 6 2 48 6.442 2128.932 0.0 0.0 0.000 6.442 0.000 0.000 0.284734 0.826813 1.696644 1.000000 + 35 1 11 11 11 8 6.444 2131.862 3.8 4.2 2.100 6.444 0.000 0.000 0.285126 0.825677 1.687542 1.000000 + 36 1 13 13 5 24 6.444 2131.862 11.4 12.6 6.300 6.444 0.000 0.000 0.285126 0.825677 1.687542 1.000000 + 37 1 17 7 5 48 6.444 2131.862 22.8 25.2 12.599 6.444 0.000 0.000 0.285126 0.825677 1.687542 1.000000 + 38 1 19 1 1 24 6.444 2131.862 11.4 12.6 6.300 6.444 0.000 0.000 0.285126 0.825677 1.687542 1.000000 + 39 1 14 10 8 48 6.453 2140.727 47.6 78.5 10.088 6.453 0.000 0.000 0.286312 0.822258 1.660391 1.000000 + 40 1 16 10 2 48 6.453 2140.727 47.6 78.5 10.088 6.453 0.000 0.000 0.286312 0.822258 1.660391 1.000000 + 41 1 18 6 0 24 6.453 2140.727 23.8 39.3 5.044 6.453 0.000 0.000 0.286312 0.822258 1.660391 1.000000 + 42 1 18 4 4 24 6.465 2152.720 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817677 1.624538 1.000000 + 43 1 14 12 4 48 6.465 2152.720 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817677 1.624538 1.000000 + 44 1 16 8 6 48 6.465 2152.720 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817677 1.624538 1.000000 + 45 1 15 9 7 48 6.468 2155.749 25.6 56.2 12.877 6.468 0.000 0.000 0.288321 0.816528 1.615638 1.000000 + 46 1 15 11 3 48 6.468 2155.750 25.6 56.2 12.876 6.468 0.000 0.000 0.288321 0.816528 1.615637 1.000000 + 47 1 12 12 8 24 6.477 2164.917 26.8 63.4 23.503 6.477 0.000 0.000 0.289547 0.813070 1.589086 1.000000 + 48 1 13 13 3 24 6.492 2180.458 14.4 16.7 5.100 6.492 0.000 0.000 0.291626 0.807275 1.545335 1.000000 + 49 1 17 7 3 48 6.492 2180.458 28.9 33.5 10.201 6.492 0.000 0.000 0.291626 0.807275 1.545335 1.000000 + 50 1 15 11 1 48 6.492 2180.458 28.9 33.5 10.201 6.492 0.000 0.000 0.291626 0.807275 1.545335 1.000000 + 51 1 18 4 2 48 6.501 2189.945 60.5 74.6 10.374 6.501 0.000 0.000 0.292894 0.803778 1.519385 1.000000 + 52 1 12 10 10 24 6.501 2189.945 30.2 37.3 5.187 6.501 0.000 0.000 0.292894 0.803778 1.519385 1.000000 + 53 1 14 12 2 48 6.501 2189.945 60.5 74.6 10.374 6.501 0.000 0.000 0.292894 0.803778 1.519385 1.000000 + 54 1 13 11 7 48 6.517 2206.036 32.5 42.8 9.117 6.517 0.000 0.000 0.295046 0.797915 1.476634 1.000000 + 55 1 13 13 1 24 6.517 2206.036 16.3 21.4 4.558 6.517 0.000 0.000 0.295046 0.797915 1.476634 1.000000 + 56 1 17 5 5 24 6.517 2206.036 16.3 21.4 4.558 6.517 0.000 0.000 0.295046 0.797915 1.476634 1.000000 + 57 1 17 7 1 48 6.517 2206.036 32.5 42.8 9.117 6.517 0.000 0.000 0.295046 0.797915 1.476634 1.000000 + 58 1 16 8 4 48 6.527 2215.863 68.1 78.5 25.086 6.527 0.000 0.000 0.296361 0.794376 1.451285 1.000000 + 59 1 14 10 6 48 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789634 1.417836 1.000000 + 60 1 18 2 2 24 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789634 1.417836 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 61 1 13 9 9 24 6.544 2232.536 18.4 12.6 8.558 6.544 0.000 0.000 0.298591 0.788275 1.409612 1.000000 - 62 1 15 9 5 48 6.544 2232.536 36.8 25.3 17.115 6.544 0.000 0.000 0.298591 0.788275 1.409612 1.000000 - 63 1 18 2 0 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784695 1.384863 1.000000 - 64 1 16 6 6 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784695 1.384863 1.000000 - 65 1 12 12 6 24 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 66 1 14 8 8 24 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 67 1 16 8 2 48 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 68 1 11 11 9 24 6.571 2260.014 20.8 0.0 7.032 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 69 1 15 7 7 24 6.571 2260.014 20.8 0.0 7.032 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 70 1 17 5 3 48 6.571 2260.014 41.6 0.0 14.064 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 71 1 16 8 0 24 6.582 2270.583 43.5 7.6 24.549 6.582 0.000 0.000 0.303679 0.775066 1.319964 1.000000 - 72 1 17 5 1 48 6.600 2288.532 47.1 26.9 9.674 6.600 0.000 0.000 0.306080 0.768987 1.280216 1.000000 - 73 1 13 11 5 48 6.600 2288.532 47.1 26.9 9.674 6.600 0.000 0.000 0.306080 0.768987 1.280216 1.000000 - 74 1 15 9 3 48 6.600 2288.533 47.1 26.9 9.673 6.600 0.000 0.000 0.306080 0.768987 1.280215 1.000000 - 75 1 14 10 4 48 6.611 2299.509 98.6 110.9 26.500 6.611 0.000 0.000 0.307548 0.765316 1.256667 1.000000 - 76 1 12 10 8 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760395 1.225620 1.000000 - 77 1 16 6 4 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760395 1.225620 1.000000 - 78 1 15 9 1 48 6.631 2318.159 53.3 63.0 19.109 6.631 0.000 0.000 0.310042 0.759159 1.217921 1.000000 - 79 1 17 3 3 24 6.631 2318.159 26.7 31.5 9.555 6.631 0.000 0.000 0.310042 0.759159 1.217921 1.000000 - 80 1 12 12 4 24 6.642 2329.569 55.9 104.4 26.319 6.642 0.000 0.000 0.311568 0.755441 1.194974 1.000000 - 81 1 10 10 10 8 6.658 2345.048 0.0 0.0 0.000 6.658 0.000 0.000 0.313639 0.750454 1.164728 1.000000 - 82 1 14 10 2 48 6.658 2345.048 0.0 0.0 0.000 6.658 0.000 0.000 0.313639 0.750454 1.164728 1.000000 - 83 1 13 9 7 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 84 1 13 11 3 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 85 1 15 7 5 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 86 1 17 3 1 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 87 1 14 8 6 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 88 1 14 10 0 24 6.675 2360.840 63.3 117.6 6.454 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 89 1 16 6 2 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 90 1 12 12 2 24 6.691 2376.955 0.0 0.0 0.000 6.691 0.000 0.000 0.317906 0.740381 1.105438 1.000000 - 91 1 11 11 7 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 92 1 13 11 1 48 6.696 2381.036 68.6 150.2 15.430 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 93 1 17 1 1 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 94 1 12 12 0 12 6.709 2393.405 36.1 72.5 10.127 6.709 0.000 0.000 0.320106 0.735292 1.076394 1.000000 - 95 1 16 4 4 24 6.709 2393.405 72.1 144.9 20.253 6.709 0.000 0.000 0.320106 0.735292 1.076394 1.000000 - 96 1 11 9 9 24 6.731 2414.455 39.1 65.1 10.673 6.731 0.000 0.000 0.322922 0.728882 1.040652 1.000000 - 97 1 15 7 3 48 6.731 2414.455 78.2 130.2 21.346 6.731 0.000 0.000 0.322922 0.728881 1.040652 1.000000 - 98 1 12 10 6 48 6.744 2427.355 164.0 306.2 31.441 6.744 0.000 0.000 0.324647 0.725008 1.019507 1.000000 - 99 1 14 8 4 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719811 0.991665 1.000000 - 100 1 16 4 2 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719811 0.991665 1.000000 - 101 1 13 9 5 48 6.768 2449.323 89.1 118.9 13.769 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 102 1 15 5 5 24 6.768 2449.323 44.5 59.5 6.884 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 103 1 15 7 1 48 6.768 2449.323 89.1 118.9 13.768 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 104 1 12 8 8 24 6.782 2462.793 93.5 170.4 16.528 6.782 0.000 0.000 0.329386 0.714576 0.964224 1.000000 - 105 1 16 4 0 24 6.782 2462.793 93.5 170.4 16.528 6.782 0.000 0.000 0.329386 0.714576 0.964224 1.000000 - 106 1 14 6 6 24 6.802 2481.104 0.0 0.0 0.000 6.802 0.000 0.000 0.331835 0.709302 0.937183 1.000000 - 107 1 11 11 5 24 6.807 2485.746 50.8 91.0 15.742 6.807 0.000 0.000 0.332456 0.707977 0.930485 1.000000 - 108 1 13 7 7 24 6.807 2485.746 50.8 91.0 15.742 6.807 0.000 0.000 0.332456 0.707977 0.930485 1.000000 - 109 1 10 10 8 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 110 1 14 8 2 48 6.822 2499.830 213.7 282.7 18.509 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 111 1 16 2 2 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 112 1 12 10 4 48 6.843 2518.986 0.0 0.0 0.000 6.843 0.000 0.000 0.336902 0.698635 0.884302 1.000000 - 113 1 13 9 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697290 0.877805 1.000000 - 114 1 15 5 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697290 0.877805 1.000000 - 115 1 16 0 0 6 6.864 2538.589 30.6 77.4 30.171 6.864 0.000 0.000 0.339524 0.693240 0.858463 1.000000 - 116 1 11 9 7 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 117 1 11 11 3 24 6.891 2563.749 66.6 75.2 5.485 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 118 1 13 9 1 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 119 1 15 5 1 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 120 1 12 10 2 48 6.908 2579.209 280.5 400.5 19.355 6.908 0.000 0.000 0.344957 0.682322 0.807986 1.000000 + 61 1 13 9 9 24 6.544 2232.536 18.4 12.6 8.554 6.544 0.000 0.000 0.298591 0.788444 1.409536 1.000000 + 62 1 15 9 5 48 6.544 2232.536 36.8 25.3 17.109 6.544 0.000 0.000 0.298591 0.788444 1.409536 1.000000 + 63 1 16 6 6 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784863 1.384788 1.000000 + 64 1 18 2 0 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784863 1.384788 1.000000 + 65 1 12 12 6 24 6.568 2256.524 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.780062 1.352140 1.000000 + 66 1 14 8 8 24 6.568 2256.524 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.780062 1.352140 1.000000 + 67 1 16 8 2 48 6.568 2256.524 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.780062 1.352140 1.000000 + 68 1 15 7 7 24 6.572 2260.014 20.8 0.0 7.033 6.572 0.000 0.000 0.302266 0.778857 1.344041 1.000000 + 69 1 11 11 9 24 6.572 2260.014 20.8 0.0 7.033 6.572 0.000 0.000 0.302266 0.778857 1.344040 1.000000 + 70 1 17 5 3 48 6.572 2260.014 41.6 0.0 14.066 6.572 0.000 0.000 0.302266 0.778857 1.344040 1.000000 + 71 1 16 8 0 24 6.582 2270.583 43.5 7.7 24.551 6.582 0.000 0.000 0.303679 0.775232 1.319893 1.000000 + 72 1 15 9 3 48 6.601 2288.533 47.1 26.9 9.672 6.601 0.000 0.000 0.306080 0.769152 1.280147 1.000000 + 73 1 13 11 5 48 6.601 2288.533 47.1 26.9 9.672 6.601 0.000 0.000 0.306080 0.769152 1.280147 1.000000 + 74 1 17 5 1 48 6.601 2288.533 47.1 26.9 9.672 6.601 0.000 0.000 0.306080 0.769152 1.280147 1.000000 + 75 1 14 10 4 48 6.612 2299.509 98.6 110.9 26.498 6.612 0.000 0.000 0.307548 0.765480 1.256601 1.000000 + 76 1 12 10 8 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760558 1.225555 1.000000 + 77 1 16 6 4 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760558 1.225555 1.000000 + 78 1 15 9 1 48 6.631 2318.159 53.3 63.0 19.106 6.631 0.000 0.000 0.310042 0.759322 1.217856 1.000000 + 79 1 17 3 3 24 6.631 2318.159 26.7 31.5 9.553 6.631 0.000 0.000 0.310042 0.759322 1.217856 1.000000 + 80 1 12 12 4 24 6.643 2329.569 55.9 104.3 26.312 6.643 0.000 0.000 0.311568 0.755603 1.194910 1.000000 + 81 1 10 10 10 8 6.659 2345.049 0.0 0.0 0.000 6.659 0.000 0.000 0.313639 0.750615 1.164666 1.000000 + 82 1 14 10 2 48 6.659 2345.049 0.0 0.0 0.000 6.659 0.000 0.000 0.313639 0.750615 1.164666 1.000000 + 83 1 13 9 7 48 6.663 2348.967 60.5 82.6 7.901 6.663 0.000 0.000 0.314163 0.749363 1.157168 1.000000 + 84 1 13 11 3 48 6.663 2348.967 60.5 82.6 7.901 6.663 0.000 0.000 0.314163 0.749363 1.157168 1.000000 + 85 1 15 7 5 48 6.663 2348.967 60.5 82.6 7.901 6.663 0.000 0.000 0.314163 0.749363 1.157168 1.000000 + 86 1 17 3 1 48 6.663 2348.967 60.5 82.6 7.901 6.663 0.000 0.000 0.314163 0.749363 1.157168 1.000000 + 87 1 14 8 6 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745594 1.134823 1.000000 + 88 1 14 10 0 24 6.675 2360.840 63.3 117.6 6.453 6.675 0.000 0.000 0.315751 0.745594 1.134823 1.000000 + 89 1 16 6 2 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745594 1.134823 1.000000 + 90 1 12 12 2 24 6.692 2376.955 0.0 0.0 0.000 6.692 0.000 0.000 0.317906 0.740539 1.105380 1.000000 + 91 1 11 11 7 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739270 1.098081 1.000000 + 92 1 13 11 1 48 6.696 2381.036 68.6 150.2 15.431 6.696 0.000 0.000 0.318452 0.739270 1.098081 1.000000 + 93 1 17 1 1 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739270 1.098081 1.000000 + 94 1 16 4 4 24 6.709 2393.405 72.1 144.9 20.252 6.709 0.000 0.000 0.320106 0.735450 1.076338 1.000000 + 95 1 12 12 0 12 6.709 2393.405 36.1 72.5 10.127 6.709 0.000 0.000 0.320106 0.735450 1.076337 1.000000 + 96 1 15 7 3 48 6.731 2414.456 78.2 130.3 21.343 6.731 0.000 0.000 0.322922 0.729038 1.040597 1.000000 + 97 1 11 9 9 24 6.731 2414.456 39.1 65.1 10.671 6.731 0.000 0.000 0.322922 0.729038 1.040597 1.000000 + 98 1 12 10 6 48 6.745 2427.356 164.0 306.2 31.440 6.745 0.000 0.000 0.324647 0.725163 1.019454 1.000000 + 99 1 14 8 4 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719965 0.991613 1.000000 + 100 1 16 4 2 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719965 0.991613 1.000000 + 101 1 15 7 1 48 6.768 2449.323 89.1 118.9 13.768 6.768 0.000 0.000 0.327585 0.718659 0.984716 1.000000 + 102 1 13 9 5 48 6.768 2449.323 89.1 118.9 13.768 6.768 0.000 0.000 0.327585 0.718659 0.984716 1.000000 + 103 1 15 5 5 24 6.768 2449.323 44.5 59.5 6.884 6.768 0.000 0.000 0.327585 0.718659 0.984716 1.000000 + 104 1 16 4 0 24 6.782 2462.793 93.5 170.4 16.533 6.782 0.000 0.000 0.329387 0.714729 0.964173 1.000000 + 105 1 12 8 8 24 6.782 2462.794 93.5 170.4 16.534 6.782 0.000 0.000 0.329387 0.714729 0.964173 1.000000 + 106 1 14 6 6 24 6.802 2481.104 0.0 0.0 0.000 6.802 0.000 0.000 0.331836 0.709454 0.937134 1.000000 + 107 1 13 7 7 24 6.807 2485.746 50.8 91.0 15.739 6.807 0.000 0.000 0.332456 0.708129 0.930437 1.000000 + 108 1 11 11 5 24 6.807 2485.747 50.8 91.0 15.739 6.807 0.000 0.000 0.332456 0.708129 0.930436 1.000000 + 109 1 10 10 8 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.704139 0.910495 1.000000 + 110 1 14 8 2 48 6.822 2499.830 213.7 282.7 18.508 6.822 0.000 0.000 0.334340 0.704139 0.910495 1.000000 + 111 1 16 2 2 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.704139 0.910495 1.000000 + 112 1 12 10 4 48 6.843 2518.986 0.0 0.0 0.000 6.843 0.000 0.000 0.336902 0.698785 0.884256 1.000000 + 113 1 13 9 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697440 0.877760 1.000000 + 114 1 15 5 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697440 0.877760 1.000000 + 115 1 16 0 0 6 6.864 2538.590 30.6 77.4 30.173 6.864 0.000 0.000 0.339524 0.693389 0.858419 1.000000 + 116 1 11 9 7 48 6.892 2563.750 133.2 150.4 10.968 6.892 0.000 0.000 0.342889 0.686584 0.826685 1.000000 + 117 1 11 11 3 24 6.892 2563.750 66.6 75.2 5.484 6.892 0.000 0.000 0.342889 0.686584 0.826685 1.000000 + 118 1 13 9 1 48 6.892 2563.750 133.2 150.4 10.968 6.892 0.000 0.000 0.342889 0.686584 0.826685 1.000000 + 119 1 15 5 1 48 6.892 2563.750 133.2 150.4 10.968 6.892 0.000 0.000 0.342889 0.686584 0.826685 1.000000 + 120 1 12 10 2 48 6.909 2579.209 280.5 400.5 19.354 6.909 0.000 0.000 0.344957 0.682468 0.807945 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 121 1 14 6 4 48 6.908 2579.209 280.5 400.5 19.355 6.908 0.000 0.000 0.344957 0.682322 0.807986 1.000000 - 122 1 12 8 6 48 6.931 2600.264 0.0 0.0 0.000 6.931 0.000 0.000 0.347773 0.676797 0.783349 1.000000 - 123 1 9 9 9 8 6.937 2605.609 25.5 32.6 3.424 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 124 1 11 11 1 24 6.937 2605.609 76.4 97.7 10.272 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 125 1 13 7 5 48 6.937 2605.609 152.8 195.4 20.545 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 126 1 15 3 3 24 6.937 2605.609 76.4 97.7 10.272 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 127 1 10 10 6 24 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665610 0.735276 1.000000 - 128 1 14 6 2 48 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665610 0.735276 1.000000 - 129 1 15 3 1 48 6.986 2649.589 175.9 38.4 36.239 6.986 0.000 0.000 0.354369 0.664198 0.729379 1.000000 - 130 1 14 6 0 24 7.005 2666.665 185.4 172.1 38.035 7.005 0.000 0.000 0.356653 0.659945 0.711840 1.000000 - 131 1 10 8 8 24 7.031 2689.955 0.0 0.0 0.000 7.031 0.000 0.000 0.359768 0.654231 0.688805 1.000000 - 132 1 14 4 4 24 7.031 2689.955 0.0 0.0 0.000 7.031 0.000 0.000 0.359768 0.654231 0.688805 1.000000 - 133 1 11 9 5 48 7.038 2695.873 202.8 215.1 16.271 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 134 1 13 7 3 48 7.038 2695.873 202.8 215.1 16.271 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 135 1 15 1 1 24 7.038 2695.873 101.4 107.6 8.135 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 136 1 12 8 4 48 7.058 2713.866 428.4 741.5 40.797 7.058 0.000 0.000 0.362966 0.648467 0.666171 1.000000 - 137 1 11 7 7 24 7.093 2744.671 117.3 167.5 10.090 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 138 1 13 5 5 24 7.093 2744.671 117.3 167.5 10.090 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 139 1 13 7 1 48 7.093 2744.671 234.5 335.0 20.180 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 140 1 10 10 4 24 7.115 2763.666 247.9 364.5 11.665 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 141 1 12 6 6 24 7.115 2763.666 247.9 364.5 11.665 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 142 1 14 4 2 48 7.115 2763.666 495.7 729.0 23.330 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 143 1 12 8 2 48 7.145 2789.616 0.0 0.0 0.000 7.145 0.000 0.000 0.373097 0.630858 0.600672 1.000000 - 144 1 9 9 7 24 7.152 2796.219 135.9 235.7 14.396 7.152 0.000 0.000 0.373981 0.629368 0.595376 1.000000 - 145 1 11 9 3 48 7.152 2796.219 271.8 471.5 28.792 7.152 0.000 0.000 0.373981 0.629368 0.595376 1.000000 - 146 1 12 8 0 24 7.175 2816.312 287.5 489.5 42.686 7.175 0.000 0.000 0.376668 0.624878 0.579640 1.000000 - 147 1 10 10 2 24 7.207 2843.788 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618841 0.559008 1.000000 - 148 1 14 2 2 24 7.207 2843.788 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618841 0.559008 1.000000 - 149 1 11 9 1 48 7.215 2850.784 316.0 374.9 22.583 7.215 0.000 0.000 0.381278 0.617322 0.553913 1.000000 - 150 1 13 5 3 48 7.215 2850.784 316.0 374.9 22.583 7.215 0.000 0.000 0.381278 0.617322 0.553913 1.000000 - 151 1 10 8 6 48 7.240 2872.085 669.3 887.4 28.617 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 152 1 10 10 0 12 7.240 2872.085 167.3 221.9 7.154 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 153 1 14 2 0 24 7.240 2872.085 334.6 443.7 14.308 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 154 1 12 6 4 48 7.274 2901.244 0.0 0.0 0.000 7.274 0.000 0.000 0.388027 0.606585 0.518948 1.000000 - 155 1 11 7 5 48 7.283 2908.675 368.6 382.7 23.826 7.283 0.000 0.000 0.389021 0.605036 0.514052 1.000000 - 156 1 13 5 1 48 7.283 2908.674 368.6 382.7 23.827 7.283 0.000 0.000 0.389021 0.605036 0.514053 1.000000 - 157 1 8 8 8 8 7.309 2931.310 130.2 131.9 44.361 7.309 0.000 0.000 0.392048 0.600364 0.499518 1.000000 - 158 1 9 9 5 24 7.355 2970.240 215.6 48.0 23.113 7.355 0.000 0.000 0.397255 0.592495 0.475794 1.000000 - 159 1 13 3 3 24 7.355 2970.240 215.6 48.0 23.113 7.355 0.000 0.000 0.397255 0.592495 0.475794 1.000000 - 160 1 12 6 2 48 7.384 2994.356 915.8 797.5 51.568 7.384 0.000 0.000 0.400480 0.587723 0.461861 1.000000 - 161 1 10 8 4 48 7.424 3027.444 0.0 0.0 0.000 7.424 0.000 0.000 0.404906 0.581299 0.443633 1.000000 - 162 1 9 7 7 24 7.434 3035.889 253.2 223.7 10.581 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 163 1 11 7 3 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 164 1 13 3 1 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 165 1 12 4 4 24 7.465 3061.654 538.4 620.0 51.413 7.465 0.000 0.000 0.409481 0.574804 0.425806 1.000000 - 166 1 10 6 6 24 7.508 3097.050 0.0 0.0 0.000 7.508 0.000 0.000 0.414215 0.568235 0.408380 1.000000 - 167 1 9 9 3 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404086 1.000000 - 168 1 13 1 1 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404086 1.000000 - 169 1 11 5 5 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404085 1.000000 - 170 1 11 7 1 48 7.519 3106.092 597.1 597.3 22.310 7.519 0.000 0.000 0.415425 0.566581 0.404085 1.000000 - 171 1 10 8 2 48 7.552 3133.702 1272.0 1457.6 58.733 7.552 0.000 0.000 0.419117 0.561589 0.391354 1.000000 - 172 1 8 8 6 24 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554863 0.374728 1.000000 - 173 1 12 4 2 48 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554863 0.374729 1.000000 - 174 1 9 9 1 24 7.611 3181.402 353.6 130.0 50.766 7.611 0.000 0.000 0.425497 0.553169 0.370635 1.000000 - 175 1 12 4 0 24 7.647 3211.089 754.4 686.8 56.784 7.647 0.000 0.000 0.429467 0.548054 0.358504 1.000000 - 176 1 9 7 5 48 7.711 3262.470 841.6 915.4 30.362 7.711 0.000 0.000 0.436339 0.539423 0.338786 1.000000 - 177 1 11 5 3 48 7.711 3262.470 841.6 915.4 30.362 7.711 0.000 0.000 0.436339 0.539423 0.338786 1.000000 - 178 1 10 6 4 48 7.751 3294.508 1799.2 2027.7 46.573 7.751 0.000 0.000 0.440624 0.534177 0.327257 1.000000 - 179 1 12 2 2 24 7.751 3294.508 899.6 1013.8 23.286 7.751 0.000 0.000 0.440624 0.534177 0.327257 1.000000 - 180 1 7 7 7 8 7.821 3350.069 167.8 158.9 8.603 7.821 0.000 0.000 0.448055 0.525318 0.308541 1.000000 + 121 1 14 6 4 48 6.909 2579.209 280.5 400.5 19.354 6.909 0.000 0.000 0.344957 0.682468 0.807945 1.000000 + 122 1 12 8 6 48 6.932 2600.264 0.0 0.0 0.000 6.932 0.000 0.000 0.347773 0.676942 0.783309 1.000000 + 123 1 9 9 9 8 6.938 2605.609 25.5 32.6 3.424 6.938 0.000 0.000 0.348487 0.675554 0.777213 1.000000 + 124 1 11 11 1 24 6.938 2605.609 76.4 97.7 10.271 6.938 0.000 0.000 0.348487 0.675554 0.777213 1.000000 + 125 1 13 7 5 48 6.938 2605.609 152.8 195.4 20.542 6.938 0.000 0.000 0.348487 0.675554 0.777213 1.000000 + 126 1 15 3 3 24 6.938 2605.609 76.4 97.7 10.271 6.938 0.000 0.000 0.348487 0.675554 0.777213 1.000000 + 127 1 10 10 6 24 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665752 0.735239 1.000000 + 128 1 14 6 2 48 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665752 0.735239 1.000000 + 129 1 15 3 1 48 6.986 2649.589 175.9 38.4 36.242 6.986 0.000 0.000 0.354369 0.664340 0.729343 1.000000 + 130 1 14 6 0 24 7.006 2666.665 185.4 172.1 38.035 7.006 0.000 0.000 0.356653 0.660086 0.711805 1.000000 + 131 1 10 8 8 24 7.032 2689.955 0.0 0.0 0.000 7.032 0.000 0.000 0.359768 0.654371 0.688771 1.000000 + 132 1 14 4 4 24 7.032 2689.955 0.0 0.0 0.000 7.032 0.000 0.000 0.359768 0.654371 0.688771 1.000000 + 133 1 11 9 5 48 7.038 2695.874 202.8 215.2 16.274 7.038 0.000 0.000 0.360560 0.652935 0.683075 1.000000 + 134 1 13 7 3 48 7.038 2695.874 202.8 215.2 16.274 7.038 0.000 0.000 0.360560 0.652935 0.683075 1.000000 + 135 1 15 1 1 24 7.038 2695.874 101.4 107.6 8.137 7.038 0.000 0.000 0.360560 0.652935 0.683075 1.000000 + 136 1 12 8 4 48 7.059 2713.866 428.4 741.5 40.805 7.059 0.000 0.000 0.362966 0.648606 0.666138 1.000000 + 137 1 11 7 7 24 7.094 2744.672 117.3 167.5 10.090 7.094 0.000 0.000 0.367086 0.641326 0.638410 1.000000 + 138 1 13 5 5 24 7.094 2744.671 117.3 167.5 10.090 7.094 0.000 0.000 0.367086 0.641326 0.638410 1.000000 + 139 1 13 7 1 48 7.094 2744.672 234.5 335.0 20.179 7.094 0.000 0.000 0.367086 0.641326 0.638410 1.000000 + 140 1 10 10 4 24 7.115 2763.666 247.9 364.5 11.664 7.115 0.000 0.000 0.369627 0.636918 0.622073 1.000000 + 141 1 12 6 6 24 7.115 2763.666 247.9 364.5 11.664 7.115 0.000 0.000 0.369627 0.636918 0.622073 1.000000 + 142 1 14 4 2 48 7.115 2763.666 495.7 728.9 23.328 7.115 0.000 0.000 0.369627 0.636918 0.622073 1.000000 + 143 1 12 8 2 48 7.145 2789.617 0.0 0.0 0.000 7.145 0.000 0.000 0.373098 0.630993 0.600642 1.000000 + 144 1 9 9 7 24 7.153 2796.219 135.9 235.7 14.396 7.153 0.000 0.000 0.373981 0.629503 0.595347 1.000000 + 145 1 11 9 3 48 7.153 2796.219 271.8 471.5 28.792 7.153 0.000 0.000 0.373981 0.629503 0.595347 1.000000 + 146 1 12 8 0 24 7.176 2816.312 287.5 489.5 42.687 7.176 0.000 0.000 0.376668 0.625012 0.579611 1.000000 + 147 1 10 10 2 24 7.207 2843.789 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618973 0.558981 1.000000 + 148 1 14 2 2 24 7.207 2843.789 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618973 0.558981 1.000000 + 149 1 13 5 3 48 7.216 2850.784 316.0 374.9 22.581 7.216 0.000 0.000 0.381278 0.617454 0.553886 1.000000 + 150 1 11 9 1 48 7.216 2850.785 316.0 374.9 22.580 7.216 0.000 0.000 0.381278 0.617454 0.553886 1.000000 + 151 1 10 8 6 48 7.240 2872.086 669.3 887.4 28.617 7.240 0.000 0.000 0.384127 0.612875 0.538752 1.000000 + 152 1 10 10 0 12 7.240 2872.086 167.3 221.8 7.154 7.240 0.000 0.000 0.384127 0.612875 0.538752 1.000000 + 153 1 14 2 0 24 7.240 2872.086 334.6 443.7 14.309 7.240 0.000 0.000 0.384127 0.612875 0.538752 1.000000 + 154 1 12 6 4 48 7.275 2901.245 0.0 0.0 0.000 7.275 0.000 0.000 0.388027 0.606715 0.518922 1.000000 + 155 1 11 7 5 48 7.283 2908.675 368.6 382.7 23.826 7.283 0.000 0.000 0.389021 0.605165 0.514028 1.000000 + 156 1 13 5 1 48 7.283 2908.675 368.6 382.7 23.826 7.283 0.000 0.000 0.389021 0.605165 0.514028 1.000000 + 157 1 8 8 8 8 7.310 2931.311 130.2 131.8 44.361 7.310 0.000 0.000 0.392048 0.600492 0.499494 1.000000 + 158 1 9 9 5 24 7.356 2970.241 215.6 48.0 23.112 7.356 0.000 0.000 0.397255 0.592622 0.475772 1.000000 + 159 1 13 3 3 24 7.356 2970.241 215.6 48.0 23.112 7.356 0.000 0.000 0.397255 0.592622 0.475772 1.000000 + 160 1 12 6 2 48 7.385 2994.356 915.8 797.5 51.566 7.385 0.000 0.000 0.400480 0.587849 0.461839 1.000000 + 161 1 10 8 4 48 7.424 3027.445 0.0 0.0 0.000 7.424 0.000 0.000 0.404906 0.581424 0.443613 1.000000 + 162 1 9 7 7 24 7.434 3035.889 253.2 223.7 10.582 7.434 0.000 0.000 0.406035 0.579807 0.439119 1.000000 + 163 1 11 7 3 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579807 0.439119 1.000000 + 164 1 13 3 1 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579807 0.439119 1.000000 + 165 1 12 4 4 24 7.465 3061.654 538.4 619.9 51.417 7.465 0.000 0.000 0.409481 0.574927 0.425786 1.000000 + 166 1 10 6 6 24 7.508 3097.050 0.0 0.0 0.000 7.508 0.000 0.000 0.414215 0.568357 0.408361 1.000000 + 167 1 9 9 3 24 7.519 3106.093 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566702 0.404067 1.000000 + 168 1 11 5 5 24 7.519 3106.093 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566702 0.404067 1.000000 + 169 1 11 7 1 48 7.519 3106.093 597.1 597.4 22.310 7.519 0.000 0.000 0.415425 0.566702 0.404067 1.000000 + 170 1 13 1 1 24 7.519 3106.093 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566702 0.404067 1.000000 + 171 1 10 8 2 48 7.553 3133.703 1272.0 1457.5 58.734 7.553 0.000 0.000 0.419117 0.561709 0.391336 1.000000 + 172 1 8 8 6 24 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554982 0.374712 1.000000 + 173 1 12 4 2 48 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554982 0.374712 1.000000 + 174 1 9 9 1 24 7.611 3181.403 353.6 130.0 50.763 7.611 0.000 0.000 0.425497 0.553287 0.370619 1.000000 + 175 1 12 4 0 24 7.648 3211.090 754.4 686.8 56.780 7.648 0.000 0.000 0.429467 0.548172 0.358488 1.000000 + 176 1 9 7 5 48 7.711 3262.470 841.6 915.4 30.364 7.711 0.000 0.000 0.436339 0.539539 0.338772 1.000000 + 177 1 11 5 3 48 7.711 3262.470 841.6 915.4 30.364 7.711 0.000 0.000 0.436339 0.539539 0.338772 1.000000 + 178 1 12 2 2 24 7.751 3294.509 899.6 1013.8 23.287 7.751 0.000 0.000 0.440624 0.534292 0.327243 1.000000 + 179 1 10 6 4 48 7.751 3294.509 1799.2 2027.7 46.575 7.751 0.000 0.000 0.440624 0.534292 0.327243 1.000000 + 180 1 7 7 7 8 7.821 3350.069 167.8 158.9 8.603 7.821 0.000 0.000 0.448055 0.525431 0.308528 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 181 1 11 5 1 48 7.821 3350.069 1006.9 953.5 51.617 7.821 0.000 0.000 0.448055 0.525318 0.308540 1.000000 - 182 1 8 8 4 24 7.864 3384.785 1078.6 1031.4 51.686 7.864 0.000 0.000 0.452698 0.519930 0.297612 1.000000 - 183 1 12 0 0 6 7.864 3384.785 269.6 257.8 12.921 7.864 0.000 0.000 0.452698 0.519930 0.297612 1.000000 - 184 1 10 6 2 48 7.925 3432.799 0.0 0.0 0.000 7.925 0.000 0.000 0.459120 0.512658 0.283390 1.000000 - 185 1 9 7 3 48 7.941 3445.125 1211.9 1163.0 44.025 7.941 0.000 0.000 0.460769 0.510824 0.279897 1.000000 - 186 1 11 3 3 24 7.941 3445.125 605.9 581.5 22.013 7.941 0.000 0.000 0.460769 0.510824 0.279897 1.000000 - 187 1 8 6 6 24 7.989 3482.915 1301.2 1342.2 37.530 7.989 0.000 0.000 0.465823 0.505281 0.269569 1.000000 - 188 1 10 6 0 24 7.989 3482.915 1301.2 1342.2 37.530 7.989 0.000 0.000 0.465823 0.505281 0.269569 1.000000 - 189 1 8 8 2 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497795 0.256149 1.000000 - 190 1 10 4 4 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497795 0.256149 1.000000 - 191 1 9 5 5 24 8.074 3548.761 734.1 680.9 15.186 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 192 1 9 7 1 48 8.074 3548.761 1468.2 1361.9 30.371 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 193 1 11 3 1 48 8.074 3548.761 1468.2 1361.9 30.371 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 194 1 8 8 0 12 8.128 3590.107 790.3 382.8 65.821 8.128 0.000 0.000 0.480159 0.490195 0.243129 1.000000 - 195 1 7 7 5 24 8.222 3662.350 896.0 640.8 34.454 8.222 0.000 0.000 0.489821 0.480525 0.227417 1.000000 - 196 1 11 1 1 24 8.222 3662.350 896.0 640.8 34.454 8.222 0.000 0.000 0.489821 0.480525 0.227417 1.000000 - 197 1 10 4 2 48 8.282 3707.847 3870.6 3648.1 86.214 8.282 0.000 0.000 0.495906 0.474629 0.218291 1.000000 - 198 1 8 6 4 48 8.365 3771.233 0.0 0.0 0.000 8.365 0.000 0.000 0.504384 0.466652 0.206473 1.000000 - 199 1 9 5 3 48 8.387 3787.594 2206.0 1544.6 85.670 8.387 0.000 0.000 0.506572 0.464636 0.203581 1.000000 - 200 1 6 6 6 8 8.548 3908.414 0.0 0.0 0.000 8.548 0.000 0.000 0.522731 0.450273 0.184039 1.000000 - 201 1 10 2 2 24 8.548 3908.414 0.0 0.0 0.000 8.548 0.000 0.000 0.522731 0.450273 0.184039 1.000000 - 202 1 7 7 3 24 8.573 3926.635 1371.1 1370.6 29.085 8.573 0.000 0.000 0.525168 0.448183 0.181347 1.000000 - 203 1 9 5 1 48 8.573 3926.635 2742.1 2741.2 58.170 8.573 0.000 0.000 0.525168 0.448183 0.181347 1.000000 - 204 1 8 6 2 48 8.649 3982.866 5967.1 6359.8 74.638 8.649 0.000 0.000 0.532689 0.441856 0.173423 1.000000 - 205 1 10 2 0 24 8.649 3982.866 2983.5 3179.9 37.319 8.649 0.000 0.000 0.532689 0.441856 0.173423 1.000000 - 206 1 9 3 3 24 8.784 4082.204 1723.4 1693.6 31.796 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 207 1 7 5 5 24 8.784 4082.205 1723.4 1693.6 31.795 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 208 1 7 7 1 24 8.784 4082.205 1723.4 1693.6 31.795 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 209 1 8 4 4 24 8.871 4145.499 3767.9 3657.7 98.614 8.871 0.000 0.000 0.554440 0.424521 0.153392 1.000000 - 210 1 9 3 1 48 9.026 4257.863 4389.9 3961.4 96.487 9.026 0.000 0.000 0.569468 0.413318 0.141687 1.000000 - 211 1 6 6 4 24 9.126 4329.832 4825.2 4152.5 106.611 9.126 0.000 0.000 0.579094 0.406448 0.134965 1.000000 - 212 1 8 4 2 48 9.269 4431.724 0.0 0.0 0.000 9.269 0.000 0.000 0.592721 0.397103 0.126351 1.000000 - 213 1 9 1 1 24 9.306 4458.341 2839.2 2871.8 38.762 9.306 0.000 0.000 0.596281 0.394732 0.124261 1.000000 - 214 1 7 5 3 48 9.306 4458.341 5678.5 5743.6 77.524 9.306 0.000 0.000 0.596281 0.394732 0.124261 1.000000 - 215 1 8 4 0 24 9.423 4541.166 6282.7 5711.8 114.951 9.423 0.000 0.000 0.607359 0.387533 0.118139 1.000000 - 216 1 6 6 2 24 9.591 4659.138 0.0 0.0 0.000 9.591 0.000 0.000 0.623137 0.377720 0.110327 1.000000 - 217 1 5 5 5 8 9.635 4690.096 1247.3 1182.8 17.263 9.635 0.000 0.000 0.627277 0.375227 0.108437 1.000000 - 218 1 7 5 1 48 9.635 4690.096 7483.5 7096.9 103.577 9.635 0.000 0.000 0.627277 0.375227 0.108437 1.000000 - 219 1 6 6 0 12 9.774 4786.810 4173.3 4074.9 46.165 9.774 0.000 0.000 0.640212 0.367646 0.102916 1.000000 - 220 1 8 2 2 24 9.774 4786.810 8346.5 8149.8 92.329 9.774 0.000 0.000 0.640212 0.367646 0.102916 1.000000 - 221 1 6 4 4 24 9.975 4925.586 0.0 0.0 0.000 9.975 0.000 0.000 0.658773 0.357288 0.095905 1.000000 - 222 1 7 3 3 24 10.028 4962.208 5045.4 4302.2 116.023 10.028 0.000 0.000 0.663671 0.354651 0.094215 1.000000 - 223 1 8 0 0 6 10.196 5077.178 2841.8 2694.3 115.509 10.196 0.000 0.000 0.679048 0.346620 0.089295 1.000000 - 224 1 5 5 3 24 10.506 5287.938 7001.4 7370.8 53.715 10.506 0.000 0.000 0.707236 0.332805 0.081596 1.000000 - 225 1 7 3 1 48 10.506 5287.938 14002.8 14741.6 107.430 10.506 0.000 0.000 0.707236 0.332805 0.081596 1.000000 - 226 1 6 4 2 48 10.713 5427.731 31953.1 33349.7 188.681 10.713 0.000 0.000 0.725932 0.324233 0.077277 1.000000 - 227 1 5 5 1 24 11.103 5687.577 10083.1 10524.6 83.298 11.103 0.000 0.000 0.760685 0.309420 0.070579 1.000000 - 228 1 7 1 1 24 11.103 5687.577 10083.0 10524.6 83.298 11.103 0.000 0.000 0.760685 0.309420 0.070579 1.000000 - 229 1 4 4 4 8 11.367 5862.620 7800.1 7252.4 138.650 11.367 0.000 0.000 0.784097 0.300182 0.066861 1.000000 - 230 1 6 2 2 24 11.764 6123.307 0.0 0.0 0.000 11.764 0.000 0.000 0.818962 0.287402 0.062254 1.000000 - 231 1 5 3 3 24 11.873 6194.099 15263.0 15733.2 163.475 11.873 0.000 0.000 0.828430 0.284117 0.061165 1.000000 - 232 1 6 2 0 24 12.224 6422.179 36259.9 38815.7 205.412 12.224 0.000 0.000 0.858935 0.274027 0.058048 1.000000 - 233 1 4 4 2 24 12.763 6769.570 0.0 0.0 0.000 12.763 0.000 0.000 0.905397 0.259965 0.054242 1.000000 - 234 1 5 3 1 48 12.913 6865.598 49580.8 51350.2 230.476 12.913 0.000 0.000 0.918240 0.256329 0.053353 1.000000 - 235 1 4 4 0 12 13.407 7180.214 30483.2 32623.3 204.560 13.407 0.000 0.000 0.960318 0.245097 0.050837 1.000000 - 236 1 3 3 3 8 14.416 7816.827 14942.2 15436.0 65.556 14.416 0.000 0.000 1.045462 0.225136 0.047144 1.000000 - 237 1 5 1 1 24 14.416 7816.827 44826.6 46308.0 196.667 14.416 0.000 0.000 1.045462 0.225136 0.047144 1.000000 - 238 1 4 2 2 24 15.174 8290.997 116630.6 119892.8 349.085 15.174 0.000 0.000 1.108880 0.212261 0.045228 1.000000 - 239 1 3 3 1 24 16.836 9318.276 97409.3 98408.7 363.997 16.836 0.000 0.000 1.246274 0.188860 0.042537 1.000000 - 240 1 4 0 0 6 18.202 10154.356 70595.8 70164.5 356.530 18.202 0.000 0.000 1.358095 0.173310 0.041222 1.000000 + 181 1 11 5 1 48 7.821 3350.069 1006.9 953.5 51.617 7.821 0.000 0.000 0.448055 0.525431 0.308528 1.000000 + 182 1 8 8 4 24 7.865 3384.786 1078.6 1031.3 51.683 7.865 0.000 0.000 0.452698 0.520041 0.297599 1.000000 + 183 1 12 0 0 6 7.865 3384.786 269.6 257.8 12.921 7.865 0.000 0.000 0.452698 0.520041 0.297599 1.000000 + 184 1 10 6 2 48 7.926 3432.800 0.0 0.0 0.000 7.926 0.000 0.000 0.459120 0.512768 0.283378 1.000000 + 185 1 9 7 3 48 7.942 3445.126 1211.8 1163.1 44.026 7.942 0.000 0.000 0.460769 0.510933 0.279886 1.000000 + 186 1 11 3 3 24 7.942 3445.126 605.9 581.5 22.013 7.942 0.000 0.000 0.460769 0.510933 0.279886 1.000000 + 187 1 8 6 6 24 7.990 3482.916 1301.2 1342.2 37.530 7.990 0.000 0.000 0.465823 0.505389 0.269558 1.000000 + 188 1 10 6 0 24 7.990 3482.916 1301.2 1342.2 37.530 7.990 0.000 0.000 0.465823 0.505389 0.269558 1.000000 + 189 1 8 8 2 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497902 0.256139 1.000000 + 190 1 10 4 4 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497902 0.256139 1.000000 + 191 1 9 5 5 24 8.075 3548.761 734.1 680.9 15.185 8.075 0.000 0.000 0.474629 0.496012 0.252846 1.000000 + 192 1 9 7 1 48 8.075 3548.761 1468.2 1361.8 30.371 8.075 0.000 0.000 0.474629 0.496012 0.252846 1.000000 + 193 1 11 3 1 48 8.075 3548.762 1468.2 1361.9 30.370 8.075 0.000 0.000 0.474629 0.496012 0.252846 1.000000 + 194 1 8 8 0 12 8.128 3590.108 790.3 382.8 65.815 8.128 0.000 0.000 0.480159 0.490300 0.243120 1.000000 + 195 1 7 7 5 24 8.223 3662.350 896.0 640.8 34.456 8.223 0.000 0.000 0.489821 0.480628 0.227409 1.000000 + 196 1 11 1 1 24 8.223 3662.350 896.0 640.8 34.456 8.223 0.000 0.000 0.489821 0.480628 0.227409 1.000000 + 197 1 10 4 2 48 8.282 3707.847 3870.6 3648.1 86.212 8.282 0.000 0.000 0.495906 0.474731 0.218283 1.000000 + 198 1 8 6 4 48 8.366 3771.234 0.0 0.0 0.000 8.366 0.000 0.000 0.504384 0.466752 0.206466 1.000000 + 199 1 9 5 3 48 8.388 3787.595 2206.0 1544.7 85.669 8.388 0.000 0.000 0.506572 0.464735 0.203574 1.000000 + 200 1 10 2 2 24 8.549 3908.414 0.0 0.0 0.000 8.549 0.000 0.000 0.522731 0.450369 0.184033 1.000000 + 201 1 6 6 6 8 8.549 3908.414 0.0 0.0 0.000 8.549 0.000 0.000 0.522731 0.450369 0.184033 1.000000 + 202 1 7 7 3 24 8.574 3926.635 1371.0 1370.6 29.086 8.574 0.000 0.000 0.525168 0.448279 0.181342 1.000000 + 203 1 9 5 1 48 8.574 3926.635 2742.1 2741.2 58.173 8.574 0.000 0.000 0.525168 0.448279 0.181342 1.000000 + 204 1 8 6 2 48 8.650 3982.867 5967.0 6359.8 74.636 8.650 0.000 0.000 0.532689 0.441950 0.173418 1.000000 + 205 1 10 2 0 24 8.650 3982.867 2983.5 3179.9 37.318 8.650 0.000 0.000 0.532689 0.441950 0.173418 1.000000 + 206 1 7 7 1 24 8.785 4082.205 1723.4 1693.6 31.796 8.785 0.000 0.000 0.545975 0.431196 0.160712 1.000000 + 207 1 7 5 5 24 8.785 4082.205 1723.4 1693.6 31.796 8.785 0.000 0.000 0.545975 0.431196 0.160712 1.000000 + 208 1 9 3 3 24 8.785 4082.205 1723.4 1693.6 31.796 8.785 0.000 0.000 0.545975 0.431196 0.160712 1.000000 + 209 1 8 4 4 24 8.872 4145.499 3767.8 3657.6 98.609 8.872 0.000 0.000 0.554440 0.424612 0.153389 1.000000 + 210 1 9 3 1 48 9.027 4257.863 4389.9 3961.4 96.491 9.027 0.000 0.000 0.569468 0.413407 0.141684 1.000000 + 211 1 6 6 4 24 9.127 4329.833 4825.2 4152.6 106.610 9.127 0.000 0.000 0.579094 0.406535 0.134962 1.000000 + 212 1 8 4 2 48 9.270 4431.725 0.0 0.0 0.000 9.270 0.000 0.000 0.592721 0.397188 0.126349 1.000000 + 213 1 7 5 3 48 9.307 4458.342 5678.4 5743.6 77.526 9.307 0.000 0.000 0.596281 0.394817 0.124258 1.000000 + 214 1 9 1 1 24 9.307 4458.342 2839.2 2871.8 38.763 9.307 0.000 0.000 0.596281 0.394817 0.124258 1.000000 + 215 1 8 4 0 24 9.424 4541.167 6282.6 5711.8 114.949 9.424 0.000 0.000 0.607359 0.387616 0.118137 1.000000 + 216 1 6 6 2 24 9.592 4659.139 0.0 0.0 0.000 9.592 0.000 0.000 0.623137 0.377801 0.110326 1.000000 + 217 1 5 5 5 8 9.636 4690.097 1247.2 1182.8 17.263 9.636 0.000 0.000 0.627277 0.375308 0.108435 1.000000 + 218 1 7 5 1 48 9.636 4690.097 7483.4 7096.9 103.581 9.636 0.000 0.000 0.627277 0.375308 0.108435 1.000000 + 219 1 8 2 2 24 9.775 4786.810 8346.4 8149.8 92.328 9.775 0.000 0.000 0.640212 0.367725 0.102915 1.000000 + 220 1 6 6 0 12 9.775 4786.810 4173.2 4074.9 46.164 9.775 0.000 0.000 0.640212 0.367725 0.102915 1.000000 + 221 1 6 4 4 24 9.976 4925.587 0.0 0.0 0.000 9.976 0.000 0.000 0.658773 0.357364 0.095905 1.000000 + 222 1 7 3 3 24 10.029 4962.209 5045.3 4302.2 116.027 10.029 0.000 0.000 0.663671 0.354727 0.094215 1.000000 + 223 1 8 0 0 6 10.197 5077.179 2841.8 2694.3 115.506 10.197 0.000 0.000 0.679048 0.346694 0.089295 1.000000 + 224 1 5 5 3 24 10.507 5287.939 7001.3 7370.8 53.716 10.507 0.000 0.000 0.707236 0.332876 0.081596 1.000000 + 225 1 7 3 1 48 10.507 5287.939 14002.6 14741.7 107.432 10.507 0.000 0.000 0.707236 0.332876 0.081596 1.000000 + 226 1 6 4 2 48 10.715 5427.732 31952.7 33349.6 188.679 10.715 0.000 0.000 0.725933 0.324303 0.077277 1.000000 + 227 1 5 5 1 24 11.104 5687.578 10082.9 10524.6 83.300 11.104 0.000 0.000 0.760686 0.309487 0.070580 1.000000 + 228 1 7 1 1 24 11.104 5687.578 10082.9 10524.6 83.300 11.104 0.000 0.000 0.760686 0.309487 0.070580 1.000000 + 229 1 4 4 4 8 11.369 5862.621 7800.0 7252.4 138.648 11.369 0.000 0.000 0.784097 0.300246 0.066862 1.000000 + 230 1 6 2 2 24 11.766 6123.308 0.0 0.0 0.000 11.766 0.000 0.000 0.818962 0.287464 0.062255 1.000000 + 231 1 5 3 3 24 11.874 6194.101 15262.7 15733.2 163.478 11.874 0.000 0.000 0.828431 0.284178 0.061166 1.000000 + 232 1 6 2 0 24 12.225 6422.179 36259.3 38815.7 205.409 12.225 0.000 0.000 0.858935 0.274086 0.058049 1.000000 + 233 1 4 4 2 24 12.765 6769.572 0.0 0.0 0.000 12.765 0.000 0.000 0.905397 0.260021 0.054244 1.000000 + 234 1 5 3 1 48 12.915 6865.599 49579.9 51350.2 230.476 12.915 0.000 0.000 0.918240 0.256384 0.053355 1.000000 + 235 1 4 4 0 12 13.408 7180.215 30482.7 32623.2 204.560 13.408 0.000 0.000 0.960319 0.245150 0.050839 1.000000 + 236 1 5 1 1 24 14.417 7816.828 44825.8 46307.9 196.667 14.417 0.000 0.000 1.045462 0.225185 0.047146 1.000000 + 237 1 3 3 3 8 14.417 7816.828 14941.9 15436.0 65.556 14.417 0.000 0.000 1.045462 0.225185 0.047146 1.000000 + 238 1 4 2 2 24 15.176 8290.998 116628.4 119892.7 349.085 15.176 0.000 0.000 1.108880 0.212306 0.045231 1.000000 + 239 1 3 3 1 24 16.838 9318.277 97407.4 98408.5 363.997 16.838 0.000 0.000 1.246274 0.188901 0.042539 1.000000 + 240 1 4 0 0 6 18.205 10154.358 70594.4 70164.3 356.530 18.205 0.000 0.000 1.358096 0.173347 0.041225 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 241 1 2 2 2 8 20.793 11725.240 0.0 0.0 0.000 20.793 0.000 0.000 1.568193 0.150091 0.039820 1.000000 - 242 1 3 1 1 24 21.659 12246.614 312727.3 312049.6 854.916 21.659 0.000 0.000 1.637924 0.143701 0.039532 1.000000 - 243 1 2 2 0 12 25.188 14360.429 607733.1 601663.2 1585.622 25.188 0.000 0.000 1.920637 0.122549 0.038819 1.000000 - 244 1 1 1 1 8 40.558 23450.480 1508103.4 1534576.2 7018.347 40.558 0.000 0.000 3.136387 0.075045 0.038130 1.000000 + 241 1 2 2 2 8 20.796 11725.242 0.0 0.0 0.000 20.796 0.000 0.000 1.568194 0.150123 0.039823 1.000000 + 242 1 3 1 1 24 21.662 12246.616 312721.0 312049.3 854.915 21.662 0.000 0.000 1.637925 0.143732 0.039535 1.000000 + 243 1 2 2 0 12 25.192 14360.431 607720.4 601662.9 1585.621 25.192 0.000 0.000 1.920637 0.122575 0.038821 1.000000 + 244 1 1 1 1 8 40.564 23450.484 1508071.9 1534575.9 7018.346 40.564 0.000 0.000 3.136387 0.075062 0.038133 1.000000 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.314( 0.004) Fract(%): 100.00( 0.43) + => Bragg R-factor: 2.04 Vol: 160.314( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 13.9 ATZ: 129420.289 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale_ph1_pat1 0.66202003 ( +/- 0.20237621E-02 ) - -> Parameter number 2 : Bck_0_pat1 154.31580 ( +/- 0.66899031 ) - -> Parameter number 3 : Bck_1_pat1 1.3400606 ( +/- 1.1745846 ) - -> Parameter number 4 : Bck_2_pat1 37.000099 ( +/- 1.0289613 ) - -> Parameter number 5 : Cell_A_ph1_pat1 5.4323812 ( +/- 0.82761078E-04 ) - -> Parameter number 6 : Bck_3_pat1 12.332088 ( +/- 0.94643277 ) - -> Parameter number 7 : Bck_4_pat1 17.706024 ( +/- 0.92149162 ) - -> Parameter number 8 : Bck_5_pat1 4.7848639 ( +/- 0.76594722 ) - -> Parameter number 9 : Bck_6_pat1 6.8079267 ( +/- 0.53146529 ) - -> Parameter number 10 : Zero_pat1 -8.5720673 ( +/- 0.88809751E-01 ) - -> Parameter number 11 : Biso_Si_ph1 0.54095590 ( +/- 0.47808220E-02 ) - -> Parameter number 12 : Sig-1_ph1_pat1 29.639063 ( +/- 0.99631596 ) - -> Parameter number 13 : Sig-0_ph1_pat1 5.0792775 ( +/- 0.48728973 ) - -> Parameter number 14 : Beta0_ph1_pat1 0.38017113E-01( +/- 0.21114276E-03 ) - -> Parameter number 15 : Alpha1_ph1_pat1 0.23536757 ( +/- 0.51787831E-02 ) - -> Parameter number 16 : Beta1_ph1_pat1 0.10902665E-01( +/- 0.20632362E-03 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 647074863 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -2671,7 +1074,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -2680,7 +1083,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 2.072 seconds - 0.035 minutes + CPU Time: 0.258 seconds + 0.004 minutes - => Run finished at: Date: 08/06/2026 Time: 14:28:38.919 + => Run finished at: Date: 09/06/2026 Time: 12:42:03.842 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.pcr index 21bcf6127..ace123edf 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.pcr @@ -1,11 +1,11 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne -! Current global Chi2 (Bragg contrib.) = 4.412 +! Current global Chi2 (Bragg contrib.) = 4.393 ! Files => DAT-file: arg_si.dat, PCR-file: arg_si !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut -1 9 1 -4 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 3 12 1 1 1 2 0 0 + 2 0 1 0 1 0 4 0 0 -3 12 1 1 1 2 0 0 ! ! Bkpos Wdt Iabscor for Pattern# 1 150.000 30.00 2 @@ -17,20 +17,20 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne 29999.00 40000.00 ! ! - 16 !Number of refined parameters + 2 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -8.57228 101.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 + -8.56733 0.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 ! ! Background coefficients/codes for Pattern# 1 (Fourier cosine series, up to 18 coefficients) 154.316 1.340 37.000 12.332 17.706 4.785 - 21.00 31.00 41.00 61.00 71.00 81.00 + 0.00 0.00 0.00 0.00 0.00 0.00 6.808 0.000 0.000 0.000 0.000 0.000 - 91.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0421 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0355 !------------------------------------------------------------------------------- Standard-Si ! @@ -41,23 +41,23 @@ Standard-Si F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Si SI 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 - 0.00 0.00 0.00 111.00 0.00 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6620185 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 11.00000 0.00 0.00 0.00 0.00 0.00 + 0.6620058 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 0.0000 29.6492 5.0790 0.0000 0.0000 0.0000 0.0000 0 - 0.00 121.00 131.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 5.432381 5.432381 5.432381 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 - 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 +! a b c alpha beta gamma # Cell Info + 5.432382 5.432382 5.432382 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ 0.000000 0.000000 0.000000 0.038020 0.235422 0.010902 0.000000 0.000000 - 0.00 0.00 0.00 141.00 151.00 161.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 !Absorption correction parameters 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.prf index 938fbe24f..8b95d0ff8 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.prf @@ -1,6036 +1,5606 @@ - Backscattering Bank (2theta= 144.845) Si- Argonne Chi2: 3.0281 CELL: 5.43238 5.43238 5.43238 90.0000 90.0000 90.0000 SPGR: F d -3 m TEMP: 0.00 - 1 5600 1.00000 1.00000 -8.57207 7476.91016 -1.54000 1 - 430 0 2 + Backscattering Bank (2theta= 144.845) Si- Argonne CELL: 5.43238 5.43238 5.43238 90.0000 90.0000 90.0000 SPGR: F d -3 m TEMP: 0.00 + 1 5600 1.00000 1.00000 -8.56733 7476.91016 -1.54000 1 + 430 0 2 1000.09998 2000.00000 29999.00000 40000.00000 - T.O.F. Yobs Ycal Yobs-Ycal Backg Posr (hkl) K - 2000.0000 213.8 219.2 -5322.7 185.0 - 2005.0000 213.8 217.3 -5326.2 184.9 - 2010.0000 210.1 216.3 -5328.9 184.8 - 2015.0000 213.3 217.3 -5326.8 184.7 - 2020.0000 211.9 217.5 -5328.3 184.6 - 2025.0000 212.8 216.6 -5326.5 184.6 - 2030.0000 208.3 217.8 -5332.2 184.5 - 2035.0000 214.4 223.3 -5331.6 184.4 - 2040.0000 217.0 223.1 -5328.8 184.3 - 2045.0000 220.6 220.8 -5323.0 184.2 - 2050.0000 216.2 216.2 -5322.7 184.1 - 2055.0000 214.3 220.2 -5328.6 184.0 - 2060.0000 218.5 217.4 -5321.6 183.9 - 2065.0000 217.8 216.6 -5321.5 183.9 - 2070.0000 214.5 215.0 -5323.2 183.8 - 2075.0000 214.9 217.3 -5325.1 183.7 - 2080.0000 215.1 218.6 -5326.2 183.6 - 2085.0000 220.2 224.3 -5326.8 183.5 - 2090.0000 221.8 217.3 -5318.2 183.4 - 2095.0000 220.5 217.6 -5319.8 183.3 - 2100.0000 224.8 224.7 -5322.6 183.2 - 2105.0000 227.5 215.8 -5311.0 183.1 - 2110.0000 216.7 213.8 -5319.8 183.1 - 2115.0000 213.3 214.1 -5323.5 183.0 - 2120.0000 215.6 218.1 -5325.2 182.9 - 2125.0000 224.9 220.1 -5317.9 182.8 - 2130.0000 226.4 227.6 -5323.9 182.7 - 2135.0000 235.6 221.3 -5308.4 182.6 - 2140.0000 218.7 214.3 -5318.3 182.5 - 2145.0000 220.7 219.1 -5321.1 182.4 - 2150.0000 225.7 217.2 -5314.2 182.3 - 2155.0000 221.0 216.5 -5318.3 182.3 - 2160.0000 215.9 214.2 -5321.0 182.2 - 2165.0000 216.0 214.1 -5320.8 182.1 - 2170.0000 218.5 221.5 -5325.7 182.0 - 2175.0000 226.7 220.6 -5316.6 181.9 - 2180.0000 226.1 231.8 -5328.4 181.8 - 2185.0000 229.0 219.8 -5313.5 181.7 - 2190.0000 220.4 213.7 -5316.1 181.6 - 2195.0000 219.7 222.8 -5325.8 181.5 - 2200.0000 224.6 220.5 -5318.6 181.4 - 2205.0000 216.0 220.0 -5326.7 181.3 - 2210.0000 221.4 216.9 -5318.2 181.2 - 2215.0000 214.5 212.4 -5320.6 181.2 - 2220.0000 209.0 215.7 -5329.4 181.1 - 2225.0000 220.7 218.2 -5320.2 181.0 - 2230.0000 215.0 217.4 -5325.1 180.9 - 2235.0000 216.3 220.4 -5326.9 180.8 - 2240.0000 207.5 212.6 -5327.8 180.7 - 2245.0000 206.8 213.3 -5329.2 180.6 - 2250.0000 216.7 221.5 -5327.5 180.5 - 2255.0000 202.1 216.2 -5336.8 180.4 - 2260.0000 208.9 216.2 -5330.0 180.3 - 2265.0000 216.0 213.8 -5320.5 180.2 - 2270.0000 210.7 211.3 -5323.3 180.1 - 2275.0000 206.2 217.6 -5334.1 180.0 - 2280.0000 225.4 228.5 -5325.8 179.9 - 2285.0000 222.2 217.0 -5317.5 179.9 - 2290.0000 219.0 223.0 -5326.7 179.8 - 2295.0000 217.0 214.5 -5320.2 179.7 - 2300.0000 216.1 210.7 -5317.3 179.6 - 2305.0000 208.8 214.7 -5328.6 179.5 - 2310.0000 223.2 219.8 -5319.3 179.4 - 2315.0000 216.5 213.3 -5319.5 179.3 - 2320.0000 221.3 216.9 -5318.3 179.2 - 2325.0000 216.1 212.3 -5318.9 179.1 - 2330.0000 209.5 210.3 -5323.5 179.0 - 2335.0000 218.1 219.2 -5323.8 178.9 - 2340.0000 245.6 240.0 -5317.1 178.8 - 2345.0000 244.2 222.1 -5300.6 178.7 - 2350.0000 241.4 243.4 -5324.7 178.6 - 2355.0000 259.1 232.5 -5296.1 178.5 - 2360.0000 232.9 210.6 -5300.4 178.4 - 2365.0000 227.8 210.9 -5305.8 178.3 - 2370.0000 226.8 223.1 -5319.0 178.2 - 2375.0000 230.4 220.0 -5312.3 178.1 - 2380.0000 224.0 214.9 -5313.6 178.0 - 2385.0000 226.3 221.8 -5318.2 177.9 - 2390.0000 218.9 211.3 -5315.1 177.9 - 2395.0000 214.4 208.7 -5317.0 177.8 - 2400.0000 216.1 212.1 -5318.7 177.7 - 2405.0000 218.6 222.6 -5326.7 177.6 - 2410.0000 228.0 214.3 -5309.0 177.5 - 2415.0000 221.5 220.2 -5321.4 177.4 - 2420.0000 236.4 225.5 -5311.8 177.3 - 2425.0000 223.8 210.3 -5309.2 177.2 - 2430.0000 214.3 208.2 -5316.6 177.1 - 2435.0000 212.4 215.2 -5325.5 177.0 - 2440.0000 236.3 234.6 -5321.0 176.9 - 2445.0000 229.4 217.8 -5311.1 176.8 - 2450.0000 216.4 219.5 -5325.8 176.7 - 2455.0000 236.0 228.5 -5315.2 176.6 - 2460.0000 228.8 210.9 -5304.8 176.5 - 2465.0000 220.3 207.3 -5309.7 176.4 - 2470.0000 215.2 208.7 -5316.2 176.3 - 2475.0000 215.3 217.5 -5325.0 176.2 - 2480.0000 221.5 214.8 -5316.0 176.1 - 2485.0000 215.9 218.6 -5325.4 176.0 - 2490.0000 247.2 256.2 -5331.7 175.9 - 2495.0000 252.4 229.4 -5299.8 175.8 - 2500.0000 223.3 207.7 -5307.1 175.7 - 2505.0000 219.3 207.0 -5310.4 175.6 - 2510.0000 213.1 215.9 -5325.5 175.5 - 2515.0000 235.9 233.8 -5320.6 175.4 - 2520.0000 228.2 214.5 -5309.0 175.3 - 2525.0000 209.0 207.7 -5321.4 175.2 - 2530.0000 217.8 209.5 -5314.4 175.1 - 2535.0000 205.4 206.7 -5324.1 175.0 - 2540.0000 208.3 205.7 -5320.1 174.9 - 2545.0000 207.1 206.9 -5322.5 174.8 - 2550.0000 219.5 225.4 -5328.7 174.7 - 2555.0000 257.3 260.0 -5325.4 174.6 - 2560.0000 243.2 223.0 -5302.5 174.5 - 2565.0000 232.1 225.7 -5316.3 174.4 - 2570.0000 270.4 270.3 -5322.6 174.3 - 2575.0000 257.0 229.5 -5295.2 174.2 - 2580.0000 218.6 206.2 -5310.3 174.1 - 2585.0000 212.7 205.1 -5315.1 174.0 - 2590.0000 209.4 210.7 -5324.0 173.9 - 2595.0000 231.1 238.3 -5329.9 173.8 - 2600.0000 233.1 228.4 -5318.0 173.7 - 2605.0000 220.4 206.6 -5308.9 173.6 - 2610.0000 205.6 204.3 -5321.4 173.5 - 2615.0000 205.0 204.2 -5321.9 173.4 - 2620.0000 200.0 204.1 -5326.8 173.3 - 2625.0000 199.7 204.0 -5327.0 173.2 - 2630.0000 200.1 204.2 -5326.8 173.1 - 2635.0000 197.0 209.0 -5334.7 173.0 - 2640.0000 213.2 223.3 -5332.8 172.9 - 2645.0000 212.0 212.9 -5323.6 172.8 - 2650.0000 204.6 206.1 -5324.2 172.7 - 2655.0000 213.4 218.4 -5327.8 172.6 - 2660.0000 223.5 220.5 -5319.7 172.5 - 2665.0000 206.0 205.8 -5322.5 172.4 - 2670.0000 203.4 203.2 -5322.5 172.3 - 2675.0000 204.3 203.4 -5321.8 172.2 - 2680.0000 202.3 211.0 -5331.4 172.1 - 2685.0000 237.1 250.6 -5336.2 172.0 - 2690.0000 253.6 242.5 -5311.6 171.9 - 2695.0000 229.2 208.7 -5302.2 171.8 - 2700.0000 221.1 219.8 -5321.4 171.7 - 2705.0000 260.0 250.2 -5312.9 171.6 - 2710.0000 242.1 220.2 -5300.8 171.5 - 2715.0000 221.9 203.4 -5304.2 171.4 - 2720.0000 214.0 202.1 -5310.8 171.3 - 2725.0000 212.8 202.8 -5312.7 171.2 - 2730.0000 211.6 215.3 -5326.4 171.1 - 2735.0000 249.5 251.9 -5325.1 170.9 - 2740.0000 251.7 228.3 -5299.3 170.8 - 2745.0000 226.2 207.5 -5304.0 170.7 - 2750.0000 234.5 244.1 -5332.3 170.6 - 2755.0000 307.1 310.1 -5325.7 170.5 - 2760.0000 284.1 241.1 -5279.7 170.4 - 2765.0000 237.4 204.3 -5289.6 170.3 - 2770.0000 221.3 201.1 -5302.5 170.2 - 2775.0000 221.7 201.2 -5302.2 170.1 - 2780.0000 216.5 206.4 -5312.6 170.0 - 2785.0000 233.3 235.4 -5324.8 169.9 - 2790.0000 248.6 235.2 -5309.3 169.8 - 2795.0000 223.2 206.5 -5306.0 169.7 - 2800.0000 212.5 204.5 -5314.7 169.6 - 2805.0000 223.2 224.1 -5323.6 169.5 - 2810.0000 239.4 225.0 -5308.3 169.4 - 2815.0000 218.4 204.5 -5308.8 169.3 - 2820.0000 203.6 200.2 -5319.3 169.2 - 2825.0000 205.0 199.9 -5317.6 169.1 - 2830.0000 201.5 200.4 -5321.6 169.0 - 2835.0000 206.2 210.5 -5327.0 168.9 - 2840.0000 236.5 256.4 -5342.6 168.8 - 2845.0000 266.1 248.7 -5305.3 168.7 - 2850.0000 235.3 208.0 -5295.4 168.6 - 2855.0000 217.4 210.3 -5315.6 168.4 - 2860.0000 262.3 279.0 -5339.4 168.3 - 2865.0000 326.7 311.9 -5307.9 168.2 - 2870.0000 255.4 226.7 -5294.0 168.1 - 2875.0000 223.3 201.2 -5300.6 168.0 - 2880.0000 218.3 198.8 -5303.3 167.9 - 2885.0000 201.4 198.7 -5320.0 167.8 - 2890.0000 200.4 201.3 -5323.6 167.7 - 2895.0000 209.0 229.0 -5342.7 167.6 - 2900.0000 264.3 275.1 -5333.5 167.5 - 2905.0000 248.2 231.0 -5305.5 167.4 - 2910.0000 218.4 202.0 -5306.3 167.3 - 2915.0000 205.8 200.0 -5316.9 167.2 - 2920.0000 207.5 208.2 -5323.4 167.1 - 2925.0000 206.7 208.9 -5324.9 167.0 - 2930.0000 202.8 200.0 -5319.9 166.9 - 2935.0000 197.1 197.7 -5323.3 166.8 - 2940.0000 192.9 197.4 -5327.2 166.7 - 2945.0000 192.2 197.3 -5327.8 166.5 - 2950.0000 188.6 197.9 -5332.0 166.4 - 2955.0000 192.8 206.7 -5336.6 166.3 - 2960.0000 211.1 236.7 -5348.3 166.2 - 2965.0000 219.2 227.0 -5330.5 166.1 - 2970.0000 198.2 202.3 -5326.8 166.0 - 2975.0000 194.0 199.7 -5328.4 165.9 - 2980.0000 205.1 225.8 -5343.4 165.8 - 2985.0000 264.1 286.7 -5345.3 165.7 - 2990.0000 253.2 248.2 -5317.7 165.6 - 2995.0000 219.6 204.5 -5307.6 165.5 - 3000.0000 200.5 197.0 -5319.2 165.4 - 3005.0000 197.4 196.1 -5321.4 165.3 - 3010.0000 191.2 196.0 -5327.5 165.2 - 3015.0000 194.6 197.3 -5325.4 165.1 - 3020.0000 190.5 216.9 -5349.1 164.9 - 3025.0000 266.0 299.0 -5355.7 164.8 - 3030.0000 294.6 296.1 -5324.2 164.7 - 3035.0000 241.3 218.6 -5300.0 164.6 - 3040.0000 216.7 198.5 -5304.5 164.5 - 3045.0000 202.3 201.8 -5322.2 164.4 - 3050.0000 222.1 232.8 -5333.4 164.3 - 3055.0000 244.1 242.5 -5321.1 164.2 - 3060.0000 216.2 208.4 -5314.9 164.1 - 3065.0000 203.6 196.6 -5315.7 164.0 - 3070.0000 201.3 194.8 -5316.3 163.9 - 3075.0000 196.0 194.6 -5321.3 163.8 - 3080.0000 196.2 194.5 -5321.0 163.7 - 3085.0000 190.7 196.0 -5328.0 163.6 - 3090.0000 199.8 217.1 -5340.0 163.4 - 3095.0000 280.0 308.4 -5351.1 163.3 - 3100.0000 313.2 315.6 -5325.1 163.2 - 3105.0000 250.5 226.4 -5298.6 163.1 - 3110.0000 227.4 198.8 -5294.1 163.0 - 3115.0000 209.2 199.8 -5313.3 162.9 - 3120.0000 222.8 243.3 -5343.2 162.8 - 3125.0000 297.9 314.6 -5339.4 162.7 - 3130.0000 277.9 257.0 -5301.8 162.6 - 3135.0000 227.6 205.2 -5300.3 162.5 - 3140.0000 208.0 194.8 -5309.5 162.4 - 3145.0000 201.1 193.3 -5314.9 162.3 - 3150.0000 193.2 192.9 -5322.4 162.1 - 3155.0000 189.0 192.8 -5326.5 162.0 - 3160.0000 187.4 193.1 -5328.4 161.9 - 3165.0000 182.4 197.3 -5337.6 161.8 - 3170.0000 208.8 217.2 -5331.1 161.7 - 3175.0000 212.6 222.0 -5332.1 161.6 - 3180.0000 203.9 201.6 -5320.4 161.5 - 3185.0000 189.5 193.8 -5327.0 161.4 - 3190.0000 186.8 193.2 -5329.2 161.3 - 3195.0000 190.7 203.6 -5335.6 161.2 - 3200.0000 230.1 247.0 -5339.6 161.1 - 3205.0000 244.8 252.2 -5330.1 161.0 - 3210.0000 226.3 210.2 -5306.6 160.8 - 3215.0000 204.9 194.8 -5312.6 160.7 - 3220.0000 196.7 191.9 -5317.9 160.6 - 3225.0000 189.3 191.4 -5324.8 160.5 - 3230.0000 187.3 191.2 -5326.6 160.4 - 3235.0000 193.4 191.1 -5320.4 160.3 - 3240.0000 192.2 192.0 -5322.5 160.2 - 3245.0000 199.1 204.9 -5328.5 160.1 - 3250.0000 259.8 280.8 -5343.7 160.0 - 3255.0000 334.0 340.6 -5329.4 159.9 - 3260.0000 284.9 255.2 -5293.0 159.8 - 3265.0000 226.9 204.0 -5299.8 159.7 - 3270.0000 203.4 193.4 -5312.7 159.5 - 3275.0000 201.0 199.0 -5320.8 159.4 - 3280.0000 240.9 267.4 -5349.2 159.3 - 3285.0000 389.1 420.4 -5354.0 159.2 - 3290.0000 382.5 357.2 -5297.4 159.1 - 3295.0000 261.6 234.5 -5295.6 159.0 - 3300.0000 224.2 198.5 -5297.0 158.9 - 3305.0000 210.3 191.3 -5303.7 158.8 - 3310.0000 206.5 189.8 -5306.0 158.7 - 3315.0000 197.3 189.4 -5314.8 158.6 - 3320.0000 190.9 189.2 -5321.0 158.5 - 3325.0000 188.6 189.3 -5323.4 158.3 - 3330.0000 188.7 191.8 -5325.8 158.2 - 3335.0000 209.7 216.1 -5329.1 158.1 - 3340.0000 267.4 281.6 -5336.9 158.0 - 3345.0000 264.1 268.8 -5327.4 157.9 - 3350.0000 218.0 213.3 -5318.0 157.8 - 3355.0000 200.1 193.9 -5316.5 157.7 - 3360.0000 195.7 189.8 -5316.8 157.6 - 3365.0000 193.3 192.3 -5321.7 157.5 - 3370.0000 203.8 222.6 -5341.5 157.4 - 3375.0000 271.5 295.8 -5347.0 157.2 - 3380.0000 280.8 275.7 -5317.6 157.1 - 3385.0000 229.9 215.0 -5307.8 157.0 - 3390.0000 199.1 194.0 -5317.6 156.9 - 3395.0000 195.0 189.0 -5316.7 156.8 - 3400.0000 188.9 187.8 -5321.6 156.7 - 3405.0000 185.3 187.4 -5324.8 156.6 - 3410.0000 187.3 187.3 -5322.7 156.5 - 3415.0000 179.2 187.2 -5330.7 156.4 - 3420.0000 180.1 187.4 -5330.0 156.3 - 3425.0000 190.5 191.5 -5323.7 156.2 - 3430.0000 211.5 227.6 -5338.8 156.0 - 3435.0000 305.2 323.2 -5340.7 155.9 - 3440.0000 313.1 310.6 -5320.2 155.8 - 3445.0000 241.7 229.3 -5310.3 155.7 - 3450.0000 202.9 197.2 -5317.0 155.6 - 3455.0000 201.9 189.1 -5309.9 155.5 - 3460.0000 195.7 188.5 -5315.5 155.4 - 3465.0000 192.7 204.9 -5334.9 155.3 - 3470.0000 277.4 300.8 -5346.1 155.2 - 3475.0000 387.0 401.3 -5337.0 155.1 - 3480.0000 317.1 306.9 -5312.5 154.9 - 3485.0000 236.8 221.3 -5307.2 154.8 - 3490.0000 212.9 194.8 -5304.6 154.7 - 3495.0000 198.3 187.8 -5312.2 154.6 - 3500.0000 192.7 185.9 -5315.9 154.5 - 3505.0000 188.6 185.3 -5319.4 154.4 - 3510.0000 180.1 185.1 -5327.7 154.3 - 3515.0000 187.2 185.0 -5320.5 154.2 - 3520.0000 180.1 185.0 -5327.6 154.1 - 3525.0000 178.3 186.4 -5330.8 154.0 - 3530.0000 179.4 203.0 -5346.3 153.8 - 3535.0000 274.8 310.4 -5358.3 153.7 - 3540.0000 442.3 475.3 -5355.7 153.6 - 3545.0000 383.1 386.3 -5325.9 153.5 - 3550.0000 275.5 252.2 -5299.4 153.4 - 3555.0000 222.3 203.4 -5303.8 153.3 - 3560.0000 200.5 189.4 -5311.6 153.2 - 3565.0000 187.8 185.6 -5320.5 153.1 - 3570.0000 179.6 186.3 -5329.4 153.0 - 3575.0000 198.2 201.3 -5325.8 152.9 - 3580.0000 227.5 239.1 -5334.3 152.8 - 3585.0000 227.4 236.1 -5331.4 152.6 - 3590.0000 197.8 204.2 -5329.1 152.5 - 3595.0000 185.8 189.5 -5326.4 152.4 - 3600.0000 179.8 184.9 -5327.9 152.3 - 3605.0000 173.9 183.5 -5332.3 152.2 - 3610.0000 170.3 183.0 -5335.4 152.1 - 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2635.2043 0 ( 10 10 6) 0 1 : 1 - 2635.2043 0 ( 14 6 2) 0 1 : 1 - 2640.8232 0 ( 15 3 1) 0 1 : 1 - 2657.8965 0 ( 14 6 0) 0 1 : 1 - 2681.1833 0 ( 10 8 8) 0 1 : 1 - 2681.1831 0 ( 14 4 4) 0 1 : 1 - 2687.1008 0 ( 11 9 5) 0 1 : 1 - 2687.1008 0 ( 13 7 3) 0 1 : 1 - 2687.1011 0 ( 15 1 1) 0 1 : 1 - 2705.0908 0 ( 12 8 4) 0 1 : 1 - 2735.8918 0 ( 11 7 7) 0 1 : 1 - 2735.8916 0 ( 13 5 5) 0 1 : 1 - 2735.8916 0 ( 13 7 1) 0 1 : 1 - 2754.8831 0 ( 10 10 4) 0 1 : 1 - 2754.8831 0 ( 12 6 6) 0 1 : 1 - 2754.8831 0 ( 14 4 2) 0 1 : 1 - 2780.8298 0 ( 12 8 2) 0 1 : 1 - 2787.4314 0 ( 9 9 7) 0 1 : 1 - 2787.4314 0 ( 11 9 3) 0 1 : 1 - 2807.5212 0 ( 12 8 0) 0 1 : 1 - 2834.9934 0 ( 10 10 2) 0 1 : 1 - 2834.9934 0 ( 14 2 2) 0 1 : 1 - 2841.9885 0 ( 11 9 1) 0 1 : 1 - 2841.9885 0 ( 13 5 3) 0 1 : 1 - 2863.2861 0 ( 10 8 6) 0 1 : 1 - 2863.2861 0 ( 10 10 0) 0 1 : 1 - 2863.2861 0 ( 14 2 0) 0 1 : 1 - 2892.4404 0 ( 12 6 4) 0 1 : 1 - 2899.8694 0 ( 11 7 5) 0 1 : 1 - 2899.8689 0 ( 13 5 1) 0 1 : 1 - 2922.5012 0 ( 8 8 8) 0 1 : 1 - 2961.4250 0 ( 9 9 5) 0 1 : 1 - 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3539.8418 0 ( 9 5 5) 0 1 : 1 - 3539.8418 0 ( 9 7 1) 0 1 : 1 - 3539.8418 0 ( 11 3 1) 0 1 : 1 - 3581.1802 0 ( 8 8 0) 0 1 : 1 - 3653.4082 0 ( 7 7 5) 0 1 : 1 - 3653.4082 0 ( 11 1 1) 0 1 : 1 - 3698.8960 0 ( 10 4 2) 0 1 : 1 - 3762.2693 0 ( 8 6 4) 0 1 : 1 - 3778.6270 0 ( 9 5 3) 0 1 : 1 - 3899.4207 0 ( 6 6 6) 0 1 : 1 - 3899.4207 0 ( 10 2 2) 0 1 : 1 - 3917.6377 0 ( 7 7 3) 0 1 : 1 - 3917.6377 0 ( 9 5 1) 0 1 : 1 - 3973.8572 0 ( 8 6 2) 0 1 : 1 - 3973.8572 0 ( 10 2 0) 0 1 : 1 - 4073.1733 0 ( 9 3 3) 0 1 : 1 - 4073.1738 0 ( 7 5 5) 0 1 : 1 - 4073.1738 0 ( 7 7 1) 0 1 : 1 - 4136.4531 0 ( 8 4 4) 0 1 : 1 - 4248.7915 0 ( 9 3 1) 0 1 : 1 - 4320.7437 0 ( 6 6 4) 0 1 : 1 - 4422.6108 0 ( 8 4 2) 0 1 : 1 - 4449.2217 0 ( 9 1 1) 0 1 : 1 - 4449.2217 0 ( 7 5 3) 0 1 : 1 - 4532.0259 0 ( 8 4 0) 0 1 : 1 - 4649.9683 0 ( 6 6 2) 0 1 : 1 - 4680.9180 0 ( 5 5 5) 0 1 : 1 - 4680.9180 0 ( 7 5 1) 0 1 : 1 - 4777.6064 0 ( 6 6 0) 0 1 : 1 - 4777.6064 0 ( 8 2 2) 0 1 : 1 - 4916.3457 0 ( 6 4 4) 0 1 : 1 - 4952.9575 0 ( 7 3 3) 0 1 : 1 - 5067.8960 0 ( 8 0 0) 0 1 : 1 - 5278.5957 0 ( 5 5 3) 0 1 : 1 - 5278.5957 0 ( 7 3 1) 0 1 : 1 - 5418.3477 0 ( 6 4 2) 0 1 : 1 - 5678.1133 0 ( 5 5 1) 0 1 : 1 - 5678.1133 0 ( 7 1 1) 0 1 : 1 - 5853.1011 0 ( 4 4 4) 0 1 : 1 - 6113.7021 0 ( 6 2 2) 0 1 : 1 - 6184.4702 0 ( 5 3 3) 0 1 : 1 - 6412.4707 0 ( 6 2 0) 0 1 : 1 - 6759.7358 0 ( 4 4 2) 0 1 : 1 - 6855.7275 0 ( 5 3 1) 0 1 : 1 - 7170.2222 0 ( 4 4 0) 0 1 : 1 - 7806.5718 0 ( 3 3 3) 0 1 : 1 - 7806.5718 0 ( 5 1 1) 0 1 : 1 - 8280.5312 0 ( 4 2 2) 0 1 : 1 - 9307.3125 0 ( 3 3 1) 0 1 : 1 - 10142.9443 0 ( 4 0 0) 0 1 : 1 - 11712.8809 0 ( 2 2 2) 0 1 : 1 - 12233.9111 0 ( 3 1 1) 0 1 : 1 - 14346.1758 0 ( 2 2 0) 0 1 : 1 - 23426.7598 0 ( 1 1 1) 0 1 : 1 + T.O.F. Yobs Ycal Yobs-Ycal Backg Bragg Posr (hkl) K + 2000.0000 213.8 219.2 -5322.3 185.0 1627.8818 0 ( 18 16 6) 0 1 + 2005.0000 213.8 217.3 -5325.8 184.9 1627.8818 0 ( 24 6 2) 0 1 + 2010.0000 210.1 216.3 -5328.5 184.8 1633.2207 0 ( 16 16 10) 0 1 + 2015.0000 213.3 217.3 -5326.4 184.7 1633.2207 0 ( 18 12 12) 0 1 + 2020.0000 211.9 217.5 -5327.9 184.6 1633.2207 0 ( 20 14 4) 0 1 + 2025.0000 212.8 216.6 -5326.1 184.6 1633.2208 0 ( 22 8 8) 0 1 + 2030.0000 208.3 217.8 -5331.8 184.5 1634.5635 0 ( 19 13 9) 0 1 + 2035.0000 214.4 223.3 -5331.2 184.4 1634.5635 0 ( 19 15 5) 0 1 + 2040.0000 217.0 223.1 -5328.4 184.3 1634.5636 0 ( 21 11 7) 0 1 + 2045.0000 220.6 220.9 -5322.6 184.2 1634.5635 0 ( 21 13 1) 0 1 + 2050.0000 216.2 216.2 -5322.3 184.1 1634.5635 0 ( 23 9 1) 0 1 + 2055.0000 214.3 220.2 -5328.2 184.0 1638.6123 0 ( 24 4 4) 0 1 + 2060.0000 218.5 217.4 -5321.2 183.9 1638.6123 0 ( 20 12 8) 0 1 + 2065.0000 217.8 216.6 -5321.1 183.9 1645.4270 0 ( 17 17 5) 0 1 + 2070.0000 214.5 215.0 -5322.8 183.8 1645.4271 0 ( 19 11 11) 0 1 + 2075.0000 214.9 217.3 -5324.7 183.7 1645.4270 0 ( 21 9 9) 0 1 + 2080.0000 215.1 218.6 -5325.8 183.6 1645.4270 0 ( 23 7 5) 0 1 + 2085.0000 220.2 224.3 -5326.4 183.5 1649.5564 0 ( 20 10 10) 0 1 + 2090.0000 221.8 217.3 -5317.8 183.4 1649.5564 0 ( 20 14 2) 0 1 + 2095.0000 220.5 217.6 -5319.4 183.3 1649.5564 0 ( 22 10 4) 0 1 + 2100.0000 224.8 224.7 -5322.2 183.2 1655.1112 0 ( 16 14 12) 0 1 + 2105.0000 227.5 215.8 -5310.6 183.1 1655.1112 0 ( 18 16 4) 0 1 + 2110.0000 216.7 213.8 -5319.4 183.1 1655.1112 0 ( 24 4 2) 0 1 + 2115.0000 213.3 214.1 -5323.1 183.0 1656.5085 0 ( 17 15 9) 0 1 + 2120.0000 215.6 218.1 -5324.8 182.9 1656.5085 0 ( 19 15 3) 0 1 + 2125.0000 224.9 220.1 -5317.5 182.8 1660.7222 0 ( 24 4 0) 0 1 + 2130.0000 226.4 227.6 -5323.5 182.7 1666.3899 0 ( 14 14 14) 0 1 + 2135.0000 235.6 221.3 -5308.0 182.6 1666.3899 0 ( 22 10 2) 0 1 + 2140.0000 218.7 214.3 -5317.9 182.5 1667.8160 0 ( 17 17 3) 0 1 + 2145.0000 220.7 219.1 -5320.7 182.4 1667.8160 0 ( 19 15 1) 0 1 + 2150.0000 225.7 217.2 -5313.8 182.3 1667.8160 0 ( 21 11 5) 0 1 + 2155.0000 221.0 216.5 -5317.8 182.3 1667.8160 0 ( 23 7 3) 0 1 + 2160.0000 215.9 214.2 -5320.6 182.2 1672.1161 0 ( 18 14 8) 0 1 + 2165.0000 216.0 214.1 -5320.4 182.1 1672.1161 0 ( 18 16 2) 0 1 + 2170.0000 218.5 221.5 -5325.3 182.0 1672.1161 0 ( 22 8 6) 0 1 + 2175.0000 226.7 220.6 -5316.2 181.9 1672.1161 0 ( 22 10 0) 0 1 + 2180.0000 226.1 231.8 -5328.0 181.8 1672.1161 0 ( 24 2 2) 0 1 + 2185.0000 229.0 219.8 -5313.1 181.7 1677.9015 0 ( 20 12 6) 0 1 + 2190.0000 220.4 213.7 -5315.6 181.6 1679.3569 0 ( 23 5 5) 0 1 + 2195.0000 219.7 222.8 -5325.4 181.5 1679.3571 0 ( 17 13 11) 0 1 + 2200.0000 224.6 220.6 -5318.3 181.4 1679.3571 0 ( 17 17 1) 0 1 + 2205.0000 216.0 220.0 -5326.3 181.3 1679.3571 0 ( 19 13 7) 0 1 + 2210.0000 221.4 216.9 -5317.8 181.2 1679.3571 0 ( 23 7 1) 0 1 + 2215.0000 214.5 212.4 -5320.2 181.2 1683.7467 0 ( 16 16 8) 0 1 + 2220.0000 209.0 215.7 -5329.0 181.1 1683.7467 0 ( 24 0 0) 0 1 + 2225.0000 220.7 218.2 -5319.8 181.0 1691.1398 0 ( 15 15 11) 0 1 + 2230.0000 215.0 217.4 -5324.7 180.9 1691.1398 0 ( 21 9 7) 0 1 + 2235.0000 216.3 220.5 -5326.5 180.8 1691.1398 0 ( 21 11 3) 0 1 + 2240.0000 207.5 212.6 -5327.4 180.7 1695.6222 0 ( 18 12 10) 0 1 + 2245.0000 206.8 213.3 -5328.8 180.6 1701.6544 0 ( 20 10 8) 0 1 + 2250.0000 216.7 221.5 -5327.1 180.5 1701.6544 0 ( 22 8 4) 0 1 + 2255.0000 202.1 216.2 -5336.4 180.4 1703.1724 0 ( 15 13 13) 0 1 + 2260.0000 208.9 216.2 -5329.6 180.3 1703.1725 0 ( 17 15 7) 0 1 + 2265.0000 216.0 213.8 -5320.1 180.2 1703.1725 0 ( 19 11 9) 0 1 + 2270.0000 210.7 211.3 -5322.9 180.1 1703.1725 0 ( 21 11 1) 0 1 + 2275.0000 206.2 217.5 -5333.6 180.0 1703.1724 0 ( 23 5 3) 0 1 + 2280.0000 225.4 228.5 -5325.4 179.9 1707.7513 0 ( 20 12 4) 0 1 + 2285.0000 222.2 217.0 -5317.1 179.9 1713.9138 0 ( 18 14 6) 0 1 + 2290.0000 219.0 223.0 -5326.3 179.8 1713.9138 0 ( 22 6 6) 0 1 + 2295.0000 217.0 214.5 -5319.8 179.7 1715.4647 0 ( 19 13 5) 0 1 + 2300.0000 216.1 210.7 -5316.9 179.6 1715.4647 0 ( 23 5 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-5397.2 166.6 + 29890.0000 81.7 197.3 -5437.9 166.6 + 29895.0000 306.5 197.3 -5213.1 166.6 + 29900.0000 245.4 197.4 -5274.3 166.6 + 29905.0000 307.0 197.4 -5212.7 166.6 + 29910.0000 286.8 197.4 -5232.9 166.6 + 29915.0000 164.0 197.4 -5355.7 166.6 + 29920.0000 184.7 197.4 -5335.0 166.6 + 29925.0000 225.9 197.4 -5293.8 166.6 + 29930.0000 185.0 197.4 -5334.7 166.6 + 29935.0000 288.0 197.4 -5231.7 166.6 + 29940.0000 205.9 197.4 -5313.8 166.6 + 29945.0000 185.4 197.4 -5334.3 166.6 + 29950.0000 247.5 197.4 -5272.2 166.6 + 29955.0000 206.4 197.4 -5313.3 166.6 + 29960.0000 247.9 197.4 -5271.8 166.6 + 29965.0000 227.4 197.4 -5292.3 166.6 + 29970.0000 165.5 197.4 -5354.2 166.6 + 29975.0000 186.4 197.4 -5333.3 166.6 + 29980.0000 269.4 197.4 -5250.3 166.6 + 29985.0000 186.7 197.4 -5333.0 166.6 + 29990.0000 166.1 197.4 -5353.6 166.6 + 29995.0000 249.3 197.4 -5270.4 166.6 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.rpa b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.rpa index 2b546c2fa..7a558864c 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.rpa +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.rpa @@ -1976,3 +1976,258 @@ RFBC 10.13 11.22 5.342 4.413 3108 DEVB 0.1299E+05 4.173 1.200 1.899 BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 -------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:23:32.018 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 +CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 +SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.662019908 0.002023716 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 29.6399 0.9963 5.0792 0.4873 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -8.57212 0.08881 +BACK 154.3 1.340 37.00 12.33 17.71 4.785 +SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 +BACK 6.808 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 +RFAR 8.731 6.363 3.657 3.028 +RFAC 20.07 12.44 7.150 3.028 5584 +DEVA 0.3218E+05 5.757 0.9736 1.923 +RFBR 5.933 5.825 2.773 4.413 +RFBC 10.13 11.22 5.342 4.413 3108 +DEVB 0.1298E+05 4.173 1.200 1.899 +BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:25:31.364 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 +CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 +SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.662019908 0.002023716 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 29.6399 0.9963 5.0792 0.4873 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -8.57212 0.08881 +BACK 154.3 1.340 37.00 12.33 17.71 4.785 +SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 +BACK 6.808 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 +RFAR 8.731 6.363 3.657 3.028 +RFAC 20.07 12.44 7.150 3.028 5584 +DEVA 0.3218E+05 5.757 0.9736 1.923 +RFBR 5.933 5.825 2.773 4.413 +RFBC 10.13 11.22 5.342 4.413 3108 +DEVB 0.1298E+05 4.173 1.200 1.899 +BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:26:07.824 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 +CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 +SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.662019908 0.002023716 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 29.6399 0.9963 5.0792 0.4873 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -8.57212 0.08881 +BACK 154.3 1.340 37.00 12.33 17.71 4.785 +SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 +BACK 6.808 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 +RFAR 8.731 6.363 3.657 3.028 +RFAC 20.07 12.44 7.150 3.028 5584 +DEVA 0.3218E+05 5.757 0.9736 1.923 +RFBR 5.933 5.825 2.773 4.413 +RFBC 10.13 11.22 5.342 4.413 3108 +DEVB 0.1298E+05 4.173 1.200 1.899 +BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 12:34:10.808 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.662005842 0.001338106 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 29.6492 0.0000 5.0790 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0380 0.0000 0.2354 0.0000 0.0109 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -8.56733 0.02800 +BACK 154.3 1.340 37.00 12.33 17.71 4.785 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +BACK 6.808 0.000 0.000 0.000 0.000 0.000 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +RFAR 8.729 6.363 3.661 3.020 +RFAC 20.07 12.44 7.159 3.020 5598 +DEVA 0.3218E+05 5.742 0.9734 1.918 +RFBR 5.930 5.825 2.779 4.393 +RFBC 10.12 11.22 5.354 4.393 3122 +DEVB 0.1298E+05 4.155 1.200 1.890 +BRAG1 2.037 13.945 160.314 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 12:42:03.584 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.662005782 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 29.6492 0.0000 5.0790 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0380 0.0000 0.2354 0.0000 0.0109 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -8.56733 0.00000 +BACK 154.3 1.340 37.00 12.33 17.71 4.785 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +BACK 6.808 0.000 0.000 0.000 0.000 0.000 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +RFAR 8.727 6.363 3.662 3.019 +RFAC 20.07 12.44 7.161 3.019 5600 +DEVA 0.3218E+05 5.740 0.9734 1.917 +RFBR 5.928 5.826 2.780 4.391 +RFBC 10.12 11.22 5.356 4.391 3124 +DEVB 0.1298E+05 4.152 1.200 1.889 +BRAG1 2.038 13.945 160.314 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sum index e5dad4f69..1c34c2420 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 08/06/2026 Time: 14:28:36.829 + Date: 09/06/2026 Time: 12:42:03.584 => PCR file code: arg_si - => DAT file code: arg_si.dat -> Relative contribution: 1.0000 + => DAT file code: arg_si -> Relative contribution: 1.0000 => Title: Backscattering Bank (2theta= 144.845) Si- Argonne ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -30,12 +30,12 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.327 g/cm3 - => Scor: 2.6190 + => Scor: 2.6189 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 16 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -48,26 +48,26 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.541( 4) 1.000( 0) 8 + Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.541( 0) 1.000( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 5.43238 0.00008 - 5.43238 0.00008 - 5.43238 0.00008 + 5.43238 0.00000 + 5.43238 0.00000 + 5.43238 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => Overall scale factor : 0.662020028 0.002023762 + => Overall scale factor : 0.662005782 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 - 29.639063 0.996316 - 5.079278 0.487290 + 29.649200 0.000000 + 5.079000 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 => T.O.F. Isotropic Gaussian Strain parameter (G-strain): 0.00000 0.00000 @@ -83,9 +83,9 @@ 0.000000 0.000000 => Direct cell parameters: - 5.432381 0.000083 - 5.432381 0.000083 - 5.432381 0.000083 + 5.432382 0.000000 + 5.432382 0.000000 + 5.432382 0.000000 90.000000 0.000000 90.000000 0.000000 90.000000 0.000000 @@ -95,30 +95,30 @@ 0.000000 0.000000 => T.O.F. Peak shape parameter alpha0,beta0,beta1,alphaQ,betaQ: - 0.000000 0.000000 0.038017 - 0.000211 0.235368 0.005179 - 0.010903 0.000206 0.000000 + 0.000000 0.000000 0.038020 + 0.000000 0.235422 0.000000 + 0.010902 0.000000 0.000000 0.000000 0.000000 0.000000 => Absorption parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -8.5721 0.0888 + => Zero-point: -8.5673 0.0000 => Cosine Fourier Background Parameters ==> - 154.32 0.66899 - 1.3401 1.1746 - 37.000 1.0290 - 12.332 0.94643 - 17.706 0.92149 - 4.7849 0.76595 - 6.8079 0.53147 + 154.32 0.0000 + 1.3400 0.0000 + 37.000 0.0000 + 12.332 0.0000 + 17.706 0.0000 + 4.7850 0.0000 + 6.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -138,39 +138,39 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => Cycle: 13 => MaxCycle: 50 - => N-P+C: 5584 + => Cycle: 1 => MaxCycle: 50 + => N-P+C: 5600 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 8.73 Rwp: 6.36 Rexp: 3.66 Chi2: 3.03 L.S. refinement + => Rp: 8.73 Rwp: 6.36 Rexp: 3.66 Chi2: 3.02 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 20.1 Rwp: 12.4 Rexp: 7.15 Chi2: 3.03 - => Deviance: 0.322E+05 Dev* : 5.757 - => DW-Stat.: 0.9736 DW-exp: 1.9228 - => N-sigma of the GoF: 107.162 + => Rp: 20.1 Rwp: 12.4 Rexp: 7.16 Chi2: 3.02 + => Deviance: 0.322E+05 Dev* : 5.740 + => DW-Stat.: 0.9734 DW-exp: 1.9171 + => N-sigma of the GoF: 106.860 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 3108 + => N-P+C: 3124 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 5.93 Rwp: 5.83 Rexp: 2.77 Chi2: 4.41 L.S. refinement + => Rp: 5.93 Rwp: 5.83 Rexp: 2.78 Chi2: 4.39 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 10.1 Rwp: 11.2 Rexp: 5.34 Chi2: 4.41 - => Deviance: 0.130E+05 Dev* : 4.173 - => DW-Stat.: 1.2001 DW-exp: 1.8991 - => N-sigma of the GoF: 134.554 + => Rp: 10.1 Rwp: 11.2 Rexp: 5.36 Chi2: 4.39 + => Deviance: 0.130E+05 Dev* : 4.152 + => DW-Stat.: 1.2000 DW-exp: 1.8888 + => N-sigma of the GoF: 134.008 - => Global user-weigthed Chi2 (Bragg contrib.): 5.44 + => Global user-weigthed Chi2 (Bragg contrib.): 5.41 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.314( 0.004) Fract(%): 100.00( 0.43) + => Bragg R-factor: 2.04 Vol: 160.314( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 13.9 ATZ: 129420.289 Brindley: 1.0000 - CPU Time: 2.072 seconds - 0.035 minutes + CPU Time: 0.258 seconds + 0.004 minutes - => Run finished at: Date: 08/06/2026 Time: 14:28:38.919 + => Run finished at: Date: 09/06/2026 Time: 12:42:03.842 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sym b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sym index 9e3e6a8ac..cd833abff 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sym +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si.sym @@ -304,29 +304,29 @@ -> Information on Atom: Si at position: 0.12500 0.12500 0.12500 Multiplicity: 8 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/4,-z+1/4 2 x,1/8,1/8 - Operator 3: -x+1/4,y,-z+1/4 2 1/8,y,1/8 - Operator 4: -x+1/4,-y+1/4,z 2 1/8,1/8,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y+1/4,-z+1/4,x 3+ x,-x+1/4,x - Operator 7: y,-z+1/4,-x+1/4 3+ x,x,-x+1/4 - Operator 8: -y+1/4,z,-x+1/4 3- x,-x+1/4,-x+1/4 - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z+1/4,x,-y+1/4 3- x,x,-x+1/4 - Operator 11: -z+1/4,-x+1/4,y 3+ x,-x+1/4,-x+1/4 - Operator 12: z,-x+1/4,-y+1/4 3- x,-x+1/4,x - Operator 13: y,x,z m x,x,z - Operator 14: -y+1/4,x,-z+1/4 -4- 1/8,1/8,z; 1/8,1/8,1/8 - Operator 15: y,-x+1/4,-z+1/4 -4+ 1/8,1/8,z; 1/8,1/8,1/8 - Operator 16: -y+1/4,-x+1/4,z m x,-x+1/4,z - Operator 17: z,y,x m x,y,x - Operator 18: -z+1/4,-y+1/4,x -4+ 1/8,y,1/8; 1/8,1/8,1/8 - Operator 19: -z+1/4,y,-x+1/4 m x,y,-x+1/4 - Operator 20: z,-y+1/4,-x+1/4 -4- 1/8,y,1/8; 1/8,1/8,1/8 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z+1/4,-y+1/4 m x,y,-y+1/4 - Operator 23: -x+1/4,-z+1/4,y -4- x,1/8,1/8; 1/8,1/8,1/8 - Operator 24: -x+1/4,z,-y+1/4 -4+ x,1/8,1/8; 1/8,1/8,1/8 + Operator 2: x,-y+1/4,-z+1/4 2 x,1/8,1/8 + Operator 3: -x+1/4,y,-z+1/4 2 1/8,y,1/8 + Operator 4: -x+1/4,-y+1/4,z 2 1/8,1/8,z + Operator 5: y,z,x 3- x,x,x + Operator 6: -y+1/4,-z+1/4,x 3+ x,-x+1/4,x + Operator 7: y,-z+1/4,-x+1/4 3+ x,x,-x+1/4 + Operator 8: -y+1/4,z,-x+1/4 3- x,-x+1/4,-x+1/4 + Operator 9: z,x,y 3+ x,x,x + Operator 10: -z+1/4,x,-y+1/4 3- x,x,-x+1/4 + Operator 11: -z+1/4,-x+1/4,y 3+ x,-x+1/4,-x+1/4 + Operator 12: z,-x+1/4,-y+1/4 3- x,-x+1/4,x + Operator 13: y,x,z m x,x,z + Operator 14: -y+1/4,x,-z+1/4 -4- 1/8,1/8,z; 1/8,1/8,1/8 + Operator 15: y,-x+1/4,-z+1/4 -4+ 1/8,1/8,z; 1/8,1/8,1/8 + Operator 16: -y+1/4,-x+1/4,z m x,-x+1/4,z + Operator 17: z,y,x m x,y,x + Operator 18: -z+1/4,-y+1/4,x -4+ 1/8,y,1/8; 1/8,1/8,1/8 + Operator 19: -z+1/4,y,-x+1/4 m x,y,-x+1/4 + Operator 20: z,-y+1/4,-x+1/4 -4- 1/8,y,1/8; 1/8,1/8,1/8 + Operator 21: x,z,y m x,y,y + Operator 22: x,-z+1/4,-y+1/4 m x,y,-y+1/4 + Operator 23: -x+1/4,-z+1/4,y -4- x,1/8,1/8; 1/8,1/8,1/8 + Operator 24: -x+1/4,z,-y+1/4 -4+ x,1/8,1/8; 1/8,1/8,1/8 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.fst b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.fst index 9b1c3c950..6d7e7a69b 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.fst +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.fst @@ -1,7 +1,7 @@ ! FILE for FullProf Studio: generated automatically by FullProf !Title: Standard-Si SPACEG F d -3 m -CELL 5.432381 5.432381 5.432381 90.0000 90.0000 90.0000 multiple +CELL 5.432382 5.432382 5.432382 90.0000 90.0000 90.0000 multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 ATOM Si Si 0.12500 0.12500 0.12500 color 0.00 1.00 0.00 1.00 conn Si Si 0 2.5 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.sub b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.sub index b8004d24e..781fb00d1 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.sub +++ b/docs/docs/verification/fullprof/pd-neut-tof_j_si/arg_si1.sub @@ -1,4 +1,4 @@ - 2008.5720 5.00000030003.5723 ! Phase No: 1 Standard-Si + 2008.5674 5.00000030003.5664 ! Phase No: 1 Standard-Si 3 2 1 2 2 1 3 8 8 6 1 5 3 2 0 3 4 10 3 4 11 2 0 0 4 7 14 8 1 6 @@ -23,71 +23,71 @@ 38 48 14 2 0 0 0 2 23 114 122 33 5 6 50 121 64 12 2 0 0 0 0 5 25 30 9 2 1 12 - 55 60 19 3 1 0 0 0 1 14 - 90 150 65 14 3 9 77 230 167 45 + 55 61 19 3 1 0 0 0 1 14 + 90 150 65 14 3 9 77 230 168 45 9 2 0 0 0 0 3 27 93 80 - 25 5 1 4 35 108 88 27 6 1 - 0 0 0 0 0 5 41 137 124 43 + 25 5 1 4 34 108 88 27 6 1 + 0 0 0 0 0 5 41 136 124 43 11 3 2 19 115 215 121 36 9 2 1 0 0 0 0 2 18 126 291 202 68 19 5 2 3 18 56 53 21 6 2 1 0 0 0 0 0 0 2 17 - 85 137 78 27 9 3 1 3 30 161 + 85 137 78 27 9 3 1 3 30 160 292 185 69 23 8 3 1 0 0 0 - 0 0 0 2 19 94 161 102 40 14 + 0 0 0 2 19 94 161 102 40 15 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 7 52 201 279 166 70 28 11 5 - 2 2 9 73 337 600 431 197 83 35 + 2 2 9 72 336 600 431 197 83 35 15 6 3 1 0 0 0 0 0 0 - 0 1 7 54 215 334 228 108 48 22 - 10 4 2 1 2 12 69 198 225 132 + 0 1 7 54 214 334 228 108 49 22 + 10 4 2 1 2 11 69 198 225 132 63 29 14 6 3 1 1 0 0 0 0 0 0 0 0 0 1 5 37 151 262 206 109 54 27 13 6 3 2 1 - 1 3 20 103 251 262 158 82 42 21 + 1 3 20 103 251 262 159 82 42 21 11 6 3 1 1 0 0 0 0 0 0 0 0 0 0 0 1 10 62 251 463 403 237 128 69 37 20 11 6 3 2 1 1 3 17 91 260 337 240 137 76 42 23 13 7 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 - 0 0 1 6 37 166 386 432 297 176 + 0 0 1 6 37 165 386 432 298 176 102 60 35 20 12 7 4 2 1 1 - 1 1 5 30 151 439 620 493 307 184 + 1 1 5 30 151 438 620 493 308 184 110 66 39 24 14 8 5 3 2 1 1 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 2 12 55 - 159 235 199 130 82 51 32 20 12 8 + 0 0 0 0 0 0 0 2 11 55 + 159 235 199 131 82 51 32 20 12 8 5 3 2 1 1 0 0 0 0 0 1 7 31 87 128 109 74 47 30 19 12 8 5 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 0 2 8 44 192 550 868 809 577 386 - 256 171 113 75 50 33 22 15 10 7 + 0 2 8 44 191 550 868 810 577 386 + 257 171 113 75 50 33 22 15 10 7 4 3 2 1 1 1 0 0 1 3 - 15 76 311 840 1276 1184 857 586 398 270 + 15 75 311 839 1276 1184 858 586 398 271 184 125 85 58 39 27 18 12 8 6 4 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 12 56 208 517 755 705 526 372 + 1 3 12 55 208 516 755 705 527 372 261 184 129 91 64 45 31 22 16 11 8 5 4 3 2 1 1 1 0 0 0 0 0 0 0 0 1 5 23 81 - 193 280 265 201 145 104 74 53 38 27 + 193 279 265 202 145 104 74 53 38 27 20 14 10 7 5 4 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 2 8 34 118 299 482 510 416 - 311 229 169 124 92 68 50 37 27 20 + 0 0 2 8 34 118 299 482 510 417 + 311 230 169 125 92 68 50 37 27 20 15 11 8 6 4 3 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 10 39 - 144 427 876 1169 1103 872 657 491 368 275 + 144 427 875 1169 1104 873 657 492 368 275 206 154 115 86 64 48 36 27 20 15 11 8 6 5 4 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 @@ -96,13 +96,13 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 8 29 101 316 - 767 1292 1504 1343 1063 817 626 479 367 281 + 767 1291 1504 1343 1063 817 626 480 367 281 215 165 126 97 74 57 43 33 25 20 15 11 9 7 5 4 3 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 7 - 24 78 224 497 784 883 786 629 490 380 + 24 78 223 497 784 883 786 629 490 380 295 228 177 137 107 83 64 50 39 30 23 18 14 11 8 7 5 4 3 2 2 1 1 1 1 1 0 0 0 0 @@ -114,8 +114,8 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 0 1 2 5 15 47 138 371 - 808 1320 1597 1525 1275 1018 805 636 502 397 + 0 0 0 1 2 5 15 46 138 371 + 808 1319 1597 1525 1275 1018 805 636 502 397 314 248 196 155 122 96 76 60 48 38 30 23 19 15 12 9 7 6 5 4 3 2 2 1 1 1 1 1 0 0 @@ -124,8 +124,8 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 6 - 17 49 140 381 915 1774 2630 2994 2792 2335 - 1879 1500 1197 954 761 607 484 386 308 246 + 17 49 140 380 914 1773 2629 2994 2792 2335 + 1879 1501 1197 955 761 607 484 386 308 246 196 156 125 99 79 63 50 40 32 26 20 16 13 10 8 7 5 4 3 3 2 2 1 1 1 1 1 0 0 0 @@ -145,8 +145,8 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 7 19 48 122 298 658 - 1232 1864 2259 2266 2001 1660 1348 1091 882 713 - 576 466 377 304 246 199 161 130 105 85 + 1231 1863 2259 2266 2001 1660 1349 1091 882 713 + 576 466 377 305 246 199 161 130 105 85 69 56 45 36 29 24 19 16 13 10 8 7 5 4 3 3 2 2 1 1 1 1 1 1 0 0 0 0 0 0 @@ -161,8 +161,8 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 - 3 8 19 45 106 237 484 855 1261 1535 - 1576 1430 1210 994 811 660 537 437 356 289 + 3 8 19 45 106 237 483 855 1260 1534 + 1576 1431 1210 995 811 660 537 437 356 289 235 192 156 127 103 84 68 56 45 37 30 24 20 16 13 11 9 7 6 5 4 3 3 2 2 1 1 1 1 1 @@ -202,10 +202,10 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 1 1 2 5 10 21 42 87 - 177 359 713 1349 2355 3683 5050 6035 6343 6003 - 5279 4451 3684 3029 2487 2041 1675 1374 1128 926 - 760 623 512 420 345 283 232 190 156 128 + 0 0 1 1 2 5 10 21 42 86 + 177 359 712 1348 2354 3681 5048 6033 6343 6004 + 5280 4453 3685 3030 2488 2041 1675 1375 1128 926 + 760 624 512 420 345 283 232 190 156 128 105 86 71 58 48 39 32 26 22 18 15 12 10 8 7 5 4 4 3 2 2 2 1 1 1 1 1 1 0 0 @@ -245,9 +245,9 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 4 7 13 23 43 80 - 147 272 499 905 1606 2732 4365 6423 8580 10335 - 11249 11176 10310 9018 7632 6351 5248 4326 3563 2935 - 2417 1991 1639 1350 1112 916 754 621 512 421 + 147 271 498 904 1604 2730 4362 6420 8576 10333 + 11248 11177 10312 9020 7634 6353 5250 4327 3564 2935 + 2418 1991 1640 1350 1112 916 754 621 512 421 347 286 235 194 160 131 108 89 73 60 50 41 34 28 23 19 16 13 11 9 7 6 5 4 3 3 2 2 2 1 @@ -426,10 +426,10 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 4 6 9 14 20 29 42 62 90 131 190 - 277 403 585 850 1230 1772 2532 3575 4962 6736 - 8892 11361 13987 16539 18743 20339 21140 21077 20214 18717 - 16811 14724 12644 10702 8968 7467 6194 5128 4241 3506 - 2898 2395 1979 1636 1352 1117 923 763 631 521 + 276 402 585 849 1229 1770 2530 3572 4959 6732 + 8888 11356 13981 16533 18739 20336 21138 21078 20216 18720 + 16815 14729 12649 10706 8971 7470 6197 5130 4243 3507 + 2899 2396 1980 1636 1352 1117 923 763 631 521 431 356 294 243 201 166 137 113 94 77 64 53 44 36 30 25 20 17 14 12 10 8 6 5 4 4 3 3 2 2 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/55025-1_10raw.gss b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/55025-1_10raw.gss deleted file mode 100644 index 4db176387..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/55025-1_10raw.gss +++ /dev/null @@ -1,4473 +0,0 @@ -NaCaAlF HRSF 37K Patt#: 1 - -1 13 28 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 2 - -1 13 22 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 3 - -1 13 22 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 4 - -1 13 36 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 5 -! -!File names of data(patterns) files -55025-5_6raw.gss -55025-4_7raw.gss -55025-3_8raw.gss -55025-2_9raw.gss -55025-1_10raw.gss -! -!Mat Pcr NLI Rpa Sym Sho - 0 2 0 0 0 0 -!Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana - 0 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 1 - 0 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 2 - 0 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 3 - 0 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 4 - 0 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 5 -! -! Bkpos Wdt Iabscor for Pattern# 1 - 3000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 2 - 10000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 3 - 2400.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 4 - 2000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 5 - 2000.000 40.00 2 -!NCY Eps R_at R_an R_pr R_gl - 20 0.30 0.30 0.30 0.30 0.30 -! TOF-min TOF-max -> Patt#: 1 - 7267.5684 23.3535 103417.6719 -! TOF-min TOF-max -> Patt#: 2 - 7463.4634 25.1588 109083.4844 -! TOF-min TOF-max -> Patt#: 3 - 7549.5366 27.6114 117086.1953 -! TOF-min TOF-max -> Patt#: 4 - 5202.2002 29.7808 136018.0156 -! TOF-min TOF-max -> Patt#: 5 - 4002.3171 58.7510 265781.8438 -! -!2Theta/TOF/E(Kev) Background for Pattern# 1 - 11136.8740 522.6290 271.00 - 13313.3877 560.0869 281.00 - 9162.3037 291.1873 291.00 - 14906.5078 549.0039 301.00 - 16454.7500 531.0761 311.00 - 17352.2812 495.8993 321.00 - 18743.4551 428.6949 331.00 - 20179.5078 452.5473 341.00 - 21368.7363 397.2759 351.00 - 22176.0391 469.9973 261.00 - 22827.2266 478.4655 361.00 - 24644.7285 380.1822 371.00 - 26439.7910 381.5274 381.00 - 28257.2930 378.6612 391.00 - 31196.7109 343.9868 401.00 - 34034.4062 328.3996 411.00 - 37265.5195 310.7079 421.00 - 41214.6602 322.9504 431.00 - 44827.2266 283.0966 441.00 - 49830.9648 272.6884 451.00 - 52905.0117 256.8832 461.00 - 58204.9375 259.8669 471.00 - 62916.9805 260.7638 481.00 - 70186.9844 262.2215 491.00 - 74204.9375 262.0431 501.00 - 82103.2188 268.1820 511.00 - 91958.8672 268.2322 521.00 - 102712.0391 262.4210 91.00 -! -! Excluded regions (LowT HighT) for Pattern# 1 - 0.00 9000.00 - 104000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 2 - 9089.7529 487.8558 0.00 - 10671.6523 565.7466 0.00 - 12287.2100 493.6100 0.00 - 14037.3975 558.6192 0.00 - 15451.0088 529.2166 0.00 - 16763.6504 445.4533 0.00 - 18076.2910 459.5564 0.00 - 19456.2461 412.5210 0.00 - 20465.9688 510.9012 0.00 - 21879.5801 395.9663 0.00 - 23798.0566 391.3568 0.00 - 25447.2715 384.8244 0.00 - 28072.5508 349.0691 0.00 - 30058.3418 331.6117 0.00 - 32582.6504 308.5730 0.00 - 34804.0391 355.2209 0.00 - 37160.0625 317.5392 0.00 - 40323.8594 289.8466 0.00 - 46894.5391 259.8395 0.00 - 50630.5156 255.6585 0.00 - 54602.0938 245.5955 0.00 - 58439.0430 263.8085 0.00 - 66519.8203 250.2509 0.00 - 75001.5000 257.5644 0.00 - 83649.2188 257.4074 0.00 - 92770.3828 254.5244 0.00 - 101524.3047 259.7324 0.00 - 107313.3906 239.1429 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 2 - 0.00 9000.00 - 108000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 3 - 9089.7529 440.9055 0.00 - 11580.4033 512.3026 0.00 - 13667.1650 416.8599 0.00 - 15551.9824 474.3704 0.00 - 17739.7168 407.4471 0.00 - 20364.9961 377.5256 0.00 - 22653.7031 346.0829 0.00 - 24740.4648 331.7580 0.00 - 27130.1406 335.9806 0.00 - 29957.3672 353.3779 0.00 - 32616.3047 298.4350 0.00 - 36150.3359 283.4345 0.00 - 40963.3516 253.7007 0.00 - 47265.5195 254.3173 0.00 - 53391.1758 235.3135 0.00 - 62005.2383 240.5865 0.00 - 71866.8672 239.3391 0.00 - 82913.9922 242.9300 0.00 - 90385.9375 241.0844 0.00 - 99649.2188 235.3400 0.00 - 107356.7656 239.0635 0.00 - 115337.3203 246.8556 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 3 - 0.00 9000.00 - 116000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 4 - 7246.0732 249.7375 0.00 - 9265.5195 270.6130 0.00 - 11097.9795 377.8958 0.00 - 13080.0303 385.2249 0.00 - 15473.4473 338.0749 0.00 - 16931.9355 332.4153 0.00 - 18614.8086 367.1919 0.00 - 20596.8594 392.2778 0.00 - 22504.1133 342.6676 0.00 - 26169.0332 281.6415 0.00 - 28113.6875 265.4700 0.00 - 30320.1172 259.4010 0.00 - 34770.3828 253.6398 0.00 - 40155.5703 237.2978 0.00 - 48341.8086 227.8360 0.00 - 58540.0156 221.0457 0.00 - 69139.8672 220.3215 0.00 - 80953.6328 226.1666 0.00 - 94214.6562 218.7350 0.00 - 107677.6328 220.2411 0.00 - 120889.3047 217.6368 0.00 - 132602.0938 173.0294 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 4 - 0.00 7000.00 - 134000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 5 - 6056.0952 284.5072 0.00 - 7099.4761 116.8312 0.00 - 8008.2271 144.6455 0.00 - 8816.0059 123.3459 0.00 - 9724.7568 291.1345 0.00 - 10532.5352 202.4357 0.00 - 11710.5459 170.3769 0.00 - 12619.2969 234.8494 0.00 - 13393.4180 215.9752 0.00 - 14470.4561 211.1153 0.00 - 15614.8096 255.0736 0.00 - 17264.0254 230.8970 0.00 - 19283.4707 220.6135 0.00 - 20192.2207 232.5224 0.00 - 22346.2969 236.9142 0.00 - 24433.0586 234.7767 0.00 - 27563.2012 238.6224 0.00 - 30356.7695 226.4543 0.00 - 33049.3672 221.6173 0.00 - 35203.4414 227.9170 0.00 - 38826.4766 224.6787 0.00 - 44447.2695 216.2434 0.00 - 50068.0625 216.9036 0.00 - 55587.8828 213.4625 0.00 - 63586.3867 216.2199 0.00 - 74289.4531 212.9891 0.00 - 86385.1953 212.3878 0.00 - 98097.9844 212.5949 0.00 - 114791.3281 211.3093 0.00 - 128630.5156 210.9814 0.00 - 147091.2500 222.9456 0.00 - 167026.9219 210.3100 0.00 - 187448.0156 222.3267 0.00 - 208808.5312 254.2876 0.00 - 231077.7812 123.6264 0.00 - 252332.8281 161.2677 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 5 - 0.00 7000.00 - 240000.00 300000.00 -! -! - 52 !Number of refined parameters -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -13.88168 81.00 20773.12305 71.00 -1.08308 0.00 0.00000 0.00 152.827 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 2 - -15.05269 0.00 18660.06836 0.00 -0.47488 0.00 0.00000 0.00 121.660 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 3 - -12.72628 0.00 15105.37695 0.00 1.00785 0.00 0.00000 0.00 90.000 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 4 - 13.99431 0.00 10389.88477 0.00 1.85233 0.00 0.00000 0.00 58.330 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 5 - 13.51434 0.00 4986.07373 0.00 1.85733 0.00 0.00000 0.00 27.081 -!------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.0332 -!------------------------------------------------------------------------------- -Y5Al3O12 Nuclear -! -!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More - 6 0 0 0 0 0 0 17501.7695 0 0 -!Contributions (0/1) of this phase to the 5 patterns - 1 1 1 1 1 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 2 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 2 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 3 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 3 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 4 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 4 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 5 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 5 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -! -! -I 21 3 <--Space group symbol -!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Ca1 CA 0.46610 0.00000 0.25000 0.88770 1.50000 0 0 0 0 - 101.00 0.00 0.00 121.00 0.00 -Al1 AL 0.25163 0.25163 0.25163 0.65283 1.00000 0 0 0 0 - 111.00 111.00 111.00 131.00 0.00 -Na1 NA 0.08472 0.08472 0.08472 1.89281 1.00000 0 0 0 0 - 141.00 141.00 141.00 151.00 0.00 -F1 F 0.13748 0.30533 0.11947 0.89562 3.00000 0 0 0 0 - 171.00 181.00 191.00 161.00 0.00 -F2 F 0.36263 0.36333 0.18669 1.27227 3.00000 0 0 0 0 - 201.00 211.00 221.00 241.00 0.00 -F3 F 0.46120 0.46120 0.46120 0.78071 1.00000 0 0 0 0 - 231.00 231.00 231.00 251.00 0.00 -!-------> Profile Parameters for Pattern # 1 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.020937 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 21.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 15.6960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 61.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.009276 0.006705 0.109623 0.009708 0.000000 0.000000 - 0.00 0.00 51.00 41.00 31.00 11.00 0.00 0.00 -!Absorption correction parameters - 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 2 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.212449 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 18.1962 29.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.011599 0.006428 0.122765 0.014680 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - 0.00430 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 3 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.149513 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 16.8599 62.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0002 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.012131 0.005991 0.122899 0.027663 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - 0.00109 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 4 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.017175 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 23.0513 69.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 1.6846 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 0.040557 0.005322 0.023866 0.083299 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - -0.00400 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 5 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.116436 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 15.4063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 8.2904 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 0.014439 0.004707 0.055070 0.137368 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -! 2Th1/TOF1 2Th2/TOF2 Pattern to plot - 9000.000 103417.672 1 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.out b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.out index eb8723cff..a3dc2ec38 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.out +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.out @@ -8,14 +8,10 @@ Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 23:14:37.923 + Date: 09/06/2026 Time: 15:11:13.659 => PCR file code: tmpl_one_bank => DAT file code: 55025-5_6raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-4_7raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-3_8raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-2_9raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-1_10raw.gss -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -36,100 +32,8 @@ Ikeda-Carpenter function convoluted with pseudo-Voigt: Omega(DT) = (1+delta(t)*R) <*> TCH-Pseudo-Voigt - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 2 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => Title:YAG highres - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => March-Dollase model for preferred orientation - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background linearly interpolated between the 28 points given - => The 13th default profile function was selected - => T.O.F Profile Function #3 - Ikeda-Carpenter function convoluted with pseudo-Voigt: - Omega(DT) = (1+delta(t)*R) <*> TCH-Pseudo-Voigt - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 3 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => Title:YAG highres - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => March-Dollase model for preferred orientation - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background linearly interpolated between the 22 points given - => The 13th default profile function was selected - => T.O.F Profile Function #3 - Ikeda-Carpenter function convoluted with pseudo-Voigt: - Omega(DT) = (1+delta(t)*R) <*> TCH-Pseudo-Voigt - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 4 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => Title:YAG highres - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => March-Dollase model for preferred orientation - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background linearly interpolated between the 22 points given - => The 13th default profile function was selected - => T.O.F Profile Function #3 - Ikeda-Carpenter function convoluted with pseudo-Voigt: - Omega(DT) = (1+delta(t)*R) <*> TCH-Pseudo-Voigt - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 5 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => Title:YAG highres - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => March-Dollase model for preferred orientation - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background linearly interpolated between the 36 points given - => The 13th default profile function was selected - => T.O.F Profile Function #3 - Ikeda-Carpenter function convoluted with pseudo-Voigt: - Omega(DT) = (1+delta(t)*R) <*> TCH-Pseudo-Voigt - ==> INPUT/OUTPUT OPTIONS: - => Output Obs and Calc intensities on last cycle - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Output Obs and Calc intensities on last cycle - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Output Obs and Calc intensities on last cycle - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Output Obs and Calc intensities on last cycle - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities => Output Obs and Calc intensities on last cycle => Generate bacground file *.bac => Generate file *.PRF for plot @@ -138,18 +42,6 @@ => Plot pattern at each cycle => Absorption correction type: 2 => Base of peaks: 2.0*HW* 40.00 - => Plot pattern at each cycle - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Plot pattern at each cycle - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Plot pattern at each cycle - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Plot pattern at each cycle - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 => Number of cycles: 20 => Relaxation factors ==> for coordinates: 0.30 @@ -159,35 +51,35 @@ => EPS-value for convergence: 0.3 => Background ==> Position Intensity - 11136.87 522.63 271.00 - 13313.39 560.09 281.00 - 9162.30 291.19 291.00 - 14906.51 549.00 301.00 - 16454.75 531.08 311.00 - 17352.28 495.90 321.00 - 18743.46 428.69 331.00 - 20179.51 452.55 341.00 - 21368.74 397.28 351.00 - 22176.04 470.00 261.00 - 22827.23 478.47 361.00 - 24644.73 380.18 371.00 - 26439.79 381.53 381.00 - 28257.29 378.66 391.00 - 31196.71 343.99 401.00 - 34034.41 328.40 411.00 - 37265.52 310.71 421.00 - 41214.66 322.95 431.00 - 44827.23 283.10 441.00 - 49830.96 272.69 451.00 - - 52905.01 256.88 461.00 - 58204.94 259.87 471.00 - 62916.98 260.76 481.00 - 70186.98 262.22 491.00 - 74204.94 262.04 501.00 - 82103.22 268.18 511.00 - 91958.87 268.23 521.00 - 102712.04 262.42 91.00 + 11136.87 522.60 0.00 + 13313.39 560.03 0.00 + 9162.30 291.17 0.00 + 14906.51 548.97 0.00 + 16454.75 531.04 0.00 + 17352.28 495.87 0.00 + 18743.46 428.69 0.00 + 20179.51 452.53 0.00 + 21368.74 397.28 0.00 + 22176.04 469.99 0.00 + 22827.23 478.46 0.00 + 24644.73 380.18 0.00 + 26439.79 381.52 0.00 + 28257.29 378.66 0.00 + 31196.71 343.99 0.00 + 34034.41 328.40 0.00 + 37265.52 310.71 0.00 + 41214.66 322.95 0.00 + 44827.23 283.10 0.00 + 49830.96 272.69 0.00 + + 52905.01 256.88 0.00 + 58204.94 259.87 0.00 + 62916.98 260.76 0.00 + 70186.98 262.22 0.00 + 74204.94 262.04 0.00 + 82103.22 268.18 0.00 + 91958.87 268.23 0.00 + 102712.04 262.42 0.00 @@ -196,166 +88,14 @@ 0.0000 9000.0000 104000.0000 300000.0000 - => Background ==> - Position Intensity - 9089.75 487.86 0.00 - 10671.65 565.75 0.00 - 12287.21 493.61 0.00 - 14037.40 558.62 0.00 - 15451.01 529.22 0.00 - 16763.65 445.45 0.00 - 18076.29 459.56 0.00 - 19456.25 412.52 0.00 - 20465.97 510.90 0.00 - 21879.58 395.97 0.00 - 23798.06 391.36 0.00 - 25447.27 384.82 0.00 - 28072.55 349.07 0.00 - 30058.34 331.61 0.00 - 32582.65 308.57 0.00 - 34804.04 355.22 0.00 - 37160.06 317.54 0.00 - 40323.86 289.85 0.00 - 46894.54 259.84 0.00 - 50630.52 255.66 0.00 - - 54602.09 245.60 0.00 - 58439.04 263.81 0.00 - 66519.82 250.25 0.00 - 75001.50 257.56 0.00 - 83649.22 257.41 0.00 - 92770.38 254.52 0.00 - 101524.30 259.73 0.00 - 107313.39 239.14 0.00 - - - - => Excluded regions for Pattern# 2 - From to - 0.0000 9000.0000 - 108000.0000 300000.0000 - - => Background ==> - Position Intensity - 9089.75 440.91 0.00 - 11580.40 512.30 0.00 - 13667.17 416.86 0.00 - 15551.98 474.37 0.00 - 17739.72 407.45 0.00 - 20365.00 377.53 0.00 - 22653.70 346.08 0.00 - 24740.46 331.76 0.00 - 27130.14 335.98 0.00 - 29957.37 353.38 0.00 - 32616.30 298.43 0.00 - 36150.34 283.43 0.00 - 40963.35 253.70 0.00 - 47265.52 254.32 0.00 - 53391.18 235.31 0.00 - 62005.24 240.59 0.00 - 71866.87 239.34 0.00 - 82913.99 242.93 0.00 - 90385.94 241.08 0.00 - 99649.22 235.34 0.00 - - 107356.77 239.06 0.00 - 115337.32 246.86 0.00 - - - - => Excluded regions for Pattern# 3 - From to - 0.0000 9000.0000 - 116000.0000 300000.0000 - - => Background ==> - Position Intensity - 7246.07 249.74 0.00 - 9265.52 270.61 0.00 - 11097.98 377.90 0.00 - 13080.03 385.22 0.00 - 15473.45 338.07 0.00 - 16931.94 332.42 0.00 - 18614.81 367.19 0.00 - 20596.86 392.28 0.00 - 22504.11 342.67 0.00 - 26169.03 281.64 0.00 - 28113.69 265.47 0.00 - 30320.12 259.40 0.00 - 34770.38 253.64 0.00 - 40155.57 237.30 0.00 - 48341.81 227.84 0.00 - 58540.02 221.05 0.00 - 69139.87 220.32 0.00 - 80953.63 226.17 0.00 - 94214.66 218.74 0.00 - 107677.63 220.24 0.00 - - 120889.30 217.64 0.00 - 132602.09 173.03 0.00 - - - - => Excluded regions for Pattern# 4 - From to - 0.0000 7000.0000 - 134000.0000 300000.0000 - - => Background ==> - Position Intensity - 6056.10 284.51 0.00 - 7099.48 116.83 0.00 - 8008.23 144.65 0.00 - 8816.01 123.35 0.00 - 9724.76 291.13 0.00 - 10532.54 202.44 0.00 - 11710.55 170.38 0.00 - 12619.30 234.85 0.00 - 13393.42 215.98 0.00 - 14470.46 211.12 0.00 - 15614.81 255.07 0.00 - 17264.03 230.90 0.00 - 19283.47 220.61 0.00 - 20192.22 232.52 0.00 - 22346.30 236.91 0.00 - 24433.06 234.78 0.00 - 27563.20 238.62 0.00 - 30356.77 226.45 0.00 - 33049.37 221.62 0.00 - 35203.44 227.92 0.00 - - 38826.48 224.68 0.00 - 44447.27 216.24 0.00 - 50068.06 216.90 0.00 - 55587.88 213.46 0.00 - 63586.39 216.22 0.00 - 74289.45 212.99 0.00 - 86385.20 212.39 0.00 - 98097.98 212.59 0.00 - 114791.33 211.31 0.00 - 128630.52 210.98 0.00 - 147091.25 222.95 0.00 - 167026.92 210.31 0.00 - 187448.02 222.33 0.00 - 208808.53 254.29 0.00 - 231077.78 123.63 0.00 - 252332.83 161.27 0.00 - - - - => Excluded regions for Pattern# 5 - From to - 0.0000 7000.0000 - 240000.0000 300000.0000 - - => Number of Least-Squares parameters varied: 52 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -13.8817 81.0000 - => D-spacing to T.O.F. coefficient dtt1 and code: 20773.123 71.000 + => Zero-point: -13.8813 0.0000 + => D-spacing to T.O.F. coefficient dtt1 and code: 20773.123 0.000 => D-spacing to T.O.F. coefficient dtt2 and code: -1.083 0.000 => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 => T.O.F. 2theta average detector angle : 152.827 @@ -381,134 +121,6 @@ ==> T.O.F. range, and number of points: TOFmin: 7267.568359 TOFmax: 103417.671875 No. of points: 4122 - - =>---------------------------> - =>-------> PATTERN number: 2 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: -15.0527 0.0000 - => D-spacing to T.O.F. coefficient dtt1 and code: 18660.068 0.000 - => D-spacing to T.O.F. coefficient dtt2 and code: -0.475 0.000 - => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 - => T.O.F. 2theta average detector angle : 121.660 - - => Reading Intensity data =>> - - -> Format ISIS multi-bank - -> Title: NaCaAlF HRSF 37K COMMENT: # 1 Histograms - -> COMMENT: # File generated by Mantid: - -> COMMENT: # Instrument: WISH - -> COMMENT: # From workspace named : w55025-4_7foc - -> COMMENT: # with Y multiplied by the bin widths. - -> COMMENT: # Primary flight path 40m - -> COMMENT: # Total flight path 42.2223m, tth 121.683deg, DIFC 18640.7 - -> COMMENT: # Data for spectrum :0 - => Input Data for RALF binning type are internally modified - Intensities and Standard deviations are trasformed as: - Ycorr(i)=fac_y*Yread(i)/(TOF(i+1)-TOF(i)) - Scorr(i)=fac_y*Sread(i)/(TOF(i+1)-TOF(i)) (with fac_y=1000 by default) - Sum of variances: 0.298475E+10 - Maximum R-expected: 2.2481 - ==> T.O.F. range, and number of points: - TOFmin: 7463.463379 TOFmax: 109083.484375 - No. of points: 4044 - - =>---------------------------> - =>-------> PATTERN number: 3 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: -12.7263 0.0000 - => D-spacing to T.O.F. coefficient dtt1 and code: 15105.377 0.000 - => D-spacing to T.O.F. coefficient dtt2 and code: 1.008 0.000 - => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 - => T.O.F. 2theta average detector angle : 90.000 - - => Reading Intensity data =>> - - -> Format ISIS multi-bank - -> Title: NaCaAlF HRSF 37K COMMENT: # 1 Histograms - -> COMMENT: # File generated by Mantid: - -> COMMENT: # Instrument: WISH - -> COMMENT: # From workspace named : w55025-3_8foc - -> COMMENT: # with Y multiplied by the bin widths. - -> COMMENT: # Primary flight path 40m - -> COMMENT: # Total flight path 42.2222m, tth 89.9996deg, DIFC 15093.7 - -> COMMENT: # Data for spectrum :0 - => Input Data for RALF binning type are internally modified - Intensities and Standard deviations are trasformed as: - Ycorr(i)=fac_y*Yread(i)/(TOF(i+1)-TOF(i)) - Scorr(i)=fac_y*Sread(i)/(TOF(i+1)-TOF(i)) (with fac_y=1000 by default) - Sum of variances: 0.537484E+10 - Maximum R-expected: 2.3620 - ==> T.O.F. range, and number of points: - TOFmin: 7549.536621 TOFmax: 117086.195312 - No. of points: 3972 - - =>---------------------------> - =>-------> PATTERN number: 4 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 13.9943 0.0000 - => D-spacing to T.O.F. coefficient dtt1 and code: 10389.885 0.000 - => D-spacing to T.O.F. coefficient dtt2 and code: 1.852 0.000 - => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 - => T.O.F. 2theta average detector angle : 58.330 - - => Reading Intensity data =>> - - -> Format ISIS multi-bank - -> Title: NaCaAlF HRSF 37K COMMENT: # 1 Histograms - -> COMMENT: # File generated by Mantid: - -> COMMENT: # Instrument: WISH - -> COMMENT: # From workspace named : w55025-2_9foc - -> COMMENT: # with Y multiplied by the bin widths. - -> COMMENT: # Primary flight path 40m - -> COMMENT: # Total flight path 42.2222m, tth 58.308deg, DIFC 10398.8 - -> COMMENT: # Data for spectrum :0 - => Input Data for RALF binning type are internally modified - Intensities and Standard deviations are trasformed as: - Ycorr(i)=fac_y*Yread(i)/(TOF(i+1)-TOF(i)) - Scorr(i)=fac_y*Sread(i)/(TOF(i+1)-TOF(i)) (with fac_y=1000 by default) - Sum of variances: 0.148490E+11 - Maximum R-expected: 3.0408 - ==> T.O.F. range, and number of points: - TOFmin: 5202.200195 TOFmax: 136018.015625 - No. of points: 4398 - - =>---------------------------> - =>-------> PATTERN number: 5 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 13.5143 0.0000 - => D-spacing to T.O.F. coefficient dtt1 and code: 4986.074 0.000 - => D-spacing to T.O.F. coefficient dtt2 and code: 1.857 0.000 - => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 - => T.O.F. 2theta average detector angle : 27.081 - - => Reading Intensity data =>> - - -> Format ISIS multi-bank - -> Title: NaCaAlF HRSF 37K COMMENT: # 1 Histograms - -> COMMENT: # File generated by Mantid: - -> COMMENT: # Instrument: WISH - -> COMMENT: # From workspace named : w55025-1_10foc - -> COMMENT: # with Y multiplied by the bin widths. - -> COMMENT: # Primary flight path 40m - -> COMMENT: # Total flight path 42.2223m, tth 27.0805deg, DIFC 4997.65 - -> COMMENT: # Data for spectrum :0 - => Input Data for RALF binning type are internally modified - Intensities and Standard deviations are trasformed as: - Ycorr(i)=fac_y*Yread(i)/(TOF(i+1)-TOF(i)) - Scorr(i)=fac_y*Sread(i)/(TOF(i+1)-TOF(i)) (with fac_y=1000 by default) - Sum of variances: 0.577126E+12 - Maximum R-expected: 4.9734 - ==> T.O.F. range, and number of points: - TOFmin: 4002.317139 TOFmax: 265781.843750 - No. of points: 4462 -------------------------------------------------------------------------------- => Phase No. 1 Y5Al3O12 Nuclear @@ -517,22 +129,6 @@ => Crystal Structure Refinement => The 9th profile function was selected for phase no. 1 => Preferred orientation vector: 0.0000 0.0000 1.0000 - =>-------> Pattern# 2 - => Crystal Structure Refinement - => The 9th profile function was selected for phase no. 1 - => Preferred orientation vector: 0.0000 0.0000 1.0000 - =>-------> Pattern# 3 - => Crystal Structure Refinement - => The 9th profile function was selected for phase no. 1 - => Preferred orientation vector: 0.0000 0.0000 1.0000 - =>-------> Pattern# 4 - => Crystal Structure Refinement - => The 9th profile function was selected for phase no. 1 - => Preferred orientation vector: 0.0000 0.0000 1.0000 - =>-------> Pattern# 5 - => Crystal Structure Refinement - => The 9th profile function was selected for phase no. 1 - => Preferred orientation vector: 0.0000 0.0000 1.0000 =>-------> Data for PHASE: 1 => Number of atoms: 6 @@ -622,18 +218,18 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Ca1 CA 0.46610 0.00000 0.25000 0.88770 1.50000 0 0 0 12 - Codes: 101.00000 0.00000 0.00000 121.00000 0.00000 - Al1 AL 0.25163 0.25163 0.25163 0.65283 1.00000 0 0 0 8 - Codes: 111.00000 111.00000 111.00000 131.00000 0.00000 - Na1 NA 0.08472 0.08472 0.08472 1.89281 1.00000 0 0 0 8 - Codes: 141.00000 141.00000 141.00000 151.00000 0.00000 - F1 F 0.13748 0.30533 0.11947 0.89562 3.00000 0 0 0 24 - Codes: 171.00000 181.00000 191.00000 161.00000 0.00000 - F2 F 0.36263 0.36333 0.18669 1.27227 3.00000 0 0 0 24 - Codes: 201.00000 211.00000 221.00000 241.00000 0.00000 - F3 F 0.46120 0.46120 0.46120 0.78071 1.00000 0 0 0 8 - Codes: 231.00000 231.00000 231.00000 251.00000 0.00000 + Ca1 CA 0.46610 0.00000 0.25000 0.88721 1.50000 0 0 0 12 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Al1 AL 0.25163 0.25163 0.25163 0.65230 1.00000 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Na1 NA 0.08472 0.08472 0.08472 1.89168 1.00000 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + F1 F 0.13748 0.30533 0.11947 0.89535 3.00000 0 0 0 24 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + F2 F 0.36263 0.36333 0.18669 1.27175 3.00000 0 0 0 24 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + F3 F 0.46120 0.46120 0.46120 0.78029 1.00000 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION @@ -655,10 +251,10 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 4.02094 + => Overall scale factor: 4.01930 => T.O.F. Extinction parameter: 0.0000 => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 15.69600 0.00000 0.00000 0.00000 + => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 15.69590 0.00000 0.00000 0.00000 => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 @@ -671,17 +267,17 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Codeword -Overall scale factor: 21.0000 + => Codeword -Overall scale factor: 0.00000 => Codeword - T.O.F. Extinction parameter: 0.0000 => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 61.00000 0.00000 0.00000 0.00000 + => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 51.00000 41.00000 31.00000 11.00000 0.00000 0.00000 + => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 @@ -723,142 +319,6 @@ 0.000000 0.097559 -0.000000 0.0000 10.2503 0.0000 0.000000 0.000000 0.097559 0.0000 0.0000 10.2503 - =>-------> PROFILE PARAMETERS FOR PATTERN: 2 - - => Overall scale factor: 4.21245 - => T.O.F. Extinction parameter: 0.0000 - => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 18.19620 29.35690 0.00000 0.00000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Direct cell parameters: 10.2503 10.2503 10.2503 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 1.0000 0.0000 - => T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: -0.01160 0.00643 0.12276 0.01468 0.00000 0.00000 - => Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 2 - - => Codeword -Overall scale factor: 0.00000 - => Codeword - T.O.F. Extinction parameter: 0.0000 - => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -=> Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - => Cell constraints according to Laue symmetry: m-3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 3 - - => Overall scale factor: 4.14951 - => T.O.F. Extinction parameter: 0.0000 - => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 16.85990 62.24430 0.00000 0.00000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00020 0.00000 - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Direct cell parameters: 10.2503 10.2503 10.2503 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 1.0000 0.0000 - => T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: -0.01213 0.00599 0.12290 0.02766 0.00000 0.00000 - => Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 3 - - => Codeword -Overall scale factor: 0.00000 - => Codeword - T.O.F. Extinction parameter: 0.0000 - => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -=> Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - => Cell constraints according to Laue symmetry: m-3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 4 - - => Overall scale factor: 4.01718 - => T.O.F. Extinction parameter: 0.0000 - => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 23.05130 69.82100 0.00000 0.00000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 1.68460 0.00000 - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Direct cell parameters: 10.2503 10.2503 10.2503 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 1.0000 0.0000 - => T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.04056 0.00532 0.02387 0.08330 0.00000 0.00000 - => Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 4 - - => Codeword -Overall scale factor: 0.00000 - => Codeword - T.O.F. Extinction parameter: 0.0000 - => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -=> Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - => Cell constraints according to Laue symmetry: m-3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 5 - - => Overall scale factor: 4.11644 - => T.O.F. Extinction parameter: 0.0000 - => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 15.40630 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 8.29040 0.00000 - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Direct cell parameters: 10.2503 10.2503 10.2503 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 1.0000 0.0000 - => T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.01444 0.00471 0.05507 0.13737 0.00000 0.00000 - => Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 5 - - => Codeword -Overall scale factor: 0.00000 - => Codeword - T.O.F. Extinction parameter: 0.0000 - => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -=> Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - => Cell constraints according to Laue symmetry: m-3 - => Laue symmetry m-3 will be used to generate HKL for pattern# 1 => Reflections generated between S(1/d)min: 0.2009 A-1 and S(1/d)max: 2.6092 A-1 => dmax: 4.9784 A and dmin: 0.3833 A @@ -872,119 +332,6 @@ AL 0.3449 NA 0.3630 F 0.5654 - - => Laue symmetry m-3 will be used to generate HKL for pattern# 2 - => Reflections generated between S(1/d)min: 0.1711 A-1 and S(1/d)max: 2.3131 A-1 - => dmax: 5.8458 A and dmin: 0.4323 A - => The number of reflections generated is: 1283 - => The max. scatt. variable (gen.ref.) is: 109083.4844 - => Scattering coefficients from internal table - - => Scattering lengths: - - CA 0.4700 - AL 0.3449 - NA 0.3630 - F 0.5654 - - => Laue symmetry m-3 will be used to generate HKL for pattern# 3 - => Reflections generated between S(1/d)min: 0.1290 A-1 and S(1/d)max: 1.9387 A-1 - => dmax: 7.7513 A and dmin: 0.5158 A - => The number of reflections generated is: 767 - => The max. scatt. variable (gen.ref.) is: 117086.1953 - => Scattering coefficients from internal table - - => Scattering lengths: - - CA 0.4700 - AL 0.3449 - NA 0.3630 - F 0.5654 - - => Laue symmetry m-3 will be used to generate HKL for pattern# 4 - => Reflections generated between S(1/d)min: 0.0764 A-1 and S(1/d)max: 1.7430 A-1 - => dmax: 13.0914 A and dmin: 0.5737 A - => The number of reflections generated is: 567 - => The max. scatt. variable (gen.ref.) is: 136018.0156 - => Scattering coefficients from internal table - - => Scattering lengths: - - CA 0.4700 - AL 0.3449 - NA 0.3630 - F 0.5654 - - => Laue symmetry m-3 will be used to generate HKL for pattern# 5 - => Reflections generated between S(1/d)min: 0.0188 A-1 and S(1/d)max: 0.7975 A-1 - => dmax: 53.3048 A and dmin: 1.2539 A - => The number of reflections generated is: 63 - => The max. scatt. variable (gen.ref.) is: 265781.8438 - => Scattering coefficients from internal table - - => Scattering lengths: - - CA 0.4700 - AL 0.3449 - NA 0.3630 - F 0.5654 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Beta1_ph1_pat1 0.97080003E-02 - -> Parameter number 2 -> Symbolic Name: Scale_ph1_pat1 4.0209370 - -> Parameter number 3 -> Symbolic Name: Alpha1_ph1_pat1 0.10962300 - -> Parameter number 4 -> Symbolic Name: Beta0_ph1_pat1 0.67050001E-02 - -> Parameter number 5 -> Symbolic Name: Alpha0_ph1_pat1 -0.92759999E-02 - -> Parameter number 6 -> Symbolic Name: Sig-2_ph1_pat1 15.696000 - -> Parameter number 7 -> Symbolic Name: Dtt1_pat1 20773.123 - -> Parameter number 8 -> Symbolic Name: Zero_pat1 -13.881680 - -> Parameter number 9 -> Symbolic Name: Bck_27_pat1 262.42099 - -> Parameter number 10 -> Symbolic Name: X_Ca1_ph1 0.46610001 - -> Parameter number 11 -> Symbolic Name: X_Al1_ph1 0.25163001 - -> Parameter number 12 -> Symbolic Name: Biso_Ca1_ph1 0.88770002 - -> Parameter number 13 -> Symbolic Name: Biso_Al1_ph1 0.65283000 - -> Parameter number 14 -> Symbolic Name: X_Na1_ph1 0.84720001E-01 - -> Parameter number 15 -> Symbolic Name: Biso_Na1_ph1 1.8928100 - -> Parameter number 16 -> Symbolic Name: Biso_F1_ph1 0.89561999 - -> Parameter number 17 -> Symbolic Name: X_F1_ph1 0.13748001 - -> Parameter number 18 -> Symbolic Name: Y_F1_ph1 0.30533001 - -> Parameter number 19 -> Symbolic Name: Z_F1_ph1 0.11947000 - -> Parameter number 20 -> Symbolic Name: X_F2_ph1 0.36263001 - -> Parameter number 21 -> Symbolic Name: Y_F2_ph1 0.36333001 - -> Parameter number 22 -> Symbolic Name: Z_F2_ph1 0.18669000 - -> Parameter number 23 -> Symbolic Name: X_F3_ph1 0.46120000 - -> Parameter number 24 -> Symbolic Name: Biso_F2_ph1 1.2722700 - -> Parameter number 25 -> Symbolic Name: Biso_F3_ph1 0.78070998 - -> Parameter number 26 -> Symbolic Name: Bck_9_pat1 469.99731 - -> Parameter number 27 -> Symbolic Name: Bck_0_pat1 522.62903 - -> Parameter number 28 -> Symbolic Name: Bck_1_pat1 560.08691 - -> Parameter number 29 -> Symbolic Name: Bck_2_pat1 291.18729 - -> Parameter number 30 -> Symbolic Name: Bck_3_pat1 549.00391 - -> Parameter number 31 -> Symbolic Name: Bck_4_pat1 531.07611 - -> Parameter number 32 -> Symbolic Name: Bck_5_pat1 495.89929 - -> Parameter number 33 -> Symbolic Name: Bck_6_pat1 428.69489 - -> Parameter number 34 -> Symbolic Name: Bck_7_pat1 452.54730 - -> Parameter number 35 -> Symbolic Name: Bck_8_pat1 397.27591 - -> Parameter number 36 -> Symbolic Name: Bck_10_pat1 478.46552 - -> Parameter number 37 -> Symbolic Name: Bck_11_pat1 380.18219 - -> Parameter number 38 -> Symbolic Name: Bck_12_pat1 381.52740 - -> Parameter number 39 -> Symbolic Name: Bck_13_pat1 378.66119 - -> Parameter number 40 -> Symbolic Name: Bck_14_pat1 343.98679 - -> Parameter number 41 -> Symbolic Name: Bck_15_pat1 328.39960 - -> Parameter number 42 -> Symbolic Name: Bck_16_pat1 310.70789 - -> Parameter number 43 -> Symbolic Name: Bck_17_pat1 322.95041 - -> Parameter number 44 -> Symbolic Name: Bck_18_pat1 283.09659 - -> Parameter number 45 -> Symbolic Name: Bck_19_pat1 272.68839 - -> Parameter number 46 -> Symbolic Name: Bck_20_pat1 256.88321 - -> Parameter number 47 -> Symbolic Name: Bck_21_pat1 259.86691 - -> Parameter number 48 -> Symbolic Name: Bck_22_pat1 260.76379 - -> Parameter number 49 -> Symbolic Name: Bck_23_pat1 262.22150 - -> Parameter number 50 -> Symbolic Name: Bck_24_pat1 262.04309 - -> Parameter number 51 -> Symbolic Name: Bck_25_pat1 268.18201 - -> Parameter number 52 -> Symbolic Name: Bck_26_pat1 268.23221 => No optimization for routine tasks @@ -998,20 +345,20 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Ca1 0.46610-0.00000 0.00035 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 0.88721-0.00049 0.08067 1.50000 0.00000 0.00000 - Al1 0.25163-0.00000 0.00066 0.25163-0.00000 0.00066 0.25163-0.00000 0.00066 0.65230-0.00053 0.08796 1.00000 0.00000 0.00000 - Na1 0.08472 0.00000 0.00039 0.08472 0.00000 0.00039 0.08472 0.00000 0.00039 1.89168-0.00113 0.18806 1.00000 0.00000 0.00000 - F1 0.13748-0.00000 0.00027 0.30533-0.00000 0.00025 0.11947 0.00000 0.00027 0.89535-0.00027 0.06265 3.00000 0.00000 0.00000 - F2 0.36263 0.00000 0.00032 0.36333 0.00000 0.00033 0.18669-0.00000 0.00028 1.27175-0.00052 0.06380 3.00000 0.00000 0.00000 - F3 0.46120 0.00000 0.00017 0.46120 0.00000 0.00017 0.46120 0.00000 0.00017 0.78029-0.00042 0.08598 1.00000 0.00000 0.00000 + Ca1 0.46610 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 0.88721 0.00000 0.00000 1.50000 0.00000 0.00000 + Al1 0.25163 0.00000 0.00000 0.25163 0.00000 0.00000 0.25163 0.00000 0.00000 0.65230 0.00000 0.00000 1.00000 0.00000 0.00000 + Na1 0.08472 0.00000 0.00000 0.08472 0.00000 0.00000 0.08472 0.00000 0.00000 1.89168 0.00000 0.00000 1.00000 0.00000 0.00000 + F1 0.13748 0.00000 0.00000 0.30533 0.00000 0.00000 0.11947 0.00000 0.00000 0.89535 0.00000 0.00000 3.00000 0.00000 0.00000 + F2 0.36263 0.00000 0.00000 0.36333 0.00000 0.00000 0.18669 0.00000 0.00000 1.27175 0.00000 0.00000 3.00000 0.00000 0.00000 + F3 0.46120 0.00000 0.00000 0.46120 0.00000 0.00000 0.46120 0.00000 0.00000 0.78029 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 4.019921303 -0.001015713 0.018034674 + => Overall scale factor : 4.019303799 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 15.695944 -0.000056 0.774293 + 15.695900 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -1046,10 +393,10 @@ 0.000000 0.000000 0.000000 => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - -0.009276 0.000000 0.000975 - 0.006705 -0.000000 0.000035 - 0.109622 -0.000001 0.002327 - 0.009708 -0.000000 0.000252 + -0.009276 0.000000 0.000000 + 0.006705 0.000000 0.000000 + 0.109622 0.000000 0.000000 + 0.009708 0.000000 0.000000 => Absorption parameters: 0.000000 0.000000 0.000000 @@ -1058,54 +405,25 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -13.8817 0.0000 0.5162 - => Background Parameters (linear interpolation) ==> - 522.602 -0.273991E-01 15.5406 - 560.034 -0.530026E-01 25.9208 - 291.166 -0.208639E-01 137.950 - 548.970 -0.338896E-01 19.2368 - 531.042 -0.345271E-01 17.0107 - 495.874 -0.249041E-01 13.8839 - 428.687 -0.796052E-02 10.4776 - 452.526 -0.210962E-01 10.5145 - 397.276 0.253611E-03 9.40524 - 469.990 -0.765231E-02 12.2401 - 478.458 -0.790651E-02 9.39982 - 380.179 -0.277666E-02 6.01405 - 381.523 -0.447488E-02 5.36470 - 378.662 0.125385E-02 4.58697 - 343.988 0.899144E-03 4.01464 - 328.399 -0.509246E-03 3.62948 - 310.708 -0.194109E-04 3.52813 - 322.950 -0.450884E-03 3.41431 - 283.096 -0.571716E-03 3.37235 - 272.688 -0.181759E-03 3.53230 - 256.882 -0.147849E-02 3.57599 - 259.866 -0.424449E-03 3.69924 - 260.762 -0.191969E-02 3.93164 - 262.221 -0.375639E-03 4.73808 - 262.039 -0.392966E-02 5.79294 - 268.181 -0.902416E-03 5.57003 - 268.229 -0.276202E-02 7.06774 - 262.421 0.148519E-03 15.1621 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 -0.00 0.35 + => Zero-point: -13.8813 0.0000 0.0000 + + => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 0.00 0.00 => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.08 0.00 0.00 => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 7.48 8.27 Chi2: 15.3 DW-Stat.: 0.3496 Patt#: 1 - => Expected : 2.11 1.9044 - => Deviance : 0.338E+05 Dev*: 8.953 + => R-Factors: 7.48 8.27 Chi2: 15.2 DW-Stat.: 0.3495 Patt#: 1 + => Expected : 2.12 1.8991 + => Deviance : 0.338E+05 Dev*: 8.929 => GoF-index: 3.9 Sqrt(Residual/N) - => N-P+C: 3779 + => N-P+C: 3789 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1865E+06 0.2492E+07 0.2467E+07 0.8453E+07 0.5778E+05 0.5360E+14 + 0.1865E+06 0.2492E+07 0.2467E+07 0.8453E+07 0.5778E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.7 12.5 3.20 15.29 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.7 12.5 3.21 15.25 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1054E+07 0.3685E+07 @@ -1113,16 +431,16 @@ ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 => R-Factors: 7.51 8.27 Chi2: 15.9 DW-Stat.: 0.3501 Patt#: - => Expected : 2.07 1.9025 - => Deviance : 0.336E+05 Dev*: 9.257 + => Expected : 2.08 1.8970 + => Deviance : 0.336E+05 Dev*: 9.232 => GoF-index: 4.0 Sqrt(Residual/N) - => N-P+C: 3626 + => N-P+C: 3636 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1841E+06 0.2452E+07 0.2427E+07 0.8430E+07 0.5769E+05 0.5360E+14 + 0.1841E+06 0.2452E+07 0.2427E+07 0.8430E+07 0.5769E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.5 12.5 3.14 15.91 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.5 12.5 3.14 15.87 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1054E+07 0.3685E+07 @@ -1135,7 +453,7 @@ => RF-factor : 16.1 - Standard deviations have to be multiplied by: 3.2037 + Standard deviations have to be multiplied by: 3.2042 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) @@ -1152,20 +470,20 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Ca1 0.46610 0.00000 0.00035 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 0.88721 0.00000 0.08067 1.50000 0.00000 0.00000 - Al1 0.25163 0.00000 0.00066 0.25163 0.00000 0.00066 0.25163 0.00000 0.00066 0.65230 0.00000 0.08796 1.00000 0.00000 0.00000 - Na1 0.08472 0.00000 0.00039 0.08472 0.00000 0.00039 0.08472 0.00000 0.00039 1.89168 0.00000 0.18806 1.00000 0.00000 0.00000 - F1 0.13748 0.00000 0.00027 0.30533 0.00000 0.00025 0.11947 0.00000 0.00027 0.89535 0.00000 0.06265 3.00000 0.00000 0.00000 - F2 0.36263 0.00000 0.00032 0.36333 0.00000 0.00033 0.18669 0.00000 0.00028 1.27175 0.00000 0.06380 3.00000 0.00000 0.00000 - F3 0.46120 0.00000 0.00017 0.46120 0.00000 0.00017 0.46120 0.00000 0.00017 0.78029 0.00000 0.08598 1.00000 0.00000 0.00000 + Ca1 0.46610 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 0.88721 0.00000 0.00000 1.50000 0.00000 0.00000 + Al1 0.25163 0.00000 0.00000 0.25163 0.00000 0.00000 0.25163 0.00000 0.00000 0.65230 0.00000 0.00000 1.00000 0.00000 0.00000 + Na1 0.08472 0.00000 0.00000 0.08472 0.00000 0.00000 0.08472 0.00000 0.00000 1.89168 0.00000 0.00000 1.00000 0.00000 0.00000 + F1 0.13748 0.00000 0.00000 0.30533 0.00000 0.00000 0.11947 0.00000 0.00000 0.89535 0.00000 0.00000 3.00000 0.00000 0.00000 + F2 0.36263 0.00000 0.00000 0.36333 0.00000 0.00000 0.18669 0.00000 0.00000 1.27175 0.00000 0.00000 3.00000 0.00000 0.00000 + F3 0.46120 0.00000 0.00000 0.46120 0.00000 0.00000 0.46120 0.00000 0.00000 0.78029 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 4.019921303 0.000000000 0.018034674 + => Overall scale factor : 4.019303799 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 15.695944 0.000000 0.774293 + 15.695900 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -1200,10 +518,10 @@ 0.000000 0.000000 0.000000 => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - -0.009276 0.000000 0.000975 - 0.006705 0.000000 0.000035 - 0.109622 0.000000 0.002327 - 0.009708 0.000000 0.000252 + -0.009276 0.000000 0.000000 + 0.006705 0.000000 0.000000 + 0.109622 0.000000 0.000000 + 0.009708 0.000000 0.000000 => Absorption parameters: 0.000000 0.000000 0.000000 @@ -1212,76 +530,47 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -13.8817 0.0000 0.5162 - => Background Parameters (linear interpolation) ==> - 522.602 0.00000 15.5406 - 560.034 0.00000 25.9208 - 291.166 0.00000 137.950 - 548.970 0.00000 19.2368 - 531.042 0.00000 17.0107 - 495.874 0.00000 13.8839 - 428.687 0.00000 10.4776 - 452.526 0.00000 10.5145 - 397.276 0.00000 9.40524 - 469.990 0.00000 12.2401 - 478.458 0.00000 9.39982 - 380.179 0.00000 6.01405 - 381.523 0.00000 5.36470 - 378.662 0.00000 4.58697 - 343.988 0.00000 4.01464 - 328.399 0.00000 3.62948 - 310.708 0.00000 3.52813 - 322.950 0.00000 3.41431 - 283.096 0.00000 3.37235 - 272.688 0.00000 3.53230 - 256.882 0.00000 3.57599 - 259.866 0.00000 3.69924 - 260.762 0.00000 3.93164 - 262.221 0.00000 4.73808 - 262.039 0.00000 5.79294 - 268.181 0.00000 5.57003 - 268.229 0.00000 7.06774 - 262.421 0.00000 15.1621 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 0.00 0.35 + => Zero-point: -13.8813 0.0000 0.0000 + + => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 0.00 0.00 => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.08 0.00 0.00 => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 7.48 8.27 Chi2: 15.3 DW-Stat.: 0.3496 Patt#: 1 - => Expected : 2.11 1.9044 - => Deviance : 0.338E+05 Dev*: 8.953 + => R-Factors: 7.48 8.27 Chi2: 15.2 DW-Stat.: 0.3495 Patt#: 1 + => Expected : 2.12 1.8991 + => Deviance : 0.338E+05 Dev*: 8.929 => GoF-index: 3.9 Sqrt(Residual/N) - => N-P+C: 3779 + => N-P+C: 3789 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1865E+06 0.2492E+07 0.2467E+07 0.8453E+07 0.5778E+05 0.5360E+14 + 0.1865E+06 0.2492E+07 0.2467E+07 0.8453E+07 0.5778E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.7 12.5 3.20 15.29 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.7 12.5 3.21 15.25 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1054E+07 0.3685E+07 - => N-sigma of the GoF: 621.173 + => N-sigma of the GoF: 620.204 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 => R-Factors: 7.51 8.27 Chi2: 15.9 DW-Stat.: 0.3501 Patt#: - => Expected : 2.07 1.9025 - => Deviance : 0.336E+05 Dev*: 9.257 + => Expected : 2.08 1.8970 + => Deviance : 0.336E+05 Dev*: 9.232 => GoF-index: 4.0 Sqrt(Residual/N) - => N-P+C: 3626 + => N-P+C: 3636 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1841E+06 0.2452E+07 0.2427E+07 0.8430E+07 0.5769E+05 0.5360E+14 + 0.1841E+06 0.2452E+07 0.2427E+07 0.8430E+07 0.5769E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.5 12.5 3.14 15.91 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 17.5 12.5 3.14 15.87 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.1054E+07 0.3685E+07 - => N-sigma of the GoF: 634.908 + => N-sigma of the GoF: 633.883 => Global user-weigthed Chi2 (Bragg contrib.): 15.9 @@ -1296,1403 +585,1351 @@ No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1 1 14 18 6 24 1.763 9030.235 22.5 10.8 147.690 1.763 0.000 0.000 0.434708 0.242900 0.278562 1.000000 - 2 1 18 14 6 24 1.763 9030.235 1.1 0.5 7.214 1.763 0.000 0.000 0.434708 0.242900 0.278562 1.000000 - 3 1 22 6 6 24 1.763 9030.235 26.3 12.6 172.109 1.763 0.000 0.000 0.434708 0.242900 0.278562 1.000000 - 4 1 4 23 3 24 1.769 9046.521 47.7 0.0 71.812 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 5 1 5 23 0 12 1.769 9046.521 21.0 0.0 31.573 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 6 1 8 21 7 24 1.769 9046.521 145.3 0.0 218.992 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 7 1 12 17 11 24 1.769 9046.521 93.5 0.0 140.863 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 8 1 12 19 7 24 1.769 9046.521 15.2 0.0 22.954 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 9 1 16 17 3 24 1.769 9046.521 5.6 0.0 8.493 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 10 1 17 12 11 24 1.769 9046.521 106.8 0.0 160.899 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 11 1 17 16 3 24 1.769 9046.521 134.8 0.0 203.053 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 12 1 19 12 7 24 1.769 9046.521 23.8 0.0 35.794 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 13 1 21 8 7 24 1.769 9046.521 50.1 0.0 75.433 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 14 1 23 4 3 24 1.769 9046.521 68.0 0.0 102.416 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 15 1 23 5 0 12 1.769 9046.521 5.1 0.0 7.726 1.769 0.000 0.000 0.435492 0.242446 0.276610 1.000000 - 16 1 8 22 2 24 1.776 9062.895 53.7 0.0 106.620 1.776 0.000 0.000 0.436280 0.241992 0.274665 1.000000 - 17 1 14 16 10 24 1.776 9062.895 68.5 0.0 136.083 1.776 0.000 0.000 0.436280 0.241992 0.274665 1.000000 - 18 1 16 14 10 24 1.776 9062.895 163.0 0.0 323.640 1.776 0.000 0.000 0.436280 0.241992 0.274665 1.000000 - 19 1 22 8 2 24 1.776 9062.895 182.4 0.0 362.098 1.776 0.000 0.000 0.436280 0.241992 0.274665 1.000000 - 20 1 10 21 3 24 1.782 9079.357 70.0 4.7 151.318 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 21 1 15 15 10 24 1.782 9079.357 138.1 9.2 298.563 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 22 1 15 17 6 24 1.782 9079.357 89.6 6.0 193.841 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 23 1 15 18 1 24 1.782 9079.357 16.3 1.1 35.208 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 24 1 17 15 6 24 1.782 9079.357 13.8 0.9 29.803 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 25 1 18 15 1 24 1.782 9079.357 72.1 4.8 155.952 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 26 1 21 10 3 24 1.782 9079.357 99.0 6.6 213.979 1.782 0.000 0.000 0.437072 0.241536 0.272726 1.000000 - 27 1 8 22 0 12 1.789 9095.910 0.4 1.7 0.899 1.789 0.000 0.000 0.437869 0.241080 0.270795 1.000000 - 28 1 12 20 2 24 1.789 9095.910 36.4 157.8 82.596 1.789 0.000 0.000 0.437869 0.241080 0.270795 1.000000 - 29 1 16 16 6 24 1.789 9095.910 26.3 113.9 59.619 1.789 0.000 0.000 0.437869 0.241080 0.270795 1.000000 - 30 1 20 12 2 24 1.789 9095.910 266.3 1154.0 604.046 1.789 0.000 0.000 0.437869 0.241080 0.270795 1.000000 - 31 1 22 8 0 12 1.789 9095.910 136.0 589.1 308.386 1.789 0.000 0.000 0.437869 0.241080 0.270795 1.000000 - 32 1 4 23 1 24 1.795 9112.556 29.9 0.0 30.550 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 33 1 11 19 8 24 1.795 9112.556 109.8 0.0 112.026 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 34 1 11 20 5 24 1.795 9112.556 60.4 0.0 61.632 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 35 1 13 16 11 24 1.795 9112.556 19.5 0.0 19.936 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 36 1 13 19 4 24 1.795 9112.556 139.5 0.0 142.408 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 37 1 16 13 11 24 1.795 9112.556 75.0 0.0 76.547 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 38 1 16 17 1 24 1.795 9112.556 179.0 0.0 182.699 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 39 1 17 16 1 24 1.795 9112.556 51.5 0.0 52.551 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 40 1 19 11 8 24 1.795 9112.556 120.3 0.0 122.826 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 41 1 19 13 4 24 1.795 9112.556 196.8 0.0 200.857 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 42 1 20 11 5 24 1.795 9112.556 66.5 0.0 67.828 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 43 1 23 4 1 24 1.795 9112.556 15.8 0.0 16.114 1.795 0.000 0.000 0.438670 0.240622 0.268871 1.000000 - 44 1 12 20 0 12 1.802 9129.291 6.4 12.3 31.379 1.802 0.000 0.000 0.439476 0.240164 0.266954 1.000000 - 45 1 16 12 12 24 1.802 9129.291 113.2 215.5 551.377 1.802 0.000 0.000 0.439476 0.240164 0.266954 1.000000 - 46 1 20 12 0 12 1.802 9129.291 1.6 3.0 7.633 1.802 0.000 0.000 0.439476 0.240164 0.266954 1.000000 - 47 1 3 23 2 24 1.809 9146.119 31.1 56.2 54.161 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 48 1 7 22 3 24 1.809 9146.119 124.1 224.4 216.213 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 49 1 10 19 9 24 1.809 9146.119 115.3 208.5 200.906 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 50 1 10 21 1 24 1.809 9146.119 52.0 94.0 90.615 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 51 1 13 18 7 24 1.809 9146.119 29.5 53.3 51.331 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 52 1 14 15 11 24 1.809 9146.119 1.9 3.5 3.327 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 53 1 15 14 11 24 1.809 9146.119 153.1 276.8 266.696 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 54 1 18 13 7 24 1.809 9146.119 54.0 97.7 94.103 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 55 1 19 10 9 24 1.809 9146.119 20.2 36.4 35.111 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 56 1 21 10 1 24 1.809 9146.119 115.8 209.3 201.636 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 57 1 22 7 3 24 1.809 9146.119 20.1 36.3 35.007 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 58 1 23 3 2 24 1.809 9146.119 59.8 108.0 104.108 1.809 0.000 0.000 0.440286 0.239705 0.265044 1.000000 - 59 1 3 23 0 12 1.822 9180.057 7.4 0.0 17.586 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 - 60 1 9 21 4 24 1.822 9180.057 55.7 0.0 132.470 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 + 1 1 14 18 6 24 1.763 9030.235 22.5 10.9 147.703 1.763 0.000 0.000 0.434708 0.242898 0.278562 1.000000 + 2 1 18 14 6 24 1.763 9030.235 1.1 0.5 7.215 1.763 0.000 0.000 0.434708 0.242898 0.278562 1.000000 + 3 1 22 6 6 24 1.763 9030.235 26.3 12.7 172.133 1.763 0.000 0.000 0.434708 0.242898 0.278562 1.000000 + 4 1 4 23 3 24 1.769 9046.521 47.7 0.0 71.860 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 5 1 5 23 0 12 1.769 9046.521 21.0 0.0 31.549 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 6 1 8 21 7 24 1.769 9046.521 145.5 0.0 219.061 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 7 1 12 17 11 24 1.769 9046.521 93.6 0.0 140.862 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 8 1 12 19 7 24 1.769 9046.521 15.3 0.0 22.967 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 9 1 16 17 3 24 1.769 9046.521 5.6 0.0 8.500 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 10 1 17 12 11 24 1.769 9046.521 106.9 0.0 160.971 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 11 1 17 16 3 24 1.769 9046.521 134.9 0.0 203.051 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 12 1 19 12 7 24 1.769 9046.521 23.8 0.0 35.807 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 13 1 21 8 7 24 1.769 9046.521 50.1 0.0 75.470 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 14 1 23 4 3 24 1.769 9046.521 68.0 0.0 102.438 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 15 1 23 5 0 12 1.769 9046.521 5.1 0.0 7.738 1.769 0.000 0.000 0.435492 0.242444 0.276610 1.000000 + 16 1 8 22 2 24 1.776 9062.895 53.7 0.0 106.603 1.776 0.000 0.000 0.436280 0.241989 0.274665 1.000000 + 17 1 14 16 10 24 1.776 9062.895 68.6 0.0 136.148 1.776 0.000 0.000 0.436280 0.241989 0.274665 1.000000 + 18 1 16 14 10 24 1.776 9062.895 163.1 0.0 323.610 1.776 0.000 0.000 0.436280 0.241989 0.274665 1.000000 + 19 1 22 8 2 24 1.776 9062.895 182.5 0.0 362.211 1.776 0.000 0.000 0.436280 0.241989 0.274665 1.000000 + 20 1 10 21 3 24 1.782 9079.357 70.0 4.8 151.365 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 21 1 15 15 10 24 1.782 9079.357 138.2 9.4 298.662 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 22 1 15 17 6 24 1.782 9079.357 89.7 6.1 193.900 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 23 1 15 18 1 24 1.782 9079.357 16.3 1.1 35.176 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 24 1 17 15 6 24 1.782 9079.357 13.8 0.9 29.819 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 25 1 18 15 1 24 1.782 9079.357 72.1 4.9 155.929 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 26 1 21 10 3 24 1.782 9079.357 99.1 6.8 214.079 1.782 0.000 0.000 0.437072 0.241534 0.272726 1.000000 + 27 1 8 22 0 12 1.789 9095.910 0.4 1.7 0.892 1.789 0.000 0.000 0.437869 0.241077 0.270795 1.000000 + 28 1 12 20 2 24 1.789 9095.910 36.4 157.9 82.629 1.789 0.000 0.000 0.437869 0.241077 0.270795 1.000000 + 29 1 16 16 6 24 1.789 9095.910 26.3 113.9 59.637 1.789 0.000 0.000 0.437869 0.241077 0.270795 1.000000 + 30 1 20 12 2 24 1.789 9095.910 266.5 1154.5 604.247 1.789 0.000 0.000 0.437869 0.241077 0.270795 1.000000 + 31 1 22 8 0 12 1.789 9095.910 136.1 589.4 308.472 1.789 0.000 0.000 0.437869 0.241077 0.270795 1.000000 + 32 1 4 23 1 24 1.795 9112.556 30.0 0.0 30.563 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 33 1 11 19 8 24 1.795 9112.556 109.9 0.0 112.096 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 34 1 11 20 5 24 1.795 9112.556 60.4 0.0 61.656 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 35 1 13 16 11 24 1.795 9112.556 19.6 0.0 19.945 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 36 1 13 19 4 24 1.795 9112.556 139.6 0.0 142.440 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 37 1 16 13 11 24 1.795 9112.556 75.0 0.0 76.534 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 38 1 16 17 1 24 1.795 9112.556 179.2 0.0 182.800 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 39 1 17 16 1 24 1.795 9112.556 51.5 0.0 52.582 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 40 1 19 11 8 24 1.795 9112.556 120.4 0.0 122.807 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 41 1 19 13 4 24 1.795 9112.556 197.0 0.0 200.929 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 42 1 20 11 5 24 1.795 9112.556 66.5 0.0 67.847 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 43 1 23 4 1 24 1.795 9112.556 15.8 0.0 16.111 1.795 0.000 0.000 0.438670 0.240620 0.268871 1.000000 + 44 1 12 20 0 12 1.802 9129.291 6.5 12.3 31.396 1.802 0.000 0.000 0.439476 0.240162 0.266954 1.000000 + 45 1 16 12 12 24 1.802 9129.291 113.3 215.9 551.548 1.802 0.000 0.000 0.439476 0.240162 0.266954 1.000000 + 46 1 20 12 0 12 1.802 9129.291 1.6 3.0 7.642 1.802 0.000 0.000 0.439476 0.240162 0.266954 1.000000 + 47 1 3 23 2 24 1.809 9146.119 31.1 56.2 54.142 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 48 1 7 22 3 24 1.809 9146.119 124.2 224.6 216.299 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 49 1 10 19 9 24 1.809 9146.119 115.4 208.6 200.898 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 50 1 10 21 1 24 1.809 9146.119 52.1 94.1 90.645 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 51 1 13 18 7 24 1.809 9146.119 29.5 53.4 51.377 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 52 1 14 15 11 24 1.809 9146.119 1.9 3.5 3.326 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 53 1 15 14 11 24 1.809 9146.119 153.2 277.0 266.734 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 54 1 18 13 7 24 1.809 9146.119 54.1 97.7 94.127 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 55 1 19 10 9 24 1.809 9146.119 20.2 36.5 35.149 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 56 1 21 10 1 24 1.809 9146.119 115.8 209.4 201.656 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 57 1 22 7 3 24 1.809 9146.119 20.1 36.3 35.000 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 58 1 23 3 2 24 1.809 9146.119 59.8 108.2 104.156 1.809 0.000 0.000 0.440286 0.239703 0.265044 1.000000 + 59 1 3 23 0 12 1.822 9180.057 7.4 0.0 17.588 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 + 60 1 9 21 4 24 1.822 9180.057 55.8 0.0 132.522 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 61 1 13 15 12 24 1.822 9180.057 126.6 0.0 301.172 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 - 62 1 15 13 12 24 1.822 9180.057 1.0 0.0 2.394 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 - 63 1 21 9 4 24 1.822 9180.057 129.0 0.0 306.689 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 - 64 1 23 3 0 12 1.822 9180.057 203.4 0.0 483.795 1.822 0.000 0.000 0.441920 0.238785 0.261245 1.000000 - 65 1 6 22 4 24 1.829 9197.167 50.9 159.4 78.479 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 66 1 10 20 6 24 1.829 9197.167 130.7 409.8 201.714 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 67 1 14 14 12 24 1.829 9197.167 67.4 211.2 103.974 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 68 1 14 18 4 24 1.829 9197.167 207.1 649.2 319.521 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 69 1 18 14 4 24 1.829 9197.167 20.1 62.9 30.972 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 70 1 20 10 6 24 1.829 9197.167 84.2 264.1 129.967 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 71 1 22 6 4 24 1.829 9197.167 151.5 474.9 233.719 1.829 0.000 0.000 0.442744 0.238323 0.259356 1.000000 - 72 1 2 23 1 24 1.836 9214.374 498.1 484.1 344.684 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 73 1 7 22 1 24 1.836 9214.374 239.0 232.3 165.383 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 74 1 13 19 2 24 1.836 9214.374 32.6 31.6 22.527 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 75 1 14 13 13 24 1.836 9214.374 264.6 257.2 183.099 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 76 1 14 17 7 24 1.836 9214.374 37.4 36.3 25.851 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 77 1 17 14 7 24 1.836 9214.374 52.9 51.4 36.603 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 78 1 19 13 2 24 1.836 9214.374 360.6 350.5 249.576 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 79 1 22 5 5 24 1.836 9214.374 365.9 355.7 253.241 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 80 1 22 7 1 24 1.836 9214.374 53.4 51.9 36.941 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 81 1 23 2 1 24 1.836 9214.374 19.1 18.6 13.221 1.836 0.000 0.000 0.443572 0.237861 0.257474 1.000000 - 82 1 12 18 8 24 1.843 9231.679 359.1 0.0 664.363 1.843 0.000 0.000 0.444405 0.237398 0.255599 1.000000 - 83 1 18 12 8 24 1.843 9231.679 14.8 0.0 27.382 1.843 0.000 0.000 0.444405 0.237398 0.255599 1.000000 - 84 1 1 23 0 12 1.849 9249.080 7.1 0.0 6.334 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 85 1 8 21 5 24 1.849 9249.080 101.3 0.0 90.621 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 86 1 9 20 7 24 1.849 9249.080 47.1 0.0 42.116 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 87 1 11 20 3 24 1.849 9249.080 230.1 0.0 205.794 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 88 1 12 19 5 24 1.849 9249.080 78.2 0.0 69.928 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 89 1 13 19 0 12 1.849 9249.080 20.4 0.0 18.281 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 90 1 15 16 7 24 1.849 9249.080 230.7 0.0 206.323 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 91 1 15 17 4 24 1.849 9249.080 106.0 0.0 94.803 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 92 1 16 15 7 24 1.849 9249.080 181.2 0.0 162.063 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 93 1 17 15 4 24 1.849 9249.080 87.4 0.0 78.182 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 94 1 19 12 5 24 1.849 9249.080 15.9 0.0 14.250 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 95 1 19 13 0 12 1.849 9249.080 32.2 0.0 28.801 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 96 1 20 9 7 24 1.849 9249.080 6.7 0.0 5.982 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 97 1 20 11 3 24 1.849 9249.080 22.8 0.0 20.429 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 98 1 21 8 5 24 1.849 9249.080 97.0 0.0 86.739 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 99 1 23 1 0 12 1.849 9249.080 18.8 0.0 16.827 1.849 0.000 0.000 0.445243 0.236934 0.253731 1.000000 - 100 1 16 16 4 24 1.856 9266.581 203.0 0.0 349.555 1.856 0.000 0.000 0.446085 0.236469 0.251870 1.000000 - 101 1 20 8 8 24 1.856 9266.581 255.6 0.0 440.274 1.856 0.000 0.000 0.446085 0.236469 0.251870 1.000000 - 102 1 7 21 6 24 1.864 9284.182 188.4 80.5 179.268 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 103 1 9 21 2 24 1.864 9284.182 52.8 22.5 50.210 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 104 1 11 18 9 24 1.864 9284.182 74.9 32.0 71.324 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 105 1 18 11 9 24 1.864 9284.182 491.7 210.1 468.001 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 106 1 21 7 6 24 1.864 9284.182 114.1 48.7 108.592 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 107 1 21 9 2 24 1.864 9284.182 226.2 96.6 215.265 1.864 0.000 0.000 0.446932 0.236003 0.250016 1.000000 - 108 1 6 22 2 24 1.871 9301.882 345.5 451.9 612.953 1.871 0.000 0.000 0.447784 0.235536 0.248170 1.000000 - 109 1 14 18 2 24 1.871 9301.882 11.5 15.1 20.452 1.871 0.000 0.000 0.447784 0.235536 0.248170 1.000000 - 110 1 18 10 10 24 1.871 9301.882 57.9 75.7 102.685 1.871 0.000 0.000 0.447784 0.235536 0.248170 1.000000 - 111 1 18 14 2 24 1.871 9301.882 7.3 9.6 13.004 1.871 0.000 0.000 0.447784 0.235536 0.248170 1.000000 - 112 1 22 6 2 24 1.871 9301.882 136.5 178.5 242.076 1.871 0.000 0.000 0.447784 0.235536 0.248170 1.000000 - 113 1 9 21 0 12 1.878 9319.685 32.7 80.2 126.610 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 114 1 11 20 1 24 1.878 9319.685 12.5 30.6 48.328 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 115 1 13 17 8 24 1.878 9319.685 19.2 47.0 74.227 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 116 1 17 13 8 24 1.878 9319.685 33.7 82.7 130.533 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 117 1 20 11 1 24 1.878 9319.685 131.8 323.2 510.098 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 118 1 21 9 0 12 1.878 9319.685 1.9 4.6 7.296 1.878 0.000 0.000 0.448641 0.235068 0.246330 1.000000 - 119 1 6 22 0 12 1.885 9337.591 21.7 165.0 106.575 1.885 0.000 0.000 0.449503 0.234600 0.244497 1.000000 - 120 1 14 18 0 12 1.885 9337.591 4.8 36.1 23.293 1.885 0.000 0.000 0.449503 0.234600 0.244497 1.000000 + 61 1 13 15 12 24 1.822 9180.057 126.7 0.0 301.219 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 + 62 1 15 13 12 24 1.822 9180.057 1.0 0.0 2.389 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 + 63 1 21 9 4 24 1.822 9180.057 129.1 0.0 306.748 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 + 64 1 23 3 0 12 1.822 9180.057 203.6 0.0 483.849 1.822 0.000 0.000 0.441920 0.238783 0.261245 1.000000 + 65 1 6 22 4 24 1.829 9197.167 50.9 159.5 78.505 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 66 1 10 20 6 24 1.829 9197.167 130.9 410.1 201.809 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 67 1 14 14 12 24 1.829 9197.167 67.5 211.4 104.035 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 68 1 14 18 4 24 1.829 9197.167 207.2 649.4 319.544 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 69 1 18 14 4 24 1.829 9197.167 20.1 63.0 30.985 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 70 1 20 10 6 24 1.829 9197.167 84.3 264.2 130.005 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 71 1 22 6 4 24 1.829 9197.167 151.6 475.0 233.733 1.829 0.000 0.000 0.442744 0.238321 0.259356 1.000000 + 72 1 2 23 1 24 1.836 9214.374 498.5 484.3 344.751 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 73 1 7 22 1 24 1.836 9214.374 239.2 232.4 165.443 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 74 1 13 19 2 24 1.836 9214.374 32.6 31.6 22.521 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 75 1 14 13 13 24 1.836 9214.374 264.8 257.2 183.129 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 76 1 14 17 7 24 1.836 9214.374 37.4 36.3 25.860 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 77 1 17 14 7 24 1.836 9214.374 53.0 51.4 36.620 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 78 1 19 13 2 24 1.836 9214.374 361.0 350.7 249.672 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 79 1 22 5 5 24 1.836 9214.374 366.3 355.8 253.311 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 80 1 22 7 1 24 1.836 9214.374 53.4 51.9 36.944 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 81 1 23 2 1 24 1.836 9214.374 19.1 18.6 13.222 1.836 0.000 0.000 0.443572 0.237859 0.257474 1.000000 + 82 1 12 18 8 24 1.843 9231.679 359.4 0.0 664.624 1.843 0.000 0.000 0.444405 0.237395 0.255599 1.000000 + 83 1 18 12 8 24 1.843 9231.679 14.8 0.0 27.348 1.843 0.000 0.000 0.444405 0.237395 0.255599 1.000000 + 84 1 1 23 0 12 1.849 9249.080 7.1 0.0 6.331 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 85 1 8 21 5 24 1.849 9249.080 101.4 0.0 90.670 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 86 1 9 20 7 24 1.849 9249.080 47.2 0.0 42.150 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 87 1 11 20 3 24 1.849 9249.080 230.3 0.0 205.839 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 88 1 12 19 5 24 1.849 9249.080 78.2 0.0 69.928 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 89 1 13 19 0 12 1.849 9249.080 20.5 0.0 18.290 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 90 1 15 16 7 24 1.849 9249.080 230.9 0.0 206.424 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 91 1 15 17 4 24 1.849 9249.080 106.1 0.0 94.838 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 92 1 16 15 7 24 1.849 9249.080 181.4 0.0 162.124 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 93 1 17 15 4 24 1.849 9249.080 87.5 0.0 78.194 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 94 1 19 12 5 24 1.849 9249.080 15.9 0.0 14.253 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 95 1 19 13 0 12 1.849 9249.080 32.2 0.0 28.825 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 96 1 20 9 7 24 1.849 9249.080 6.7 0.0 5.985 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 97 1 20 11 3 24 1.849 9249.080 22.8 0.0 20.413 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 98 1 21 8 5 24 1.849 9249.080 97.0 0.0 86.742 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 99 1 23 1 0 12 1.849 9249.080 18.8 0.0 16.833 1.849 0.000 0.000 0.445243 0.236931 0.253731 1.000000 + 100 1 16 16 4 24 1.856 9266.581 203.1 0.0 349.657 1.856 0.000 0.000 0.446085 0.236466 0.251870 1.000000 + 101 1 20 8 8 24 1.856 9266.581 255.8 0.0 440.405 1.856 0.000 0.000 0.446085 0.236466 0.251870 1.000000 + 102 1 7 21 6 24 1.864 9284.182 188.5 80.6 179.331 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 103 1 9 21 2 24 1.864 9284.182 52.8 22.6 50.214 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 104 1 11 18 9 24 1.864 9284.182 75.0 32.1 71.335 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 105 1 18 11 9 24 1.864 9284.182 492.2 210.4 468.160 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 106 1 21 7 6 24 1.864 9284.182 114.2 48.8 108.594 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 107 1 21 9 2 24 1.864 9284.182 226.4 96.8 215.377 1.864 0.000 0.000 0.446932 0.236000 0.250016 1.000000 + 108 1 6 22 2 24 1.871 9301.882 345.9 452.2 613.093 1.871 0.000 0.000 0.447784 0.235534 0.248170 1.000000 + 109 1 14 18 2 24 1.871 9301.882 11.5 15.1 20.438 1.871 0.000 0.000 0.447784 0.235534 0.248170 1.000000 + 110 1 18 10 10 24 1.871 9301.882 57.9 75.8 102.702 1.871 0.000 0.000 0.447784 0.235534 0.248170 1.000000 + 111 1 18 14 2 24 1.871 9301.882 7.3 9.6 13.012 1.871 0.000 0.000 0.447784 0.235534 0.248170 1.000000 + 112 1 22 6 2 24 1.871 9301.882 136.6 178.7 242.233 1.871 0.000 0.000 0.447784 0.235534 0.248170 1.000000 + 113 1 9 21 0 12 1.878 9319.685 32.7 80.3 126.640 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 114 1 11 20 1 24 1.878 9319.685 12.5 30.7 48.369 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 115 1 13 17 8 24 1.878 9319.685 19.2 47.1 74.244 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 116 1 17 13 8 24 1.878 9319.685 33.7 82.8 130.520 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 117 1 20 11 1 24 1.878 9319.685 131.9 323.7 510.299 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 118 1 21 9 0 12 1.878 9319.685 1.9 4.6 7.305 1.878 0.000 0.000 0.448641 0.235066 0.246330 1.000000 + 119 1 6 22 0 12 1.885 9337.591 21.8 165.1 106.670 1.885 0.000 0.000 0.449503 0.234598 0.244497 1.000000 + 120 1 14 18 0 12 1.885 9337.591 4.8 36.1 23.295 1.885 0.000 0.000 0.449503 0.234598 0.244497 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 121 1 18 14 0 12 1.885 9337.591 78.8 598.1 386.390 1.885 0.000 0.000 0.449503 0.234600 0.244497 1.000000 - 122 1 22 6 0 12 1.885 9337.591 67.4 511.4 330.354 1.885 0.000 0.000 0.449503 0.234600 0.244497 1.000000 - 123 1 5 22 3 24 1.892 9355.599 165.5 0.0 183.501 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 124 1 11 19 6 24 1.892 9355.599 47.4 0.0 52.531 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 125 1 13 18 5 24 1.892 9355.599 167.8 0.0 186.120 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 126 1 15 17 2 24 1.892 9355.599 145.8 0.0 161.694 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 127 1 17 15 2 24 1.892 9355.599 0.7 0.0 0.767 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 128 1 18 13 5 24 1.892 9355.599 134.2 0.0 148.790 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 129 1 19 11 6 24 1.892 9355.599 102.3 0.0 113.420 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 130 1 22 5 3 24 1.892 9355.599 45.2 0.0 50.144 1.892 0.000 0.000 0.450370 0.234130 0.242672 1.000000 - 131 1 10 20 4 24 1.900 9373.713 30.3 0.0 25.743 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 132 1 14 16 8 24 1.900 9373.713 122.7 0.0 104.242 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 133 1 16 14 8 24 1.900 9373.713 576.3 0.0 489.758 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 134 1 16 16 2 24 1.900 9373.713 7.5 0.0 6.363 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 135 1 20 10 4 24 1.900 9373.713 366.5 0.0 311.504 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 136 1 22 4 4 24 1.900 9373.713 66.1 0.0 56.168 1.900 0.000 0.000 0.451242 0.233660 0.240853 1.000000 - 137 1 8 21 3 24 1.907 9391.933 147.1 134.9 200.676 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 138 1 12 17 9 24 1.907 9391.933 45.8 42.0 62.465 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 139 1 12 19 3 24 1.907 9391.933 11.0 10.1 15.060 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 140 1 15 15 8 24 1.907 9391.933 150.0 137.5 204.637 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 141 1 15 17 0 12 1.907 9391.933 17.6 16.2 24.069 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 142 1 17 12 9 24 1.907 9391.933 119.0 109.1 162.266 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 143 1 17 15 0 12 1.907 9391.933 110.0 100.8 149.995 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 144 1 19 12 3 24 1.907 9391.933 51.1 46.8 69.635 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 145 1 21 8 3 24 1.907 9391.933 92.3 84.6 125.888 1.907 0.000 0.000 0.452119 0.233189 0.239041 1.000000 - 146 1 16 16 0 12 1.914 9410.258 297.9 283.7 767.440 1.914 0.000 0.000 0.453002 0.232717 0.237237 1.000000 - 147 1 5 22 1 24 1.922 9428.690 27.5 0.5 24.243 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 148 1 10 19 7 24 1.922 9428.690 310.2 6.1 273.197 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 149 1 11 17 10 24 1.922 9428.690 714.1 14.0 628.865 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 150 1 14 17 5 24 1.922 9428.690 58.8 1.1 51.776 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 151 1 17 11 10 24 1.922 9428.690 30.5 0.6 26.843 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 152 1 17 14 5 24 1.922 9428.690 33.3 0.7 29.357 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 153 1 19 10 7 24 1.922 9428.690 45.0 0.9 39.605 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 154 1 22 5 1 24 1.922 9428.690 280.3 5.5 246.818 1.922 0.000 0.000 0.453889 0.232243 0.235439 1.000000 - 155 1 7 21 4 24 1.937 9465.885 167.6 123.8 110.459 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 156 1 8 21 1 24 1.937 9465.885 180.9 133.6 119.227 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 157 1 9 19 8 24 1.937 9465.885 50.7 37.4 33.398 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 158 1 9 20 5 24 1.937 9465.885 23.0 17.0 15.149 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 159 1 12 19 1 24 1.937 9465.885 132.1 97.5 87.041 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 160 1 13 16 9 24 1.937 9465.885 119.3 88.1 78.602 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 161 1 15 16 5 24 1.937 9465.885 185.0 136.7 121.935 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 162 1 16 13 9 24 1.937 9465.885 447.0 330.2 294.593 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 163 1 16 15 5 24 1.937 9465.885 177.6 131.2 117.060 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 164 1 19 9 8 24 1.937 9465.885 59.8 44.1 39.393 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 165 1 19 12 1 24 1.937 9465.885 59.9 44.2 39.463 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 166 1 20 9 5 24 1.937 9465.885 77.6 57.3 51.141 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 167 1 21 7 4 24 1.937 9465.885 82.5 60.9 54.346 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 168 1 21 8 1 24 1.937 9465.885 396.8 293.1 261.513 1.937 0.000 0.000 0.455679 0.231294 0.231865 1.000000 - 169 1 4 22 2 24 1.945 9484.647 287.1 154.1 183.309 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 170 1 10 20 2 24 1.945 9484.647 383.8 206.0 245.075 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 171 1 12 18 6 24 1.945 9484.647 290.5 155.9 185.506 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 172 1 18 12 6 24 1.945 9484.647 613.2 329.1 391.512 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 173 1 20 10 2 24 1.945 9484.647 6.2 3.3 3.976 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 174 1 22 4 2 24 1.945 9484.647 131.8 70.7 84.135 1.945 0.000 0.000 0.456583 0.230819 0.230089 1.000000 - 175 1 6 21 5 24 1.953 9503.523 144.8 150.8 114.544 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 176 1 13 18 3 24 1.953 9503.523 143.6 149.6 113.607 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 177 1 14 15 9 24 1.953 9503.523 448.9 467.5 355.059 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 178 1 15 14 9 24 1.953 9503.523 21.5 22.3 16.967 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 179 1 18 13 3 24 1.953 9503.523 356.4 371.2 281.889 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 180 1 21 6 5 24 1.953 9503.523 275.1 286.5 217.566 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 + 121 1 18 14 0 12 1.885 9337.591 78.9 598.2 386.392 1.885 0.000 0.000 0.449503 0.234598 0.244497 1.000000 + 122 1 22 6 0 12 1.885 9337.591 67.4 511.6 330.481 1.885 0.000 0.000 0.449503 0.234598 0.244497 1.000000 + 123 1 5 22 3 24 1.892 9355.599 165.6 0.0 183.502 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 124 1 11 19 6 24 1.892 9355.599 47.4 0.0 52.549 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 125 1 13 18 5 24 1.892 9355.599 168.0 0.0 186.183 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 126 1 15 17 2 24 1.892 9355.599 145.9 0.0 161.744 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 127 1 17 15 2 24 1.892 9355.599 0.7 0.0 0.765 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 128 1 18 13 5 24 1.892 9355.599 134.3 0.0 148.852 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 129 1 19 11 6 24 1.892 9355.599 102.3 0.0 113.440 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 130 1 22 5 3 24 1.892 9355.599 45.3 0.0 50.178 1.892 0.000 0.000 0.450370 0.234128 0.242672 1.000000 + 131 1 10 20 4 24 1.900 9373.713 30.3 0.0 25.739 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 132 1 14 16 8 24 1.900 9373.713 122.8 0.0 104.284 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 133 1 16 14 8 24 1.900 9373.713 576.8 0.0 489.891 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 134 1 16 16 2 24 1.900 9373.713 7.5 0.0 6.368 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 135 1 20 10 4 24 1.900 9373.713 366.9 0.0 311.644 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 136 1 22 4 4 24 1.900 9373.713 66.1 0.0 56.169 1.900 0.000 0.000 0.451242 0.233658 0.240853 1.000000 + 137 1 8 21 3 24 1.907 9391.933 147.2 135.0 200.698 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 138 1 12 17 9 24 1.907 9391.933 45.8 42.0 62.460 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 139 1 12 19 3 24 1.907 9391.933 11.1 10.1 15.074 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 140 1 15 15 8 24 1.907 9391.933 150.2 137.6 204.673 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 141 1 15 17 0 12 1.907 9391.933 17.7 16.2 24.093 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 142 1 17 12 9 24 1.907 9391.933 119.1 109.2 162.328 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 143 1 17 15 0 12 1.907 9391.933 110.1 100.9 150.048 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 144 1 19 12 3 24 1.907 9391.933 51.1 46.8 69.634 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 145 1 21 8 3 24 1.907 9391.933 92.4 84.7 125.970 1.907 0.000 0.000 0.452119 0.233186 0.239041 1.000000 + 146 1 16 16 0 12 1.914 9410.258 298.1 284.2 767.684 1.914 0.000 0.000 0.453002 0.232714 0.237237 1.000000 + 147 1 5 22 1 24 1.922 9428.690 27.5 0.6 24.245 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 148 1 10 19 7 24 1.922 9428.690 310.5 6.2 273.266 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 149 1 11 17 10 24 1.922 9428.690 714.8 14.4 629.072 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 150 1 14 17 5 24 1.922 9428.690 58.8 1.2 51.783 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 151 1 17 11 10 24 1.922 9428.690 30.5 0.6 26.856 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 152 1 17 14 5 24 1.922 9428.690 33.4 0.7 29.370 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 153 1 19 10 7 24 1.922 9428.690 45.0 0.9 39.630 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 154 1 22 5 1 24 1.922 9428.690 280.5 5.6 246.893 1.922 0.000 0.000 0.453889 0.232241 0.235439 1.000000 + 155 1 7 21 4 24 1.937 9465.885 167.8 123.9 110.509 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 156 1 8 21 1 24 1.937 9465.885 181.1 133.7 119.281 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 157 1 9 19 8 24 1.937 9465.885 50.7 37.5 33.416 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 158 1 9 20 5 24 1.937 9465.885 23.0 17.0 15.155 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 159 1 12 19 1 24 1.937 9465.885 132.2 97.6 87.085 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 160 1 13 16 9 24 1.937 9465.885 119.3 88.1 78.617 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 161 1 15 16 5 24 1.937 9465.885 185.2 136.8 121.970 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 162 1 16 13 9 24 1.937 9465.885 447.3 330.4 294.659 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 163 1 16 15 5 24 1.937 9465.885 177.8 131.3 117.094 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 164 1 19 9 8 24 1.937 9465.885 59.8 44.2 39.400 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 165 1 19 12 1 24 1.937 9465.885 59.9 44.3 39.476 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 166 1 20 9 5 24 1.937 9465.885 77.7 57.4 51.164 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 167 1 21 7 4 24 1.937 9465.885 82.6 61.0 54.386 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 168 1 21 8 1 24 1.937 9465.885 397.0 293.3 261.543 1.937 0.000 0.000 0.455679 0.231292 0.231865 1.000000 + 169 1 4 22 2 24 1.945 9484.647 287.3 154.2 183.334 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 170 1 10 20 2 24 1.945 9484.647 384.2 206.2 245.121 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 171 1 12 18 6 24 1.945 9484.647 290.9 156.1 185.580 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 172 1 18 12 6 24 1.945 9484.647 613.9 329.4 391.672 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 173 1 20 10 2 24 1.945 9484.647 6.2 3.3 3.974 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 174 1 22 4 2 24 1.945 9484.647 131.9 70.8 84.186 1.945 0.000 0.000 0.456583 0.230816 0.230089 1.000000 + 175 1 6 21 5 24 1.953 9503.523 144.9 150.9 114.558 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 176 1 13 18 3 24 1.953 9503.523 143.8 149.7 113.660 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 177 1 14 15 9 24 1.953 9503.523 449.2 467.8 355.115 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 178 1 15 14 9 24 1.953 9503.523 21.5 22.4 16.974 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 179 1 18 13 3 24 1.953 9503.523 356.7 371.4 281.947 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 180 1 21 6 5 24 1.953 9503.523 275.3 286.7 217.637 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 181 1 22 3 3 24 1.953 9503.523 41.4 43.1 32.708 1.953 0.000 0.000 0.457491 0.230342 0.228320 1.000000 - 182 1 4 22 0 12 1.960 9522.511 331.4 437.0 253.773 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 183 1 8 20 6 24 1.960 9522.511 57.1 75.4 43.762 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 184 1 10 20 0 12 1.960 9522.511 153.2 202.0 117.338 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 185 1 12 16 10 24 1.960 9522.511 608.6 802.5 466.088 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 186 1 16 12 10 24 1.960 9522.511 225.9 297.9 173.003 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 187 1 20 8 6 24 1.960 9522.511 195.2 257.4 149.485 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 188 1 20 10 0 12 1.960 9522.511 46.3 61.1 35.476 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 189 1 22 4 0 12 1.960 9522.511 7.5 9.9 5.728 1.960 0.000 0.000 0.458405 0.229864 0.226557 1.000000 - 190 1 11 19 4 24 1.968 9541.613 321.0 927.8 579.719 1.968 0.000 0.000 0.459325 0.229385 0.224802 1.000000 - 191 1 16 11 11 24 1.968 9541.613 111.2 321.3 200.768 1.968 0.000 0.000 0.459325 0.229385 0.224802 1.000000 - 192 1 19 11 4 24 1.968 9541.613 257.9 745.4 465.736 1.968 0.000 0.000 0.459325 0.229385 0.224802 1.000000 - 193 1 20 7 7 24 1.968 9541.613 1.3 3.8 2.368 1.968 0.000 0.000 0.459325 0.229385 0.224802 1.000000 - 194 1 3 22 1 24 1.984 9580.165 309.9 94.2 164.039 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 195 1 7 21 2 24 1.984 9580.165 51.3 15.6 27.155 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 196 1 11 18 7 24 1.984 9580.165 268.1 81.5 141.922 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 197 1 13 15 10 24 1.984 9580.165 77.5 23.6 41.036 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 198 1 13 17 6 24 1.984 9580.165 12.5 3.8 6.601 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 199 1 13 18 1 24 1.984 9580.165 391.4 119.0 207.143 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 200 1 14 17 3 24 1.984 9580.165 399.9 121.6 211.684 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 201 1 15 13 10 24 1.984 9580.165 32.0 9.7 16.953 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 202 1 17 13 6 24 1.984 9580.165 13.5 4.1 7.163 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 203 1 17 14 3 24 1.984 9580.165 283.5 86.2 150.059 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 204 1 18 11 7 24 1.984 9580.165 188.7 57.4 99.875 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 205 1 18 13 1 24 1.984 9580.165 63.9 19.4 33.807 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 206 1 21 7 2 24 1.984 9580.165 411.6 125.1 217.868 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 207 1 22 3 1 24 1.984 9580.165 244.2 74.2 129.264 1.984 0.000 0.000 0.461181 0.228425 0.221313 1.000000 - 208 1 14 14 10 24 1.992 9599.617 79.0 515.3 285.451 1.992 0.000 0.000 0.462117 0.227943 0.219578 1.000000 - 209 1 22 2 2 24 1.992 9599.617 85.2 555.6 307.764 1.992 0.000 0.000 0.462117 0.227943 0.219578 1.000000 - 210 1 7 21 0 12 2.000 9619.188 141.6 103.0 143.894 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 211 1 9 20 3 24 2.000 9619.188 478.7 348.1 486.290 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 212 1 12 15 11 24 2.000 9619.188 87.7 63.8 89.101 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 213 1 15 12 11 24 2.000 9619.188 131.9 95.9 134.012 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 214 1 15 16 3 24 2.000 9619.188 71.7 52.1 72.818 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 215 1 16 15 3 24 2.000 9619.188 106.6 77.5 108.293 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 216 1 20 9 3 24 2.000 9619.188 104.6 76.1 106.315 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 217 1 21 7 0 12 2.000 9619.188 4.7 3.4 4.769 2.000 0.000 0.000 0.463059 0.227460 0.217851 1.000000 - 218 1 2 22 0 12 2.009 9638.880 112.0 50.0 73.656 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 219 1 10 18 8 24 2.009 9638.880 440.5 196.7 289.763 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 220 1 14 16 6 24 2.009 9638.880 474.3 211.8 311.984 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 221 1 16 14 6 24 2.009 9638.880 510.0 227.7 335.451 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 222 1 18 10 8 24 2.009 9638.880 139.6 62.4 91.855 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 223 1 22 2 0 12 2.009 9638.880 21.6 9.7 14.230 2.009 0.000 0.000 0.464007 0.226977 0.216131 1.000000 - 224 1 6 21 3 24 2.017 9658.692 575.4 348.1 317.672 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 225 1 10 19 5 24 2.017 9658.692 14.7 8.9 8.107 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 226 1 11 19 2 24 2.017 9658.692 114.0 68.9 62.919 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 227 1 13 14 11 24 2.017 9658.692 431.6 261.1 238.277 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 228 1 14 13 11 24 2.017 9658.692 14.6 8.8 8.035 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 229 1 14 17 1 24 2.017 9658.692 117.3 70.9 64.745 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 230 1 15 15 6 24 2.017 9658.692 136.1 82.3 75.155 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 231 1 17 14 1 24 2.017 9658.692 202.9 122.7 111.995 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 232 1 18 9 9 24 2.017 9658.692 123.7 74.8 68.300 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 233 1 19 10 5 24 2.017 9658.692 53.2 32.2 29.359 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 234 1 19 11 2 24 2.017 9658.692 18.1 10.9 9.983 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 235 1 21 6 3 24 2.017 9658.692 152.0 91.9 83.898 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 236 1 22 1 1 24 2.017 9658.692 119.5 72.3 65.949 2.017 0.000 0.000 0.464961 0.226492 0.214418 1.000000 - 237 1 12 18 4 24 2.025 9678.628 361.6 588.5 286.573 2.025 0.000 0.000 0.465921 0.226007 0.212712 1.000000 - 238 1 14 12 12 24 2.025 9678.628 509.0 828.4 403.418 2.025 0.000 0.000 0.465921 0.226007 0.212712 1.000000 - 239 1 18 12 4 24 2.025 9678.628 338.9 551.6 268.635 2.025 0.000 0.000 0.465921 0.226007 0.212712 1.000000 - 240 1 22 0 0 6 2.025 9678.628 90.8 147.8 71.993 2.025 0.000 0.000 0.465921 0.226007 0.212712 1.000000 + 181 1 22 3 3 24 1.953 9503.523 41.4 43.1 32.722 1.953 0.000 0.000 0.457491 0.230339 0.228320 1.000000 + 182 1 4 22 0 12 1.960 9522.511 331.7 437.2 253.833 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 183 1 8 20 6 24 1.960 9522.511 57.2 75.4 43.792 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 184 1 10 20 0 12 1.960 9522.511 153.3 202.1 117.335 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 185 1 12 16 10 24 1.960 9522.511 609.1 802.9 466.161 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 186 1 16 12 10 24 1.960 9522.511 226.1 298.1 173.062 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 187 1 20 8 6 24 1.960 9522.511 195.4 257.5 149.509 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 188 1 20 10 0 12 1.960 9522.511 46.4 61.2 35.506 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 189 1 22 4 0 12 1.960 9522.511 7.5 9.9 5.742 1.960 0.000 0.000 0.458405 0.229862 0.226557 1.000000 + 190 1 11 19 4 24 1.968 9541.613 321.2 928.4 579.843 1.968 0.000 0.000 0.459325 0.229383 0.224802 1.000000 + 191 1 16 11 11 24 1.968 9541.613 111.2 321.5 200.782 1.968 0.000 0.000 0.459325 0.229383 0.224802 1.000000 + 192 1 19 11 4 24 1.968 9541.613 258.1 745.8 465.787 1.968 0.000 0.000 0.459325 0.229383 0.224802 1.000000 + 193 1 20 7 7 24 1.968 9541.613 1.3 3.8 2.372 1.968 0.000 0.000 0.459325 0.229383 0.224802 1.000000 + 194 1 3 22 1 24 1.984 9580.165 310.2 94.4 164.095 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 195 1 7 21 2 24 1.984 9580.165 51.4 15.6 27.170 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 196 1 11 18 7 24 1.984 9580.165 268.3 81.6 141.949 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 197 1 13 15 10 24 1.984 9580.165 77.6 23.6 41.055 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 198 1 13 17 6 24 1.984 9580.165 12.5 3.8 6.601 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 199 1 13 18 1 24 1.984 9580.165 391.6 119.1 207.187 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 200 1 14 17 3 24 1.984 9580.165 400.2 121.8 211.738 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 201 1 15 13 10 24 1.984 9580.165 32.1 9.8 16.956 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 202 1 17 13 6 24 1.984 9580.165 13.5 4.1 7.161 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 203 1 17 14 3 24 1.984 9580.165 283.8 86.3 150.120 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 204 1 18 11 7 24 1.984 9580.165 188.8 57.4 99.883 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 205 1 18 13 1 24 1.984 9580.165 63.9 19.4 33.815 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 206 1 21 7 2 24 1.984 9580.165 411.9 125.3 217.916 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 207 1 22 3 1 24 1.984 9580.165 244.4 74.3 129.280 1.984 0.000 0.000 0.461181 0.228423 0.221313 1.000000 + 208 1 14 14 10 24 1.992 9599.617 79.0 515.4 285.490 1.992 0.000 0.000 0.462117 0.227941 0.219578 1.000000 + 209 1 22 2 2 24 1.992 9599.617 85.3 556.0 307.925 1.992 0.000 0.000 0.462117 0.227941 0.219578 1.000000 + 210 1 7 21 0 12 2.000 9619.188 141.7 103.1 143.918 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 211 1 9 20 3 24 2.000 9619.188 479.1 348.5 486.531 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 212 1 12 15 11 24 2.000 9619.188 87.8 63.8 89.111 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 213 1 15 12 11 24 2.000 9619.188 132.0 96.0 134.040 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 214 1 15 16 3 24 2.000 9619.188 71.8 52.2 72.857 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 215 1 16 15 3 24 2.000 9619.188 106.7 77.6 108.304 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 216 1 20 9 3 24 2.000 9619.188 104.7 76.2 106.316 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 217 1 21 7 0 12 2.000 9619.188 4.7 3.4 4.778 2.000 0.000 0.000 0.463059 0.227458 0.217851 1.000000 + 218 1 2 22 0 12 2.009 9638.880 112.1 50.1 73.676 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 219 1 10 18 8 24 2.009 9638.880 440.8 196.9 289.811 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 220 1 14 16 6 24 2.009 9638.880 474.8 212.1 312.151 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 221 1 16 14 6 24 2.009 9638.880 510.3 227.9 335.509 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 222 1 18 10 8 24 2.009 9638.880 139.7 62.4 91.861 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 223 1 22 2 0 12 2.009 9638.880 21.6 9.7 14.229 2.009 0.000 0.000 0.464007 0.226975 0.216131 1.000000 + 224 1 6 21 3 24 2.017 9658.692 575.7 348.3 317.706 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 225 1 10 19 5 24 2.017 9658.692 14.7 8.9 8.102 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 226 1 11 19 2 24 2.017 9658.692 114.0 69.0 62.926 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 227 1 13 14 11 24 2.017 9658.692 431.9 261.3 238.341 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 228 1 14 13 11 24 2.017 9658.692 14.6 8.8 8.036 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 229 1 14 17 1 24 2.017 9658.692 117.3 71.0 64.735 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 230 1 15 15 6 24 2.017 9658.692 136.3 82.4 75.186 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 231 1 17 14 1 24 2.017 9658.692 203.0 122.8 112.015 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 232 1 18 9 9 24 2.017 9658.692 123.8 74.9 68.312 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 233 1 19 10 5 24 2.017 9658.692 53.2 32.2 29.382 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 234 1 19 11 2 24 2.017 9658.692 18.1 10.9 9.979 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 235 1 21 6 3 24 2.017 9658.692 152.1 92.0 83.929 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 236 1 22 1 1 24 2.017 9658.692 119.5 72.3 65.956 2.017 0.000 0.000 0.464961 0.226490 0.214418 1.000000 + 237 1 12 18 4 24 2.025 9678.628 361.9 588.8 286.663 2.025 0.000 0.000 0.465921 0.226004 0.212712 1.000000 + 238 1 14 12 12 24 2.025 9678.628 509.4 828.9 403.543 2.025 0.000 0.000 0.465921 0.226004 0.212712 1.000000 + 239 1 18 12 4 24 2.025 9678.628 339.1 551.8 268.624 2.025 0.000 0.000 0.465921 0.226004 0.212712 1.000000 + 240 1 22 0 0 6 2.025 9678.628 90.9 147.9 72.025 2.025 0.000 0.000 0.465921 0.226004 0.212712 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 241 1 5 21 4 24 2.034 9698.688 44.9 36.4 36.956 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 242 1 9 20 1 24 2.034 9698.688 86.1 69.8 70.871 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 243 1 11 19 0 12 2.034 9698.688 23.7 19.2 19.471 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 244 1 12 17 7 24 2.034 9698.688 54.3 44.0 44.664 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 245 1 13 13 12 24 2.034 9698.688 121.4 98.4 99.887 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 246 1 15 16 1 24 2.034 9698.688 9.2 7.5 7.606 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 247 1 16 15 1 24 2.034 9698.688 79.3 64.3 65.276 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 248 1 17 12 7 24 2.034 9698.688 327.9 265.9 269.928 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 249 1 19 11 0 12 2.034 9698.688 452.9 367.1 372.756 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 250 1 20 9 1 24 2.034 9698.688 70.8 57.4 58.265 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 251 1 21 5 4 24 2.034 9698.688 11.4 9.2 9.353 2.034 0.000 0.000 0.466886 0.225520 0.211013 1.000000 - 252 1 8 20 4 24 2.042 9718.872 365.4 0.0 443.952 2.042 0.000 0.000 0.467858 0.225032 0.209321 1.000000 - 253 1 20 8 4 24 2.042 9718.872 380.3 0.0 462.056 2.042 0.000 0.000 0.467858 0.225032 0.209321 1.000000 - 254 1 6 21 1 24 2.051 9739.183 42.9 19.5 57.436 2.051 0.000 0.000 0.468836 0.224544 0.207636 1.000000 - 255 1 9 19 6 24 2.051 9739.183 450.1 204.4 602.332 2.051 0.000 0.000 0.468836 0.224544 0.207636 1.000000 - 256 1 19 9 6 24 2.051 9739.183 424.9 193.0 568.657 2.051 0.000 0.000 0.468836 0.224544 0.207636 1.000000 - 257 1 21 6 1 24 2.051 9739.183 140.3 63.7 187.699 2.051 0.000 0.000 0.468836 0.224544 0.207636 1.000000 - 258 1 7 20 5 24 2.068 9780.190 284.7 0.0 241.060 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 259 1 8 19 7 24 2.068 9780.190 515.7 0.0 436.661 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 260 1 11 17 8 24 2.068 9780.190 128.7 0.0 108.996 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 261 1 13 16 7 24 2.068 9780.190 155.3 0.0 131.515 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 262 1 13 17 4 24 2.068 9780.190 153.4 0.0 129.931 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 263 1 16 13 7 24 2.068 9780.190 23.1 0.0 19.523 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 264 1 17 11 8 24 2.068 9780.190 17.1 0.0 14.495 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 265 1 17 13 4 24 2.068 9780.190 112.2 0.0 94.965 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 266 1 19 8 7 24 2.068 9780.190 70.9 0.0 60.005 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 267 1 20 7 5 24 2.068 9780.190 66.0 0.0 55.908 2.068 0.000 0.000 0.470810 0.223563 0.204287 1.000000 - 268 1 12 18 2 24 2.077 9800.889 130.0 4.0 134.546 2.077 0.000 0.000 0.471806 0.223072 0.202623 1.000000 - 269 1 18 12 2 24 2.077 9800.889 426.7 13.3 441.687 2.077 0.000 0.000 0.471806 0.223072 0.202623 1.000000 - 270 1 20 6 6 24 2.077 9800.889 340.8 10.6 352.773 2.077 0.000 0.000 0.471806 0.223072 0.202623 1.000000 - 271 1 5 21 2 24 2.086 9821.720 22.9 30.4 14.035 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 272 1 10 17 9 24 2.086 9821.720 25.1 33.3 15.405 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 273 1 10 19 3 24 2.086 9821.720 518.7 688.2 317.945 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 274 1 11 18 5 24 2.086 9821.720 99.5 132.1 61.007 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 275 1 14 15 7 24 2.086 9821.720 172.2 228.5 105.561 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 276 1 15 14 7 24 2.086 9821.720 683.3 906.7 418.847 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 277 1 17 10 9 24 2.086 9821.720 89.0 118.1 54.539 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 278 1 18 11 5 24 2.086 9821.720 214.9 285.1 131.707 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 279 1 19 10 3 24 2.086 9821.720 253.2 335.9 155.189 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 280 1 21 5 2 24 2.086 9821.720 135.6 179.9 83.087 2.086 0.000 0.000 0.472809 0.222579 0.200967 1.000000 - 281 1 8 20 2 24 2.094 9842.685 57.0 201.5 97.155 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 282 1 12 18 0 12 2.094 9842.685 0.3 1.0 0.501 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 283 1 14 16 4 24 2.094 9842.685 118.5 419.2 202.084 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 284 1 16 14 4 24 2.094 9842.685 215.8 763.5 368.058 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 285 1 18 12 0 12 2.094 9842.685 128.4 454.3 218.991 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 286 1 20 8 2 24 2.094 9842.685 68.4 242.2 116.746 2.094 0.000 0.000 0.473818 0.222085 0.199317 1.000000 - 287 1 4 21 3 24 2.103 9863.784 74.2 0.0 179.449 2.103 0.000 0.000 0.474834 0.221590 0.197674 1.000000 - 288 1 5 21 0 12 2.103 9863.784 15.2 0.0 36.681 2.103 0.000 0.000 0.474834 0.221590 0.197674 1.000000 - 289 1 15 15 4 24 2.103 9863.784 251.5 0.0 607.938 2.103 0.000 0.000 0.474834 0.221590 0.197674 1.000000 - 290 1 21 4 3 24 2.103 9863.784 11.5 0.0 27.714 2.103 0.000 0.000 0.474834 0.221590 0.197674 1.000000 - 291 1 21 5 0 12 2.103 9863.784 22.9 0.0 55.405 2.103 0.000 0.000 0.474834 0.221590 0.197674 1.000000 - 292 1 8 20 0 12 2.113 9885.018 297.1 0.0 472.668 2.113 0.000 0.000 0.475856 0.221094 0.196038 1.000000 - 293 1 12 16 8 24 2.113 9885.018 186.8 0.0 297.198 2.113 0.000 0.000 0.475856 0.221094 0.196038 1.000000 - 294 1 16 12 8 24 2.113 9885.018 124.9 0.0 198.802 2.113 0.000 0.000 0.475856 0.221094 0.196038 1.000000 - 295 1 20 8 0 12 2.113 9885.018 71.0 0.0 112.906 2.113 0.000 0.000 0.475856 0.221094 0.196038 1.000000 - 296 1 10 19 1 24 2.122 9906.392 328.8 0.0 420.240 2.122 0.000 0.000 0.476885 0.220597 0.194410 1.000000 - 297 1 13 17 2 24 2.122 9906.392 382.7 0.0 489.091 2.122 0.000 0.000 0.476885 0.220597 0.194410 1.000000 - 298 1 17 13 2 24 2.122 9906.392 12.5 0.0 15.975 2.122 0.000 0.000 0.476885 0.220597 0.194410 1.000000 - 299 1 19 10 1 24 2.122 9906.392 227.1 0.0 290.250 2.122 0.000 0.000 0.476885 0.220597 0.194410 1.000000 - 300 1 10 18 6 24 2.131 9927.904 2.0 26.1 31.524 2.131 0.000 0.000 0.477921 0.220099 0.192788 1.000000 + 241 1 5 21 4 24 2.034 9698.688 44.9 36.4 36.943 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 242 1 9 20 1 24 2.034 9698.688 86.2 69.9 70.928 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 243 1 11 19 0 12 2.034 9698.688 23.7 19.2 19.465 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 244 1 12 17 7 24 2.034 9698.688 54.3 44.0 44.663 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 245 1 13 13 12 24 2.034 9698.688 121.4 98.4 99.898 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 246 1 15 16 1 24 2.034 9698.688 9.2 7.5 7.608 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 247 1 16 15 1 24 2.034 9698.688 79.3 64.3 65.268 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 248 1 17 12 7 24 2.034 9698.688 328.2 266.0 270.004 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 249 1 19 11 0 12 2.034 9698.688 453.3 367.4 372.917 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 250 1 20 9 1 24 2.034 9698.688 70.8 57.4 58.268 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 251 1 21 5 4 24 2.034 9698.688 11.4 9.2 9.348 2.034 0.000 0.000 0.466886 0.225518 0.211013 1.000000 + 252 1 8 20 4 24 2.042 9718.872 365.7 0.0 444.081 2.042 0.000 0.000 0.467858 0.225030 0.209321 1.000000 + 253 1 20 8 4 24 2.042 9718.872 380.7 0.0 462.220 2.042 0.000 0.000 0.467858 0.225030 0.209321 1.000000 + 254 1 6 21 1 24 2.051 9739.183 43.0 19.5 57.478 2.051 0.000 0.000 0.468836 0.224542 0.207636 1.000000 + 255 1 9 19 6 24 2.051 9739.183 450.4 204.9 602.466 2.051 0.000 0.000 0.468836 0.224542 0.207636 1.000000 + 256 1 19 9 6 24 2.051 9739.183 425.2 193.4 568.766 2.051 0.000 0.000 0.468836 0.224542 0.207636 1.000000 + 257 1 21 6 1 24 2.051 9739.183 140.4 63.8 187.743 2.051 0.000 0.000 0.468836 0.224542 0.207636 1.000000 + 258 1 7 20 5 24 2.068 9780.190 284.9 0.0 241.147 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 259 1 8 19 7 24 2.068 9780.190 516.0 0.0 436.770 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 260 1 11 17 8 24 2.068 9780.190 128.8 0.0 109.014 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 261 1 13 16 7 24 2.068 9780.190 155.4 0.0 131.533 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 262 1 13 17 4 24 2.068 9780.190 153.6 0.0 129.977 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 263 1 16 13 7 24 2.068 9780.190 23.1 0.0 19.523 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 264 1 17 11 8 24 2.068 9780.190 17.1 0.0 14.502 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 265 1 17 13 4 24 2.068 9780.190 112.2 0.0 94.993 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 266 1 19 8 7 24 2.068 9780.190 70.9 0.0 60.004 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 267 1 20 7 5 24 2.068 9780.190 66.1 0.0 55.941 2.068 0.000 0.000 0.470810 0.223561 0.204287 1.000000 + 268 1 12 18 2 24 2.077 9800.889 130.1 4.1 134.564 2.077 0.000 0.000 0.471806 0.223069 0.202623 1.000000 + 269 1 18 12 2 24 2.077 9800.889 427.1 13.5 441.840 2.077 0.000 0.000 0.471806 0.223069 0.202623 1.000000 + 270 1 20 6 6 24 2.077 9800.889 341.1 10.8 352.897 2.077 0.000 0.000 0.471806 0.223069 0.202623 1.000000 + 271 1 5 21 2 24 2.086 9821.720 22.9 30.4 14.033 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 272 1 10 17 9 24 2.086 9821.720 25.2 33.4 15.428 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 273 1 10 19 3 24 2.086 9821.720 519.0 688.5 317.980 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 274 1 11 18 5 24 2.086 9821.720 99.6 132.1 61.025 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 275 1 14 15 7 24 2.086 9821.720 172.3 228.6 105.572 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 276 1 15 14 7 24 2.086 9821.720 683.9 907.2 418.970 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 277 1 17 10 9 24 2.086 9821.720 89.0 118.1 54.552 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 278 1 18 11 5 24 2.086 9821.720 215.0 285.2 131.704 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 279 1 19 10 3 24 2.086 9821.720 253.3 336.0 155.183 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 280 1 21 5 2 24 2.086 9821.720 135.7 180.0 83.132 2.086 0.000 0.000 0.472809 0.222577 0.200967 1.000000 + 281 1 8 20 2 24 2.094 9842.685 57.0 201.7 97.189 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 282 1 12 18 0 12 2.094 9842.685 0.3 1.0 0.495 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 283 1 14 16 4 24 2.094 9842.685 118.5 419.4 202.111 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 284 1 16 14 4 24 2.094 9842.685 216.0 764.2 368.320 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 285 1 18 12 0 12 2.094 9842.685 128.4 454.3 218.951 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 286 1 20 8 2 24 2.094 9842.685 68.5 242.2 116.721 2.094 0.000 0.000 0.473818 0.222083 0.199317 1.000000 + 287 1 4 21 3 24 2.103 9863.784 74.3 0.0 179.483 2.103 0.000 0.000 0.474834 0.221588 0.197674 1.000000 + 288 1 5 21 0 12 2.103 9863.784 15.2 0.0 36.680 2.103 0.000 0.000 0.474834 0.221588 0.197674 1.000000 + 289 1 15 15 4 24 2.103 9863.784 251.8 0.0 608.193 2.103 0.000 0.000 0.474834 0.221588 0.197674 1.000000 + 290 1 21 4 3 24 2.103 9863.784 11.5 0.0 27.729 2.103 0.000 0.000 0.474834 0.221588 0.197674 1.000000 + 291 1 21 5 0 12 2.103 9863.784 22.9 0.0 55.420 2.103 0.000 0.000 0.474834 0.221588 0.197674 1.000000 + 292 1 8 20 0 12 2.113 9885.018 297.2 0.0 472.758 2.113 0.000 0.000 0.475856 0.221092 0.196038 1.000000 + 293 1 12 16 8 24 2.113 9885.018 186.9 0.0 297.223 2.113 0.000 0.000 0.475856 0.221092 0.196038 1.000000 + 294 1 16 12 8 24 2.113 9885.018 125.0 0.0 198.829 2.113 0.000 0.000 0.475856 0.221092 0.196038 1.000000 + 295 1 20 8 0 12 2.113 9885.018 71.0 0.0 112.962 2.113 0.000 0.000 0.475856 0.221092 0.196038 1.000000 + 296 1 10 19 1 24 2.122 9906.392 329.0 0.0 420.338 2.122 0.000 0.000 0.476885 0.220595 0.194410 1.000000 + 297 1 13 17 2 24 2.122 9906.392 383.0 0.0 489.279 2.122 0.000 0.000 0.476885 0.220595 0.194410 1.000000 + 298 1 17 13 2 24 2.122 9906.392 12.5 0.0 15.972 2.122 0.000 0.000 0.476885 0.220595 0.194410 1.000000 + 299 1 19 10 1 24 2.122 9906.392 227.2 0.0 290.275 2.122 0.000 0.000 0.476885 0.220595 0.194410 1.000000 + 300 1 10 18 6 24 2.131 9927.904 2.0 26.1 31.564 2.131 0.000 0.000 0.477921 0.220097 0.192788 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 301 1 18 10 6 24 2.131 9927.904 2.0 26.2 31.631 2.131 0.000 0.000 0.477921 0.220099 0.192788 1.000000 - 302 1 4 21 1 24 2.140 9949.557 89.2 67.9 59.906 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 303 1 7 20 3 24 2.140 9949.557 53.7 40.9 36.073 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 304 1 9 19 4 24 2.140 9949.557 226.1 172.2 151.835 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 305 1 11 16 9 24 2.140 9949.557 5.2 3.9 3.466 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 306 1 12 17 5 24 2.140 9949.557 0.1 0.1 0.097 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 307 1 13 15 8 24 2.140 9949.557 79.2 60.3 53.161 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 308 1 13 17 0 12 2.140 9949.557 20.0 15.2 13.397 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 309 1 15 13 8 24 2.140 9949.557 75.6 57.5 50.735 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 310 1 16 11 9 24 2.140 9949.557 11.4 8.7 7.632 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 311 1 17 12 5 24 2.140 9949.557 183.3 139.6 123.109 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 312 1 17 13 0 12 2.140 9949.557 153.7 117.1 103.201 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 313 1 19 9 4 24 2.140 9949.557 164.8 125.5 110.643 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 314 1 20 7 3 24 2.140 9949.557 220.3 167.8 147.942 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 315 1 21 4 1 24 2.140 9949.557 852.2 649.0 572.239 2.140 0.000 0.000 0.478963 0.219600 0.191173 1.000000 - 316 1 14 14 8 24 2.150 9971.353 36.7 92.3 36.572 2.150 0.000 0.000 0.480012 0.219099 0.189566 1.000000 - 317 1 14 16 2 24 2.150 9971.353 873.3 2195.8 869.939 2.150 0.000 0.000 0.480012 0.219099 0.189566 1.000000 - 318 1 16 10 10 24 2.150 9971.353 36.7 92.3 36.553 2.150 0.000 0.000 0.480012 0.219099 0.189566 1.000000 - 319 1 16 14 2 24 2.150 9971.353 96.1 241.7 95.746 2.150 0.000 0.000 0.480012 0.219099 0.189566 1.000000 - 320 1 3 21 2 24 2.159 9993.292 628.4 691.1 425.090 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 321 1 9 18 7 24 2.159 9993.292 417.5 459.2 282.452 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 322 1 11 18 3 24 2.159 9993.292 252.1 277.3 170.565 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 323 1 15 15 2 24 2.159 9993.292 1.6 1.7 1.057 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 324 1 18 9 7 24 2.159 9993.292 26.7 29.4 18.075 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 325 1 18 11 3 24 2.159 9993.292 331.2 364.2 224.034 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 326 1 21 3 2 24 2.159 9993.292 267.7 294.4 181.114 2.159 0.000 0.000 0.481068 0.218598 0.187965 1.000000 - 327 1 6 20 4 24 2.169 10015.376 236.4 0.0 262.268 2.169 0.000 0.000 0.482131 0.218096 0.186372 1.000000 - 328 1 14 16 0 12 2.169 10015.376 127.0 0.0 140.836 2.169 0.000 0.000 0.482131 0.218096 0.186372 1.000000 - 329 1 16 14 0 12 2.169 10015.376 7.4 0.0 8.218 2.169 0.000 0.000 0.482131 0.218096 0.186372 1.000000 - 330 1 18 8 8 24 2.169 10015.376 261.5 0.0 290.055 2.169 0.000 0.000 0.482131 0.218096 0.186372 1.000000 - 331 1 20 6 4 24 2.169 10015.376 121.6 0.0 134.894 2.169 0.000 0.000 0.482131 0.218096 0.186372 1.000000 - 332 1 3 21 0 12 2.178 10037.607 68.3 34.8 53.524 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 333 1 7 20 1 24 2.178 10037.607 619.8 315.2 485.450 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 334 1 8 19 5 24 2.178 10037.607 267.7 136.1 209.658 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 335 1 12 15 9 24 2.178 10037.607 107.3 54.5 84.008 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 336 1 13 16 5 24 2.178 10037.607 75.7 38.5 59.330 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 337 1 15 12 9 24 2.178 10037.607 23.3 11.9 18.253 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 338 1 15 15 0 12 2.178 10037.607 295.0 150.0 231.069 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 339 1 16 13 5 24 2.178 10037.607 125.2 63.7 98.104 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 340 1 19 8 5 24 2.178 10037.607 133.8 68.0 104.812 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 341 1 20 5 5 24 2.178 10037.607 45.1 22.9 35.338 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 342 1 20 7 1 24 2.178 10037.607 63.3 32.2 49.587 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 343 1 21 3 0 12 2.178 10037.607 70.4 35.8 55.162 2.178 0.000 0.000 0.483202 0.217592 0.184785 1.000000 - 344 1 2 21 1 24 2.198 10082.520 58.6 55.1 21.020 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 345 1 7 19 6 24 2.198 10082.520 449.2 422.5 161.175 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 346 1 9 19 2 24 2.198 10082.520 50.1 47.1 17.969 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 347 1 11 15 10 24 2.198 10082.520 330.0 310.3 118.385 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 348 1 11 17 6 24 2.198 10082.520 1594.5 1499.5 572.090 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 349 1 11 18 1 24 2.198 10082.520 88.1 82.9 31.614 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 350 1 13 14 9 24 2.198 10082.520 197.0 185.3 70.686 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 351 1 14 13 9 24 2.198 10082.520 171.5 161.3 61.529 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 352 1 14 15 5 24 2.198 10082.520 53.8 50.6 19.294 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 353 1 15 11 10 24 2.198 10082.520 336.0 316.0 120.554 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 354 1 15 14 5 24 2.198 10082.520 588.8 553.7 211.246 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 355 1 17 11 6 24 2.198 10082.520 171.1 160.9 61.383 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 356 1 18 11 1 24 2.198 10082.520 75.9 71.4 27.241 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 357 1 19 7 6 24 2.198 10082.520 555.6 522.5 199.335 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 358 1 19 9 2 24 2.198 10082.520 904.4 850.5 324.498 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 359 1 21 2 1 24 2.198 10082.520 0.5 0.5 0.196 2.198 0.000 0.000 0.485364 0.216581 0.181634 1.000000 - 360 1 1 21 0 12 2.218 10128.039 175.3 134.9 272.033 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 + 301 1 18 10 6 24 2.131 9927.904 2.0 26.2 31.591 2.131 0.000 0.000 0.477921 0.220097 0.192788 1.000000 + 302 1 4 21 1 24 2.140 9949.557 89.3 68.0 59.902 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 303 1 7 20 3 24 2.140 9949.557 53.8 41.0 36.084 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 304 1 9 19 4 24 2.140 9949.557 226.4 172.4 151.924 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 305 1 11 16 9 24 2.140 9949.557 5.2 3.9 3.477 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 306 1 12 17 5 24 2.140 9949.557 0.1 0.1 0.099 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 307 1 13 15 8 24 2.140 9949.557 79.2 60.3 53.147 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 308 1 13 17 0 12 2.140 9949.557 20.0 15.2 13.403 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 309 1 15 13 8 24 2.140 9949.557 75.6 57.6 50.718 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 310 1 16 11 9 24 2.140 9949.557 11.4 8.7 7.634 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 311 1 17 12 5 24 2.140 9949.557 183.5 139.7 123.132 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 312 1 17 13 0 12 2.140 9949.557 153.8 117.2 103.233 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 313 1 19 9 4 24 2.140 9949.557 164.9 125.6 110.675 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 314 1 20 7 3 24 2.140 9949.557 220.4 167.9 147.952 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 315 1 21 4 1 24 2.140 9949.557 852.8 649.6 572.352 2.140 0.000 0.000 0.478963 0.219598 0.191173 1.000000 + 316 1 14 14 8 24 2.150 9971.353 36.8 92.4 36.597 2.150 0.000 0.000 0.480012 0.219097 0.189566 1.000000 + 317 1 14 16 2 24 2.150 9971.353 874.1 2196.9 870.241 2.150 0.000 0.000 0.480012 0.219097 0.189566 1.000000 + 318 1 16 10 10 24 2.150 9971.353 36.7 92.3 36.560 2.150 0.000 0.000 0.480012 0.219097 0.189566 1.000000 + 319 1 16 14 2 24 2.150 9971.353 96.2 241.7 95.744 2.150 0.000 0.000 0.480012 0.219097 0.189566 1.000000 + 320 1 3 21 2 24 2.159 9993.292 628.8 691.4 425.168 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 321 1 9 18 7 24 2.159 9993.292 417.8 459.4 282.505 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 322 1 11 18 3 24 2.159 9993.292 252.4 277.5 170.646 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 323 1 15 15 2 24 2.159 9993.292 1.6 1.7 1.059 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 324 1 18 9 7 24 2.159 9993.292 26.7 29.4 18.087 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 325 1 18 11 3 24 2.159 9993.292 331.3 364.3 224.033 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 326 1 21 3 2 24 2.159 9993.292 267.9 294.6 181.154 2.159 0.000 0.000 0.481068 0.218596 0.187965 1.000000 + 327 1 6 20 4 24 2.169 10015.376 236.5 0.0 262.268 2.169 0.000 0.000 0.482131 0.218094 0.186372 1.000000 + 328 1 14 16 0 12 2.169 10015.376 127.0 0.0 140.862 2.169 0.000 0.000 0.482131 0.218094 0.186372 1.000000 + 329 1 16 14 0 12 2.169 10015.376 7.4 0.0 8.231 2.169 0.000 0.000 0.482131 0.218094 0.186372 1.000000 + 330 1 18 8 8 24 2.169 10015.376 261.7 0.0 290.142 2.169 0.000 0.000 0.482131 0.218094 0.186372 1.000000 + 331 1 20 6 4 24 2.169 10015.376 121.7 0.0 134.980 2.169 0.000 0.000 0.482131 0.218094 0.186372 1.000000 + 332 1 3 21 0 12 2.178 10037.607 68.4 34.8 53.542 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 333 1 7 20 1 24 2.178 10037.607 620.2 315.6 485.638 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 334 1 8 19 5 24 2.178 10037.607 267.8 136.3 209.650 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 335 1 12 15 9 24 2.178 10037.607 107.3 54.6 84.031 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 336 1 13 16 5 24 2.178 10037.607 75.8 38.6 59.327 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 337 1 15 12 9 24 2.178 10037.607 23.3 11.9 18.252 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 338 1 15 15 0 12 2.178 10037.607 295.2 150.2 231.112 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 339 1 16 13 5 24 2.178 10037.607 125.3 63.8 98.093 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 340 1 19 8 5 24 2.178 10037.607 134.0 68.2 104.908 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 341 1 20 5 5 24 2.178 10037.607 45.1 23.0 35.336 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 342 1 20 7 1 24 2.178 10037.607 63.4 32.2 49.615 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 343 1 21 3 0 12 2.178 10037.607 70.5 35.9 55.175 2.178 0.000 0.000 0.483202 0.217590 0.184785 1.000000 + 344 1 2 21 1 24 2.198 10082.520 58.6 55.1 21.018 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 345 1 7 19 6 24 2.198 10082.520 449.6 422.7 161.223 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 346 1 9 19 2 24 2.198 10082.520 50.1 47.1 17.971 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 347 1 11 15 10 24 2.198 10082.520 330.1 310.4 118.388 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 348 1 11 17 6 24 2.198 10082.520 1595.7 1500.3 572.246 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 349 1 11 18 1 24 2.198 10082.520 88.3 83.0 31.652 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 350 1 13 14 9 24 2.198 10082.520 197.2 185.4 70.707 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 351 1 14 13 9 24 2.198 10082.520 171.6 161.4 61.548 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 352 1 14 15 5 24 2.198 10082.520 53.8 50.6 19.296 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 353 1 15 11 10 24 2.198 10082.520 336.3 316.2 120.594 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 354 1 15 14 5 24 2.198 10082.520 589.2 554.0 211.311 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 355 1 17 11 6 24 2.198 10082.520 171.2 161.0 61.412 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 356 1 18 11 1 24 2.198 10082.520 75.9 71.4 27.227 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 357 1 19 7 6 24 2.198 10082.520 556.0 522.7 199.382 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 358 1 19 9 2 24 2.198 10082.520 905.2 851.1 324.626 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 359 1 21 2 1 24 2.198 10082.520 0.5 0.5 0.196 2.198 0.000 0.000 0.485364 0.216579 0.181634 1.000000 + 360 1 1 21 0 12 2.218 10128.039 175.4 135.1 272.085 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 361 1 9 19 0 12 2.218 10128.039 26.8 20.6 41.534 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 - 362 1 12 17 3 24 2.218 10128.039 312.4 240.4 484.776 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 - 363 1 17 12 3 24 2.218 10128.039 14.2 10.9 21.973 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 - 364 1 19 9 0 12 2.218 10128.039 196.7 151.4 305.274 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 - 365 1 21 1 0 12 2.218 10128.039 58.9 45.3 91.399 2.218 0.000 0.000 0.487555 0.215566 0.178510 1.000000 - 366 1 6 20 2 24 2.228 10151.030 331.2 321.6 198.800 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 367 1 10 18 4 24 2.228 10151.030 45.1 43.8 27.068 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 368 1 12 14 10 24 2.228 10151.030 244.1 237.1 146.544 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 369 1 14 12 10 24 2.228 10151.030 81.2 78.9 48.743 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 370 1 18 10 4 24 2.228 10151.030 669.6 650.3 401.931 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 371 1 20 6 2 24 2.228 10151.030 594.8 577.6 357.015 2.228 0.000 0.000 0.488662 0.215057 0.176959 1.000000 - 372 1 10 17 7 24 2.238 10174.181 148.1 145.2 104.774 2.238 0.000 0.000 0.489776 0.214547 0.175414 1.000000 - 373 1 13 13 10 24 2.238 10174.181 155.3 152.3 109.883 2.238 0.000 0.000 0.489776 0.214547 0.175414 1.000000 - 374 1 14 11 11 24 2.238 10174.181 363.2 356.1 256.969 2.238 0.000 0.000 0.489776 0.214547 0.175414 1.000000 - 375 1 17 10 7 24 2.238 10174.181 1006.7 987.2 712.304 2.238 0.000 0.000 0.489776 0.214547 0.175414 1.000000 - 376 1 6 20 0 12 2.248 10197.489 0.1 0.3 0.088 2.248 0.000 0.000 0.490898 0.214035 0.173877 1.000000 - 377 1 12 16 6 24 2.248 10197.489 786.6 1892.6 666.555 2.248 0.000 0.000 0.490898 0.214035 0.173877 1.000000 - 378 1 16 12 6 24 2.248 10197.489 200.5 482.5 169.939 2.248 0.000 0.000 0.490898 0.214035 0.173877 1.000000 - 379 1 20 6 0 12 2.248 10197.489 228.0 548.6 193.233 2.248 0.000 0.000 0.490898 0.214035 0.173877 1.000000 - 380 1 5 20 3 24 2.259 10220.958 412.0 599.0 177.308 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 381 1 8 19 3 24 2.259 10220.958 259.4 377.1 111.630 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 382 1 9 17 8 24 2.259 10220.958 48.7 70.8 20.962 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 383 1 12 13 11 24 2.259 10220.958 57.1 83.0 24.563 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 384 1 12 17 1 24 2.259 10220.958 472.2 686.5 203.215 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 385 1 13 12 11 24 2.259 10220.958 388.0 564.0 166.968 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 386 1 13 16 3 24 2.259 10220.958 323.7 470.6 139.319 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 387 1 16 13 3 24 2.259 10220.958 759.6 1104.3 326.894 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 388 1 17 9 8 24 2.259 10220.958 149.0 216.7 64.141 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 389 1 17 12 1 24 2.259 10220.958 362.1 526.3 155.811 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 390 1 19 8 3 24 2.259 10220.958 2.0 2.9 0.850 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 391 1 20 5 3 24 2.259 10220.958 175.4 255.0 75.481 2.259 0.000 0.000 0.492028 0.213522 0.172347 1.000000 - 392 1 12 12 12 8 2.269 10244.591 420.3 485.3 380.427 2.269 0.000 0.000 0.493166 0.213008 0.170824 1.000000 - 393 1 20 4 4 24 2.269 10244.591 626.8 723.7 567.259 2.269 0.000 0.000 0.493166 0.213008 0.170824 1.000000 - 394 1 9 18 5 24 2.280 10268.389 49.6 23.6 26.277 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 395 1 13 15 6 24 2.280 10268.389 689.5 327.5 365.262 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 396 1 14 15 3 24 2.280 10268.389 466.2 221.5 246.980 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 397 1 15 13 6 24 2.280 10268.389 101.8 48.4 53.950 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 398 1 15 14 3 24 2.280 10268.389 115.0 54.6 60.906 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 399 1 18 9 5 24 2.280 10268.389 1054.7 501.0 558.718 2.280 0.000 0.000 0.494311 0.212493 0.169308 1.000000 - 400 1 10 18 2 24 2.290 10292.351 193.4 369.5 468.478 2.290 0.000 0.000 0.495465 0.211977 0.167799 1.000000 - 401 1 14 14 6 24 2.290 10292.351 46.5 88.9 112.710 2.290 0.000 0.000 0.495465 0.211977 0.167799 1.000000 - 402 1 18 10 2 24 2.290 10292.351 52.5 100.2 127.109 2.290 0.000 0.000 0.495465 0.211977 0.167799 1.000000 - 403 1 5 20 1 24 2.301 10316.484 578.5 809.9 296.111 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 404 1 7 19 4 24 2.301 10316.484 44.6 62.4 22.815 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 405 1 8 19 1 24 2.301 10316.484 373.9 523.4 191.359 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 406 1 11 16 7 24 2.301 10316.484 24.6 34.4 12.579 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 407 1 11 17 4 24 2.301 10316.484 93.4 130.8 47.810 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 408 1 13 16 1 24 2.301 10316.484 273.1 382.3 139.767 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 409 1 16 11 7 24 2.301 10316.484 256.2 358.7 131.146 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 410 1 16 13 1 24 2.301 10316.484 583.4 816.7 298.617 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 411 1 17 11 4 24 2.301 10316.484 64.2 89.8 32.837 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 412 1 19 7 4 24 2.301 10316.484 88.6 124.1 45.360 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 413 1 19 8 1 24 2.301 10316.484 155.4 217.6 79.563 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 414 1 20 5 1 24 2.301 10316.484 265.9 372.3 136.119 2.301 0.000 0.000 0.496627 0.211459 0.166297 1.000000 - 415 1 8 18 6 24 2.312 10340.785 103.1 284.8 189.692 2.312 0.000 0.000 0.497796 0.210941 0.164802 1.000000 - 416 1 10 18 0 12 2.312 10340.785 287.5 794.2 529.012 2.312 0.000 0.000 0.497796 0.210941 0.164802 1.000000 - 417 1 18 8 6 24 2.312 10340.785 60.8 167.9 111.823 2.312 0.000 0.000 0.497796 0.210941 0.164802 1.000000 - 418 1 18 10 0 12 2.312 10340.785 85.9 237.2 157.999 2.312 0.000 0.000 0.497796 0.210941 0.164802 1.000000 - 419 1 6 19 5 24 2.323 10365.262 56.0 187.5 126.689 2.323 0.000 0.000 0.498975 0.210421 0.163314 1.000000 - 420 1 14 15 1 24 2.323 10365.262 36.4 122.0 82.446 2.323 0.000 0.000 0.498975 0.210421 0.163314 1.000000 + 361 1 9 19 0 12 2.218 10128.039 26.8 20.6 41.566 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 + 362 1 12 17 3 24 2.218 10128.039 312.6 240.7 484.944 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 + 363 1 17 12 3 24 2.218 10128.039 14.2 10.9 22.010 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 + 364 1 19 9 0 12 2.218 10128.039 196.8 151.6 305.347 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 + 365 1 21 1 0 12 2.218 10128.039 58.9 45.4 91.379 2.218 0.000 0.000 0.487555 0.215564 0.178510 1.000000 + 366 1 6 20 2 24 2.228 10151.030 331.4 321.9 198.864 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 367 1 10 18 4 24 2.228 10151.030 45.1 43.8 27.056 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 368 1 12 14 10 24 2.228 10151.030 244.2 237.2 146.545 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 369 1 14 12 10 24 2.228 10151.030 81.2 78.9 48.740 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 370 1 18 10 4 24 2.228 10151.030 670.0 650.7 402.034 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 371 1 20 6 2 24 2.228 10151.030 595.2 578.1 357.139 2.228 0.000 0.000 0.488662 0.215055 0.176959 1.000000 + 372 1 10 17 7 24 2.238 10174.181 148.2 145.3 104.796 2.238 0.000 0.000 0.489776 0.214545 0.175414 1.000000 + 373 1 13 13 10 24 2.238 10174.181 155.4 152.4 109.938 2.238 0.000 0.000 0.489776 0.214545 0.175414 1.000000 + 374 1 14 11 11 24 2.238 10174.181 363.4 356.3 257.001 2.238 0.000 0.000 0.489776 0.214545 0.175414 1.000000 + 375 1 17 10 7 24 2.238 10174.181 1007.4 987.9 712.520 2.238 0.000 0.000 0.489776 0.214545 0.175414 1.000000 + 376 1 6 20 0 12 2.248 10197.489 0.1 0.3 0.088 2.248 0.000 0.000 0.490898 0.214033 0.173877 1.000000 + 377 1 12 16 6 24 2.248 10197.489 787.1 1893.4 666.720 2.248 0.000 0.000 0.490898 0.214033 0.173877 1.000000 + 378 1 16 12 6 24 2.248 10197.489 200.7 482.7 169.977 2.248 0.000 0.000 0.490898 0.214033 0.173877 1.000000 + 379 1 20 6 0 12 2.248 10197.489 228.2 548.9 193.296 2.248 0.000 0.000 0.490898 0.214033 0.173877 1.000000 + 380 1 5 20 3 24 2.259 10220.958 412.3 599.2 177.352 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 381 1 8 19 3 24 2.259 10220.958 259.6 377.3 111.670 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 382 1 9 17 8 24 2.259 10220.958 48.7 70.8 20.964 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 383 1 12 13 11 24 2.259 10220.958 57.1 83.0 24.560 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 384 1 12 17 1 24 2.259 10220.958 472.5 686.7 203.235 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 385 1 13 12 11 24 2.259 10220.958 388.3 564.3 167.019 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 386 1 13 16 3 24 2.259 10220.958 323.9 470.8 139.348 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 387 1 16 13 3 24 2.259 10220.958 760.1 1104.7 326.957 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 388 1 17 9 8 24 2.259 10220.958 149.2 216.8 64.171 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 389 1 17 12 1 24 2.259 10220.958 362.3 526.6 155.855 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 390 1 19 8 3 24 2.259 10220.958 2.0 2.9 0.852 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 391 1 20 5 3 24 2.259 10220.958 175.5 255.0 75.480 2.259 0.000 0.000 0.492028 0.213520 0.172347 1.000000 + 392 1 12 12 12 8 2.269 10244.591 420.6 485.6 380.510 2.269 0.000 0.000 0.493166 0.213006 0.170824 1.000000 + 393 1 20 4 4 24 2.269 10244.591 627.2 724.2 567.448 2.269 0.000 0.000 0.493166 0.213006 0.170824 1.000000 + 394 1 9 18 5 24 2.280 10268.389 49.6 23.6 26.288 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 395 1 13 15 6 24 2.280 10268.389 689.8 327.8 365.280 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 396 1 14 15 3 24 2.280 10268.389 466.5 221.7 247.018 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 397 1 15 13 6 24 2.280 10268.389 102.0 48.4 53.988 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 398 1 15 14 3 24 2.280 10268.389 115.0 54.7 60.920 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 399 1 18 9 5 24 2.280 10268.389 1055.4 501.5 558.872 2.280 0.000 0.000 0.494311 0.212491 0.169308 1.000000 + 400 1 10 18 2 24 2.290 10292.351 193.6 369.9 468.665 2.290 0.000 0.000 0.495465 0.211975 0.167799 1.000000 + 401 1 14 14 6 24 2.290 10292.351 46.5 88.9 112.663 2.290 0.000 0.000 0.495465 0.211975 0.167799 1.000000 + 402 1 18 10 2 24 2.290 10292.351 52.5 100.4 127.229 2.290 0.000 0.000 0.495465 0.211975 0.167799 1.000000 + 403 1 5 20 1 24 2.301 10316.484 578.9 810.3 296.205 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 404 1 7 19 4 24 2.301 10316.484 44.6 62.4 22.820 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 405 1 8 19 1 24 2.301 10316.484 374.1 523.6 191.384 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 406 1 11 16 7 24 2.301 10316.484 24.6 34.4 12.584 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 407 1 11 17 4 24 2.301 10316.484 93.5 130.8 47.814 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 408 1 13 16 1 24 2.301 10316.484 273.3 382.5 139.812 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 409 1 16 11 7 24 2.301 10316.484 256.3 358.8 131.134 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 410 1 16 13 1 24 2.301 10316.484 583.8 817.2 298.707 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 411 1 17 11 4 24 2.301 10316.484 64.3 89.9 32.875 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 412 1 19 7 4 24 2.301 10316.484 88.7 124.1 45.379 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 413 1 19 8 1 24 2.301 10316.484 155.5 217.7 79.566 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 414 1 20 5 1 24 2.301 10316.484 266.2 372.6 136.181 2.301 0.000 0.000 0.496627 0.211457 0.166297 1.000000 + 415 1 8 18 6 24 2.312 10340.785 103.2 285.0 189.743 2.312 0.000 0.000 0.497796 0.210939 0.164802 1.000000 + 416 1 10 18 0 12 2.312 10340.785 287.6 794.6 529.095 2.312 0.000 0.000 0.497796 0.210939 0.164802 1.000000 + 417 1 18 8 6 24 2.312 10340.785 60.8 168.0 111.893 2.312 0.000 0.000 0.497796 0.210939 0.164802 1.000000 + 418 1 18 10 0 12 2.312 10340.785 85.9 237.3 157.972 2.312 0.000 0.000 0.497796 0.210939 0.164802 1.000000 + 419 1 6 19 5 24 2.323 10365.262 56.0 187.7 126.717 2.323 0.000 0.000 0.498975 0.210419 0.163314 1.000000 + 420 1 14 15 1 24 2.323 10365.262 36.5 122.2 82.513 2.323 0.000 0.000 0.498975 0.210419 0.163314 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 421 1 15 14 1 24 2.323 10365.262 270.7 906.7 612.479 2.323 0.000 0.000 0.498975 0.210421 0.163314 1.000000 - 422 1 18 7 7 24 2.323 10365.262 85.0 284.8 192.409 2.323 0.000 0.000 0.498975 0.210421 0.163314 1.000000 - 423 1 19 6 5 24 2.323 10365.262 42.5 142.3 96.111 2.323 0.000 0.000 0.498975 0.210421 0.163314 1.000000 - 424 1 4 20 2 24 2.334 10389.911 681.3 688.0 752.115 2.334 0.000 0.000 0.500161 0.209899 0.161833 1.000000 - 425 1 10 16 8 24 2.334 10389.911 202.8 204.8 223.902 2.334 0.000 0.000 0.500161 0.209899 0.161833 1.000000 - 426 1 16 10 8 24 2.334 10389.911 69.9 70.6 77.214 2.334 0.000 0.000 0.500161 0.209899 0.161833 1.000000 - 427 1 20 4 2 24 2.334 10389.911 58.5 59.1 64.576 2.334 0.000 0.000 0.500161 0.209899 0.161833 1.000000 - 428 1 12 15 7 24 2.345 10414.737 72.7 110.0 66.247 2.345 0.000 0.000 0.501356 0.209377 0.160359 1.000000 - 429 1 15 12 7 24 2.345 10414.737 113.6 172.0 103.552 2.345 0.000 0.000 0.501356 0.209377 0.160359 1.000000 - 430 1 16 9 9 24 2.345 10414.737 21.1 31.9 19.191 2.345 0.000 0.000 0.501356 0.209377 0.160359 1.000000 - 431 1 20 3 3 24 2.345 10414.737 1058.0 1601.7 964.214 2.345 0.000 0.000 0.501356 0.209377 0.160359 1.000000 - 432 1 4 20 0 12 2.356 10439.743 44.2 21.8 25.788 2.356 0.000 0.000 0.502560 0.208853 0.158892 1.000000 - 433 1 12 16 4 24 2.356 10439.743 915.7 451.3 534.196 2.356 0.000 0.000 0.502560 0.208853 0.158892 1.000000 - 434 1 16 12 4 24 2.356 10439.743 851.9 419.9 497.001 2.356 0.000 0.000 0.502560 0.208853 0.158892 1.000000 - 435 1 20 4 0 12 2.356 10439.743 206.2 101.6 120.310 2.356 0.000 0.000 0.502560 0.208853 0.158892 1.000000 - 436 1 7 19 2 24 2.368 10464.930 161.9 98.5 69.927 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 437 1 9 18 3 24 2.368 10464.930 213.5 129.9 92.203 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 438 1 10 17 5 24 2.368 10464.930 80.1 48.8 34.610 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 439 1 11 17 2 24 2.368 10464.930 317.0 192.9 136.908 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 440 1 13 14 7 24 2.368 10464.930 1351.9 822.8 583.792 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 441 1 14 13 7 24 2.368 10464.930 152.1 92.6 65.687 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 442 1 17 10 5 24 2.368 10464.930 729.6 444.1 315.083 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 443 1 17 11 2 24 2.368 10464.930 103.3 62.9 44.600 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 444 1 18 9 3 24 2.368 10464.930 49.8 30.3 21.491 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 445 1 19 7 2 24 2.368 10464.930 477.8 290.8 206.349 2.368 0.000 0.000 0.503773 0.208328 0.157432 1.000000 - 446 1 3 20 1 24 2.391 10515.854 371.0 452.2 163.355 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 447 1 7 19 0 12 2.391 10515.854 146.2 178.2 64.372 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 448 1 11 15 8 24 2.391 10515.854 511.6 623.6 225.252 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 449 1 11 17 0 12 2.391 10515.854 56.8 69.2 24.999 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 450 1 13 15 4 24 2.391 10515.854 165.9 202.2 73.038 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 451 1 15 11 8 24 2.391 10515.854 781.8 953.0 344.245 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 452 1 15 13 4 24 2.391 10515.854 857.9 1045.7 377.758 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 453 1 17 11 0 12 2.391 10515.854 1.3 1.6 0.589 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 454 1 19 7 0 12 2.391 10515.854 18.9 23.0 8.301 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 455 1 20 3 1 24 2.391 10515.854 699.4 852.5 307.966 2.391 0.000 0.000 0.506224 0.207274 0.154534 1.000000 - 456 1 14 14 4 24 2.402 10541.596 785.4 1997.2 747.805 2.402 0.000 0.000 0.507463 0.206746 0.153095 1.000000 - 457 1 20 2 2 24 2.402 10541.596 302.2 768.5 287.726 2.402 0.000 0.000 0.507463 0.206746 0.153095 1.000000 - 458 1 6 19 3 24 2.414 10567.529 118.0 123.2 38.274 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 459 1 9 17 6 24 2.414 10567.529 226.9 237.0 73.592 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 460 1 9 18 1 24 2.414 10567.529 566.1 591.2 183.582 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 461 1 10 15 9 24 2.414 10567.529 944.7 986.5 306.357 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 462 1 15 10 9 24 2.414 10567.529 496.8 518.8 161.112 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 463 1 17 9 6 24 2.414 10567.529 1018.1 1063.2 330.162 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 464 1 18 9 1 24 2.414 10567.529 105.4 110.0 34.167 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 465 1 19 6 3 24 2.414 10567.529 1223.9 1278.1 396.919 2.414 0.000 0.000 0.508712 0.206215 0.151663 1.000000 - 466 1 2 20 0 12 2.426 10593.655 74.7 122.0 45.798 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 467 1 8 18 4 24 2.426 10593.655 115.4 188.6 70.782 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 468 1 12 14 8 24 2.426 10593.655 102.5 167.5 62.878 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 469 1 12 16 2 24 2.426 10593.655 361.5 590.7 221.663 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 470 1 14 12 8 24 2.426 10593.655 341.0 557.3 209.143 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 471 1 16 12 2 24 2.426 10593.655 371.9 607.8 228.086 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 472 1 18 8 4 24 2.426 10593.655 461.9 754.9 283.287 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 473 1 20 2 0 12 2.426 10593.655 39.6 64.6 24.258 2.426 0.000 0.000 0.509969 0.205684 0.150239 1.000000 - 474 1 5 19 4 24 2.438 10619.974 357.5 854.0 259.874 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 475 1 8 17 7 24 2.438 10619.974 120.4 287.8 87.563 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 476 1 11 16 5 24 2.438 10619.974 183.4 438.2 133.335 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 477 1 13 13 8 24 2.438 10619.974 88.4 211.2 64.268 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 478 1 16 11 5 24 2.438 10619.974 640.4 1529.9 465.541 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 479 1 17 8 7 24 2.438 10619.974 24.9 59.5 18.103 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 480 1 19 5 4 24 2.438 10619.974 212.6 507.8 154.529 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 + 421 1 15 14 1 24 2.323 10365.262 271.0 907.4 612.710 2.323 0.000 0.000 0.498975 0.210419 0.163314 1.000000 + 422 1 18 7 7 24 2.323 10365.262 85.1 284.9 192.386 2.323 0.000 0.000 0.498975 0.210419 0.163314 1.000000 + 423 1 19 6 5 24 2.323 10365.262 42.5 142.4 96.151 2.323 0.000 0.000 0.498975 0.210419 0.163314 1.000000 + 424 1 4 20 2 24 2.334 10389.911 681.8 688.5 752.245 2.334 0.000 0.000 0.500161 0.209897 0.161833 1.000000 + 425 1 10 16 8 24 2.334 10389.911 203.0 205.0 223.977 2.334 0.000 0.000 0.500161 0.209897 0.161833 1.000000 + 426 1 16 10 8 24 2.334 10389.911 70.0 70.7 77.275 2.334 0.000 0.000 0.500161 0.209897 0.161833 1.000000 + 427 1 20 4 2 24 2.334 10389.911 58.6 59.1 64.605 2.334 0.000 0.000 0.500161 0.209897 0.161833 1.000000 + 428 1 12 15 7 24 2.345 10414.737 72.7 110.1 66.268 2.345 0.000 0.000 0.501356 0.209375 0.160359 1.000000 + 429 1 15 12 7 24 2.345 10414.737 113.7 172.1 103.569 2.345 0.000 0.000 0.501356 0.209375 0.160359 1.000000 + 430 1 16 9 9 24 2.345 10414.737 21.1 31.9 19.192 2.345 0.000 0.000 0.501356 0.209375 0.160359 1.000000 + 431 1 20 3 3 24 2.345 10414.737 1058.6 1602.7 964.406 2.345 0.000 0.000 0.501356 0.209375 0.160359 1.000000 + 432 1 4 20 0 12 2.356 10439.743 44.3 21.8 25.816 2.356 0.000 0.000 0.502560 0.208851 0.158892 1.000000 + 433 1 12 16 4 24 2.356 10439.743 916.3 451.7 534.313 2.356 0.000 0.000 0.502560 0.208851 0.158892 1.000000 + 434 1 16 12 4 24 2.356 10439.743 852.5 420.3 497.111 2.356 0.000 0.000 0.502560 0.208851 0.158892 1.000000 + 435 1 20 4 0 12 2.356 10439.743 206.4 101.8 120.361 2.356 0.000 0.000 0.502560 0.208851 0.158892 1.000000 + 436 1 7 19 2 24 2.368 10464.930 162.0 98.6 69.942 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 437 1 9 18 3 24 2.368 10464.930 213.7 130.0 92.230 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 438 1 10 17 5 24 2.368 10464.930 80.2 48.8 34.618 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 439 1 11 17 2 24 2.368 10464.930 317.2 193.1 136.937 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 440 1 13 14 7 24 2.368 10464.930 1352.9 823.4 584.008 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 441 1 14 13 7 24 2.368 10464.930 152.2 92.6 65.707 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 442 1 17 10 5 24 2.368 10464.930 730.1 444.4 315.171 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 443 1 17 11 2 24 2.368 10464.930 103.4 62.9 44.619 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 444 1 18 9 3 24 2.368 10464.930 49.8 30.3 21.496 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 445 1 19 7 2 24 2.368 10464.930 478.1 291.0 206.372 2.368 0.000 0.000 0.503773 0.208326 0.157432 1.000000 + 446 1 3 20 1 24 2.391 10515.854 371.2 452.4 163.380 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 447 1 7 19 0 12 2.391 10515.854 146.3 178.3 64.394 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 448 1 11 15 8 24 2.391 10515.854 511.8 623.8 225.280 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 449 1 11 17 0 12 2.391 10515.854 56.8 69.2 25.008 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 450 1 13 15 4 24 2.391 10515.854 166.1 202.4 73.090 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 451 1 15 11 8 24 2.391 10515.854 782.3 953.5 344.323 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 452 1 15 13 4 24 2.391 10515.854 858.4 1046.3 377.855 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 453 1 17 11 0 12 2.391 10515.854 1.3 1.6 0.594 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 454 1 19 7 0 12 2.391 10515.854 18.9 23.0 8.308 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 455 1 20 3 1 24 2.391 10515.854 699.7 852.8 307.975 2.391 0.000 0.000 0.506224 0.207272 0.154534 1.000000 + 456 1 14 14 4 24 2.402 10541.596 786.0 1998.0 747.936 2.402 0.000 0.000 0.507463 0.206744 0.153095 1.000000 + 457 1 20 2 2 24 2.402 10541.596 302.5 769.1 287.892 2.402 0.000 0.000 0.507463 0.206744 0.153095 1.000000 + 458 1 6 19 3 24 2.414 10567.529 118.1 123.3 38.285 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 459 1 9 17 6 24 2.414 10567.529 227.1 237.1 73.617 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 460 1 9 18 1 24 2.414 10567.529 566.4 591.4 183.627 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 461 1 10 15 9 24 2.414 10567.529 945.2 987.0 306.447 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 462 1 15 10 9 24 2.414 10567.529 497.2 519.2 161.202 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 463 1 17 9 6 24 2.414 10567.529 1018.5 1063.5 330.226 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 464 1 18 9 1 24 2.414 10567.529 105.4 110.1 34.180 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 465 1 19 6 3 24 2.414 10567.529 1224.4 1278.5 396.966 2.414 0.000 0.000 0.508712 0.206213 0.151663 1.000000 + 466 1 2 20 0 12 2.426 10593.655 74.7 122.1 45.804 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 467 1 8 18 4 24 2.426 10593.655 115.6 188.8 70.859 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 468 1 12 14 8 24 2.426 10593.655 102.6 167.6 62.897 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 469 1 12 16 2 24 2.426 10593.655 361.6 590.9 221.707 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 470 1 14 12 8 24 2.426 10593.655 341.2 557.6 209.203 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 471 1 16 12 2 24 2.426 10593.655 372.0 607.9 228.077 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 472 1 18 8 4 24 2.426 10593.655 462.3 755.3 283.412 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 473 1 20 2 0 12 2.426 10593.655 39.6 64.7 24.278 2.426 0.000 0.000 0.509969 0.205682 0.150239 1.000000 + 474 1 5 19 4 24 2.438 10619.974 357.7 854.4 259.953 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 475 1 8 17 7 24 2.438 10619.974 120.5 287.9 87.580 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 476 1 11 16 5 24 2.438 10619.974 183.5 438.3 133.338 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 477 1 13 13 8 24 2.438 10619.974 88.5 211.4 64.320 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 478 1 16 11 5 24 2.438 10619.974 640.9 1530.9 465.773 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 479 1 17 8 7 24 2.438 10619.974 24.9 59.5 18.112 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 480 1 19 5 4 24 2.438 10619.974 212.6 507.9 154.520 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 481 1 20 1 1 24 2.438 10619.974 262.8 627.8 191.029 2.438 0.000 0.000 0.511236 0.205151 0.148821 1.000000 - 482 1 12 16 0 12 2.451 10646.490 50.7 358.1 160.818 2.451 0.000 0.000 0.512513 0.204617 0.147410 1.000000 - 483 1 16 12 0 12 2.451 10646.490 71.9 508.1 228.177 2.451 0.000 0.000 0.512513 0.204617 0.147410 1.000000 - 484 1 20 0 0 6 2.451 10646.490 96.3 680.4 305.589 2.451 0.000 0.000 0.512513 0.204617 0.147410 1.000000 - 485 1 6 19 1 24 2.463 10673.206 322.3 449.7 149.781 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 486 1 7 18 5 24 2.463 10673.206 354.3 494.4 164.648 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 487 1 10 17 3 24 2.463 10673.206 114.1 159.2 53.009 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 488 1 11 14 9 24 2.463 10673.206 147.4 205.6 68.481 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 489 1 13 15 2 24 2.463 10673.206 3.8 5.3 1.760 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 490 1 14 11 9 24 2.463 10673.206 564.9 788.2 262.503 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 491 1 15 13 2 24 2.463 10673.206 336.8 469.9 156.494 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 492 1 17 10 3 24 2.463 10673.206 1076.6 1502.1 500.266 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 493 1 18 7 5 24 2.463 10673.206 75.3 105.1 35.008 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 494 1 19 6 1 24 2.463 10673.206 134.9 188.3 62.696 2.463 0.000 0.000 0.513799 0.204082 0.146007 1.000000 - 495 1 14 10 10 24 2.475 10700.126 210.3 292.5 143.075 2.475 0.000 0.000 0.515095 0.203545 0.144610 1.000000 - 496 1 14 14 2 24 2.475 10700.126 267.9 372.6 182.269 2.475 0.000 0.000 0.515095 0.203545 0.144610 1.000000 - 497 1 18 6 6 24 2.475 10700.126 1237.9 1721.7 842.155 2.475 0.000 0.000 0.515095 0.203545 0.144610 1.000000 - 498 1 12 13 9 24 2.488 10727.249 109.3 346.3 113.948 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 499 1 12 15 5 24 2.488 10727.249 10.5 33.1 10.901 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 500 1 13 12 9 24 2.488 10727.249 738.9 2340.6 770.149 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 501 1 13 15 0 12 2.488 10727.249 189.8 601.3 197.843 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 502 1 15 12 5 24 2.488 10727.249 57.4 181.9 59.868 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 503 1 15 13 0 12 2.488 10727.249 2.4 7.5 2.475 2.488 0.000 0.000 0.516400 0.203007 0.143221 1.000000 - 504 1 8 18 2 24 2.501 10754.579 780.7 1146.3 300.996 2.501 0.000 0.000 0.517716 0.202467 0.141839 1.000000 - 505 1 10 16 6 24 2.501 10754.579 1153.1 1693.3 444.607 2.501 0.000 0.000 0.517716 0.202467 0.141839 1.000000 - 506 1 14 14 0 12 2.501 10754.579 33.0 48.5 12.736 2.501 0.000 0.000 0.517716 0.202467 0.141839 1.000000 - 507 1 16 10 6 24 2.501 10754.579 893.2 1311.6 344.386 2.501 0.000 0.000 0.517716 0.202467 0.141839 1.000000 - 508 1 18 8 2 24 2.501 10754.579 921.6 1353.2 355.320 2.501 0.000 0.000 0.517716 0.202467 0.141839 1.000000 - 509 1 5 19 2 24 2.513 10782.120 66.6 139.7 29.793 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 510 1 10 17 1 24 2.513 10782.120 759.9 1593.3 339.720 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 511 1 11 13 10 24 2.513 10782.120 201.1 421.7 89.910 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 512 1 13 11 10 24 2.513 10782.120 246.0 515.7 109.954 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 513 1 13 14 5 24 2.513 10782.120 34.4 72.1 15.366 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 514 1 14 13 5 24 2.513 10782.120 920.9 1930.7 411.657 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 515 1 17 10 1 24 2.513 10782.120 197.7 414.4 88.358 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 516 1 19 5 2 24 2.513 10782.120 743.8 1559.4 332.492 2.513 0.000 0.000 0.519042 0.201927 0.140463 1.000000 - 517 1 8 18 0 12 2.526 10809.874 1829.9 4221.8 1072.519 2.526 0.000 0.000 0.520378 0.201384 0.139095 1.000000 - 518 1 12 12 10 24 2.526 10809.874 508.2 1172.4 297.836 2.526 0.000 0.000 0.520378 0.201384 0.139095 1.000000 - 519 1 18 8 0 12 2.526 10809.874 4.0 9.3 2.358 2.526 0.000 0.000 0.520378 0.201384 0.139095 1.000000 - 520 1 4 19 3 24 2.539 10837.842 54.5 149.3 47.531 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 521 1 5 19 0 12 2.539 10837.842 78.6 215.7 68.641 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 522 1 9 16 7 24 2.539 10837.842 70.4 193.2 61.481 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 523 1 9 17 4 24 2.539 10837.842 614.3 1685.0 536.248 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 524 1 11 16 3 24 2.539 10837.842 401.4 1101.0 350.398 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 525 1 12 11 11 24 2.539 10837.842 41.8 114.6 36.479 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 526 1 16 9 7 24 2.539 10837.842 94.2 258.3 82.217 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 527 1 16 11 3 24 2.539 10837.842 12.2 33.4 10.637 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 528 1 17 9 4 24 2.539 10837.842 205.0 562.3 178.953 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 529 1 19 4 3 24 2.539 10837.842 30.5 83.6 26.615 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 530 1 19 5 0 12 2.539 10837.842 88.8 243.5 77.505 2.539 0.000 0.000 0.521724 0.200841 0.137733 1.000000 - 531 1 16 8 8 24 2.553 10866.030 147.9 928.2 729.097 2.553 0.000 0.000 0.523081 0.200296 0.136379 1.000000 - 532 1 7 18 3 24 2.566 10894.438 963.5 4002.5 1289.454 2.566 0.000 0.000 0.524449 0.199749 0.135032 1.000000 - 533 1 11 15 6 24 2.566 10894.438 17.9 74.3 23.935 2.566 0.000 0.000 0.524449 0.199749 0.135032 1.000000 - 534 1 15 11 6 24 2.566 10894.438 13.8 57.2 18.416 2.566 0.000 0.000 0.524449 0.199749 0.135032 1.000000 - 535 1 18 7 3 24 2.566 10894.438 303.6 1261.1 406.285 2.566 0.000 0.000 0.524449 0.199749 0.135032 1.000000 - 536 1 4 19 1 24 2.593 10951.928 755.2 763.3 286.582 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 537 1 8 17 5 24 2.593 10951.928 836.9 846.0 317.612 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 538 1 11 16 1 24 2.593 10951.928 202.0 204.2 76.662 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 539 1 12 15 3 24 2.593 10951.928 84.5 85.4 32.064 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 540 1 15 12 3 24 2.593 10951.928 428.1 432.7 162.451 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 + 481 1 20 1 1 24 2.438 10619.974 262.9 627.9 191.027 2.438 0.000 0.000 0.511236 0.205149 0.148821 1.000000 + 482 1 12 16 0 12 2.451 10646.490 50.7 358.2 160.837 2.451 0.000 0.000 0.512513 0.204615 0.147410 1.000000 + 483 1 16 12 0 12 2.451 10646.490 71.9 508.2 228.193 2.451 0.000 0.000 0.512513 0.204615 0.147410 1.000000 + 484 1 20 0 0 6 2.451 10646.490 96.4 680.8 305.702 2.451 0.000 0.000 0.512513 0.204615 0.147410 1.000000 + 485 1 6 19 1 24 2.463 10673.206 322.6 450.0 149.838 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 486 1 7 18 5 24 2.463 10673.206 354.6 494.7 164.700 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 487 1 10 17 3 24 2.463 10673.206 114.2 159.3 53.023 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 488 1 11 14 9 24 2.463 10673.206 147.5 205.8 68.530 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 489 1 13 15 2 24 2.463 10673.206 3.8 5.3 1.753 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 490 1 14 11 9 24 2.463 10673.206 565.3 788.6 262.563 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 491 1 15 13 2 24 2.463 10673.206 337.0 470.1 156.526 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 492 1 17 10 3 24 2.463 10673.206 1077.3 1502.8 500.364 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 493 1 18 7 5 24 2.463 10673.206 75.4 105.2 35.021 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 494 1 19 6 1 24 2.463 10673.206 135.0 188.3 62.687 2.463 0.000 0.000 0.513799 0.204080 0.146007 1.000000 + 495 1 14 10 10 24 2.475 10700.126 210.5 292.8 143.156 2.475 0.000 0.000 0.515095 0.203543 0.144610 1.000000 + 496 1 14 14 2 24 2.475 10700.126 267.9 372.6 182.187 2.475 0.000 0.000 0.515095 0.203543 0.144610 1.000000 + 497 1 18 6 6 24 2.475 10700.126 1238.7 1722.7 842.404 2.475 0.000 0.000 0.515095 0.203543 0.144610 1.000000 + 498 1 12 13 9 24 2.488 10727.249 109.4 346.6 114.023 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 499 1 12 15 5 24 2.488 10727.249 10.5 33.2 10.916 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 500 1 13 12 9 24 2.488 10727.249 739.2 2341.3 770.231 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 501 1 13 15 0 12 2.488 10727.249 189.9 601.6 197.896 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 502 1 15 12 5 24 2.488 10727.249 57.4 181.9 59.854 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 503 1 15 13 0 12 2.488 10727.249 2.4 7.5 2.475 2.488 0.000 0.000 0.516400 0.203005 0.143221 1.000000 + 504 1 8 18 2 24 2.501 10754.579 781.1 1146.8 301.038 2.501 0.000 0.000 0.517716 0.202466 0.141839 1.000000 + 505 1 10 16 6 24 2.501 10754.579 1154.0 1694.1 444.717 2.501 0.000 0.000 0.517716 0.202466 0.141839 1.000000 + 506 1 14 14 0 12 2.501 10754.579 33.1 48.5 12.742 2.501 0.000 0.000 0.517716 0.202466 0.141839 1.000000 + 507 1 16 10 6 24 2.501 10754.579 893.8 1312.1 344.446 2.501 0.000 0.000 0.517716 0.202466 0.141839 1.000000 + 508 1 18 8 2 24 2.501 10754.579 922.3 1354.0 355.452 2.501 0.000 0.000 0.517716 0.202466 0.141839 1.000000 + 509 1 5 19 2 24 2.513 10782.120 66.6 139.7 29.773 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 510 1 10 17 1 24 2.513 10782.120 760.3 1593.9 339.786 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 511 1 11 13 10 24 2.513 10782.120 201.3 421.9 89.937 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 512 1 13 11 10 24 2.513 10782.120 246.1 515.8 109.969 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 513 1 13 14 5 24 2.513 10782.120 34.4 72.0 15.358 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 514 1 14 13 5 24 2.513 10782.120 921.3 1931.4 411.736 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 515 1 17 10 1 24 2.513 10782.120 197.7 414.5 88.359 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 516 1 19 5 2 24 2.513 10782.120 744.3 1560.3 332.623 2.513 0.000 0.000 0.519042 0.201925 0.140463 1.000000 + 517 1 8 18 0 12 2.526 10809.874 1830.8 4223.2 1072.693 2.526 0.000 0.000 0.520378 0.201382 0.139095 1.000000 + 518 1 12 12 10 24 2.526 10809.874 508.5 1173.1 297.964 2.526 0.000 0.000 0.520378 0.201382 0.139095 1.000000 + 519 1 18 8 0 12 2.526 10809.874 4.0 9.3 2.361 2.526 0.000 0.000 0.520378 0.201382 0.139095 1.000000 + 520 1 4 19 3 24 2.539 10837.842 54.5 149.5 47.572 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 521 1 5 19 0 12 2.539 10837.842 78.7 215.8 68.658 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 522 1 9 16 7 24 2.539 10837.842 70.5 193.3 61.509 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 523 1 9 17 4 24 2.539 10837.842 614.6 1685.6 536.321 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 524 1 11 16 3 24 2.539 10837.842 401.6 1101.4 350.464 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 525 1 12 11 11 24 2.539 10837.842 41.8 114.7 36.502 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 526 1 16 9 7 24 2.539 10837.842 94.2 258.4 82.204 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 527 1 16 11 3 24 2.539 10837.842 12.2 33.4 10.634 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 528 1 17 9 4 24 2.539 10837.842 205.1 562.5 178.965 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 529 1 19 4 3 24 2.539 10837.842 30.5 83.7 26.640 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 530 1 19 5 0 12 2.539 10837.842 88.8 243.6 77.512 2.539 0.000 0.000 0.521724 0.200839 0.137733 1.000000 + 531 1 16 8 8 24 2.553 10866.030 148.0 928.9 729.341 2.553 0.000 0.000 0.523081 0.200294 0.136379 1.000000 + 532 1 7 18 3 24 2.566 10894.438 964.0 4004.5 1289.727 2.566 0.000 0.000 0.524449 0.199747 0.135032 1.000000 + 533 1 11 15 6 24 2.566 10894.438 17.9 74.3 23.934 2.566 0.000 0.000 0.524449 0.199747 0.135032 1.000000 + 534 1 15 11 6 24 2.566 10894.438 13.8 57.1 18.399 2.566 0.000 0.000 0.524449 0.199747 0.135032 1.000000 + 535 1 18 7 3 24 2.566 10894.438 303.7 1261.8 406.393 2.566 0.000 0.000 0.524449 0.199747 0.135032 1.000000 + 536 1 4 19 1 24 2.593 10951.928 755.7 763.9 286.682 2.593 0.000 0.000 0.527216 0.198650 0.132358 1.000000 + 537 1 8 17 5 24 2.593 10951.928 837.2 846.3 317.624 2.593 0.000 0.000 0.527216 0.198650 0.132358 1.000000 + 538 1 11 16 1 24 2.593 10951.928 202.1 204.3 76.686 2.593 0.000 0.000 0.527216 0.198650 0.132358 1.000000 + 539 1 12 15 3 24 2.593 10951.928 84.5 85.4 32.055 2.593 0.000 0.000 0.527216 0.198650 0.132358 1.000000 + 540 1 15 12 3 24 2.593 10951.928 428.3 433.0 162.495 2.593 0.000 0.000 0.527216 0.198650 0.132358 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 541 1 16 11 1 24 2.593 10951.928 834.2 843.3 316.582 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 542 1 17 8 5 24 2.593 10951.928 502.7 508.1 190.755 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 543 1 19 4 1 24 2.593 10951.928 543.8 549.7 206.364 2.593 0.000 0.000 0.527216 0.198652 0.132358 1.000000 - 544 1 6 18 4 24 2.607 10981.017 1097.3 1680.9 477.738 2.607 0.000 0.000 0.528617 0.198101 0.131032 1.000000 - 545 1 12 14 6 24 2.607 10981.017 75.2 115.3 32.762 2.607 0.000 0.000 0.528617 0.198101 0.131032 1.000000 - 546 1 14 12 6 24 2.607 10981.017 1178.8 1805.8 513.243 2.607 0.000 0.000 0.528617 0.198101 0.131032 1.000000 - 547 1 18 6 4 24 2.607 10981.017 237.3 363.5 103.306 2.607 0.000 0.000 0.528617 0.198101 0.131032 1.000000 - 548 1 3 19 2 24 2.621 11010.338 132.5 171.4 26.652 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 549 1 7 17 6 24 2.621 11010.338 2218.7 2870.0 446.308 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 550 1 7 18 1 24 2.621 11010.338 120.9 156.4 24.319 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 551 1 9 17 2 24 2.621 11010.338 171.5 221.9 34.507 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 552 1 10 15 7 24 2.621 11010.338 798.8 1033.3 160.686 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 553 1 13 13 6 24 2.621 11010.338 183.1 236.8 36.822 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 554 1 13 14 3 24 2.621 11010.338 1069.7 1383.8 215.187 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 555 1 14 13 3 24 2.621 11010.338 421.1 544.7 84.711 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 556 1 15 10 7 24 2.621 11010.338 841.9 1089.0 169.351 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 557 1 17 7 6 24 2.621 11010.338 221.4 286.4 44.533 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 558 1 17 9 2 24 2.621 11010.338 5.8 7.5 1.168 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 559 1 18 5 5 24 2.621 11010.338 151.0 195.4 30.382 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 560 1 18 7 1 24 2.621 11010.338 448.1 579.7 90.147 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 561 1 19 3 2 24 2.621 11010.338 1840.5 2380.9 370.240 2.621 0.000 0.000 0.530028 0.197549 0.129713 1.000000 - 562 1 10 16 4 24 2.635 11039.896 206.0 709.3 216.371 2.635 0.000 0.000 0.531451 0.196995 0.128401 1.000000 - 563 1 16 10 4 24 2.635 11039.896 742.8 2558.0 780.376 2.635 0.000 0.000 0.531451 0.196995 0.128401 1.000000 - 564 1 3 19 0 12 2.649 11069.694 128.2 302.6 133.638 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 565 1 9 15 8 24 2.649 11069.694 300.2 708.7 312.982 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 566 1 9 17 0 12 2.649 11069.694 101.6 239.9 105.939 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 567 1 12 15 1 24 2.649 11069.694 119.1 281.1 124.152 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 568 1 15 9 8 24 2.649 11069.694 747.3 1764.2 779.135 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 569 1 15 12 1 24 2.649 11069.694 190.8 450.5 198.940 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 570 1 17 9 0 12 2.649 11069.694 7.7 18.2 8.043 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 571 1 19 3 0 12 2.649 11069.694 5.0 11.7 5.169 2.649 0.000 0.000 0.532885 0.196440 0.127096 1.000000 - 572 1 2 19 1 24 2.678 11130.020 360.3 787.3 161.151 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 573 1 11 14 7 24 2.678 11130.020 927.7 2026.9 414.891 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 574 1 13 14 1 24 2.678 11130.020 980.7 2142.8 438.610 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 575 1 14 11 7 24 2.678 11130.020 356.1 778.1 159.270 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 576 1 14 13 1 24 2.678 11130.020 1185.2 2589.8 530.094 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 577 1 19 2 1 24 2.678 11130.020 223.0 487.2 99.730 2.678 0.000 0.000 0.535789 0.195325 0.124507 1.000000 - 578 1 6 18 2 24 2.693 11160.555 295.1 1369.4 521.833 2.693 0.000 0.000 0.537259 0.194765 0.123223 1.000000 - 579 1 18 6 2 24 2.693 11160.555 217.5 1009.6 384.746 2.693 0.000 0.000 0.537259 0.194765 0.123223 1.000000 - 580 1 1 19 0 12 2.708 11191.343 32.9 51.8 21.747 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 581 1 8 17 3 24 2.708 11191.343 373.7 589.0 247.253 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 582 1 9 16 5 24 2.708 11191.343 52.0 81.9 34.379 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 583 1 11 15 4 24 2.708 11191.343 31.8 50.1 21.013 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 584 1 12 13 7 24 2.708 11191.343 408.5 643.9 270.290 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 585 1 13 12 7 24 2.708 11191.343 309.6 488.0 204.860 2.708 0.000 0.000 0.538741 0.194204 0.121946 1.000000 - 586 1 15 11 4 24 2.708 11191.343 18.9 29.8 12.502 2.708 0.000 0.000 0.538741 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2.708 11191.343 52.0 81.9 34.373 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 583 1 11 15 4 24 2.708 11191.343 31.8 50.1 21.038 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 584 1 12 13 7 24 2.708 11191.343 408.6 644.0 270.279 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 585 1 13 12 7 24 2.708 11191.343 309.8 488.3 204.922 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 586 1 15 11 4 24 2.708 11191.343 18.9 29.8 12.508 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 587 1 16 9 5 24 2.708 11191.343 197.7 311.7 130.800 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 588 1 17 8 3 24 2.708 11191.343 261.7 412.5 173.131 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 589 1 19 1 0 12 2.708 11191.343 341.8 538.8 226.122 2.708 0.000 0.000 0.538741 0.194202 0.121946 1.000000 + 590 1 6 18 0 12 2.723 11222.387 0.0 0.0 0.000 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 591 1 10 14 8 24 2.723 11222.387 470.2 691.7 149.713 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 592 1 10 16 2 24 2.723 11222.387 2034.2 2992.4 647.644 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 593 1 14 10 8 24 2.723 11222.387 1173.9 1726.8 373.728 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 594 1 16 10 2 24 2.723 11222.387 826.1 1215.2 262.998 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 595 1 18 6 0 12 2.723 11222.387 134.1 197.2 42.683 2.723 0.000 0.000 0.540236 0.193639 0.120676 1.000000 + 596 1 5 18 3 24 2.738 11253.689 382.0 519.2 182.988 2.738 0.000 0.000 0.541743 0.193075 0.119414 1.000000 + 597 1 14 9 9 24 2.738 11253.689 1136.9 1545.3 544.615 2.738 0.000 0.000 0.541743 0.193075 0.119414 1.000000 + 598 1 18 5 3 24 2.738 11253.689 807.0 1097.0 386.611 2.738 0.000 0.000 0.541743 0.193075 0.119414 1.000000 + 599 1 8 16 6 24 2.753 11285.259 1397.3 1293.3 329.891 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 600 1 10 16 0 12 2.753 11285.259 9.0 8.3 2.113 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 601 1 12 14 4 24 2.753 11285.259 1674.8 1550.4 395.541 2.753 0.000 0.000 0.543262 0.192510 0.118158 1.000000 - 602 1 14 12 4 24 2.753 11285.259 70.2 65.0 16.584 2.753 0.000 0.000 0.543262 0.192510 0.118158 1.000000 - 603 1 16 8 6 24 2.753 11285.259 356.3 329.8 84.142 2.753 0.000 0.000 0.543262 0.192510 0.118158 1.000000 - 604 1 16 10 0 12 2.753 11285.259 549.7 508.9 129.827 2.753 0.000 0.000 0.543262 0.192510 0.118158 1.000000 - 605 1 18 4 4 24 2.753 11285.259 2366.9 2191.0 558.986 2.753 0.000 0.000 0.543262 0.192510 0.118158 1.000000 - 606 1 7 17 4 24 2.769 11317.092 167.7 218.0 65.058 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 607 1 8 17 1 24 2.769 11317.092 116.9 151.9 45.353 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 608 1 11 13 8 24 2.769 11317.092 361.7 470.0 140.280 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 609 1 13 11 8 24 2.769 11317.092 606.1 787.6 235.102 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 610 1 13 13 4 24 2.769 11317.092 327.4 425.4 126.981 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 611 1 16 7 7 24 2.769 11317.092 91.8 119.3 35.596 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 612 1 17 7 4 24 2.769 11317.092 39.5 51.3 15.324 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 613 1 17 8 1 24 2.769 11317.092 1699.8 2208.8 659.310 2.769 0.000 0.000 0.544795 0.191943 0.116909 1.000000 - 614 1 12 12 8 24 2.785 11349.197 654.4 3049.5 944.801 2.785 0.000 0.000 0.546340 0.191374 0.115667 1.000000 - 615 1 5 18 1 24 2.801 11381.577 117.7 156.2 39.787 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 616 1 6 17 5 24 2.801 11381.577 252.4 335.1 85.341 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 617 1 10 13 9 24 2.801 11381.577 63.5 84.2 21.455 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 618 1 10 15 5 24 2.801 11381.577 599.0 795.1 202.519 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 619 1 11 15 2 24 2.801 11381.577 2288.3 3037.5 773.668 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 620 1 13 10 9 24 2.801 11381.577 433.0 574.8 146.393 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 621 1 15 10 5 24 2.801 11381.577 556.0 738.0 187.975 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 622 1 15 11 2 24 2.801 11381.577 697.0 925.3 235.668 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 623 1 17 6 5 24 2.801 11381.577 633.1 840.4 214.061 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 624 1 18 5 1 24 2.801 11381.577 19.5 25.8 6.584 2.801 0.000 0.000 0.547899 0.190803 0.114433 1.000000 - 625 1 9 16 3 24 2.833 11447.178 496.5 552.2 311.426 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 626 1 11 12 9 24 2.833 11447.178 75.7 84.2 47.502 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 627 1 11 15 0 12 2.833 11447.178 243.6 270.9 152.798 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 628 1 12 11 9 24 2.833 11447.178 692.4 770.1 434.324 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 629 1 15 11 0 12 2.833 11447.178 1.0 1.1 0.646 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 630 1 16 9 3 24 2.833 11447.178 696.5 774.7 436.907 2.833 0.000 0.000 0.551057 0.189656 0.111984 1.000000 - 631 1 4 18 2 24 2.849 11480.406 1174.5 1576.0 259.985 2.849 0.000 0.000 0.552657 0.189080 0.110771 1.000000 - 632 1 12 10 10 24 2.849 11480.406 873.5 1172.1 193.355 2.849 0.000 0.000 0.552657 0.189080 0.110771 1.000000 - 633 1 12 14 2 24 2.849 11480.406 1586.0 2128.2 351.073 2.849 0.000 0.000 0.552657 0.189080 0.110771 1.000000 - 634 1 14 12 2 24 2.849 11480.406 3015.4 4046.2 667.469 2.849 0.000 0.000 0.552657 0.189080 0.110771 1.000000 - 635 1 18 4 2 24 2.849 11480.406 250.3 335.8 55.398 2.849 0.000 0.000 0.552657 0.189080 0.110771 1.000000 - 636 1 7 17 2 24 2.866 11513.926 565.4 622.9 148.491 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 637 1 9 15 6 24 2.866 11513.926 64.0 70.5 16.818 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 638 1 11 11 10 24 2.866 11513.926 1586.9 1748.3 416.761 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 639 1 11 14 5 24 2.866 11513.926 1279.9 1410.0 336.129 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 640 1 13 13 2 24 2.866 11513.926 819.3 902.6 215.169 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 641 1 14 11 5 24 2.866 11513.926 92.7 102.2 24.356 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 642 1 15 9 6 24 2.866 11513.926 112.1 123.5 29.451 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 643 1 17 7 2 24 2.866 11513.926 302.4 333.1 79.407 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 644 1 18 3 3 24 2.866 11513.926 626.9 690.6 164.639 2.866 0.000 0.000 0.554270 0.188503 0.109564 1.000000 - 645 1 4 18 0 12 2.883 11547.740 729.5 660.9 580.881 2.883 0.000 0.000 0.555898 0.187924 0.108365 1.000000 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11581.855 17.7 20.5 5.729 2.900 0.000 0.000 0.557540 0.187343 0.107172 1.000000 - 656 1 16 9 1 24 2.900 11581.855 23.1 26.9 7.508 2.900 0.000 0.000 0.557540 0.187343 0.107172 1.000000 - 657 1 17 7 0 12 2.900 11581.855 80.1 93.0 25.983 2.900 0.000 0.000 0.557540 0.187343 0.107172 1.000000 - 658 1 8 16 4 24 2.917 11616.274 133.9 380.1 388.567 2.917 0.000 0.000 0.559197 0.186760 0.105987 1.000000 - 659 1 16 8 4 24 2.917 11616.274 39.0 110.8 113.251 2.917 0.000 0.000 0.559197 0.186760 0.105987 1.000000 - 660 1 3 18 1 24 2.935 11651.002 1225.6 1894.3 556.348 2.935 0.000 0.000 0.560869 0.186176 0.104808 1.000000 + 601 1 12 14 4 24 2.753 11285.259 1675.9 1551.2 395.666 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 602 1 14 12 4 24 2.753 11285.259 70.2 65.0 16.581 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 603 1 16 8 6 24 2.753 11285.259 356.4 329.9 84.150 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 604 1 16 10 0 12 2.753 11285.259 550.2 509.2 129.888 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 605 1 18 4 4 24 2.753 11285.259 2368.3 2192.1 559.136 2.753 0.000 0.000 0.543262 0.192509 0.118158 1.000000 + 606 1 7 17 4 24 2.769 11317.092 167.8 218.0 65.062 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 607 1 8 17 1 24 2.769 11317.092 117.0 152.1 45.378 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 608 1 11 13 8 24 2.769 11317.092 361.8 470.1 140.295 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 609 1 13 11 8 24 2.769 11317.092 606.5 788.1 235.176 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 610 1 13 13 4 24 2.769 11317.092 327.5 425.5 126.982 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 611 1 16 7 7 24 2.769 11317.092 91.8 119.3 35.591 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 612 1 17 7 4 24 2.769 11317.092 39.5 51.3 15.309 2.769 0.000 0.000 0.544795 0.191941 0.116909 1.000000 + 613 1 17 8 1 24 2.769 11317.092 1700.7 2209.9 659.496 2.769 0.000 0.000 0.544795 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3006.0 1007.321 2.952 0.000 0.000 0.562556 0.185590 0.103637 1.000000 - 669 1 5 17 4 24 2.970 11721.400 2535.1 4068.5 925.983 2.970 0.000 0.000 0.564258 0.185002 0.102473 1.000000 - 670 1 7 16 5 24 2.970 11721.400 124.2 199.2 45.349 2.970 0.000 0.000 0.564258 0.185002 0.102473 1.000000 - 671 1 16 7 5 24 2.970 11721.400 562.9 903.4 205.620 2.970 0.000 0.000 0.564258 0.185002 0.102473 1.000000 - 672 1 17 5 4 24 2.970 11721.400 1091.1 1751.1 398.541 2.970 0.000 0.000 0.564258 0.185002 0.102473 1.000000 - 673 1 2 18 0 12 2.988 11757.082 172.5 767.6 164.106 2.988 0.000 0.000 0.565976 0.184413 0.101315 1.000000 - 674 1 16 6 6 24 2.988 11757.082 821.1 3653.8 781.160 2.988 0.000 0.000 0.565976 0.184413 0.101315 1.000000 - 675 1 18 2 0 12 2.988 11757.082 41.5 184.7 39.489 2.988 0.000 0.000 0.565976 0.184413 0.101315 1.000000 - 676 1 6 17 1 24 3.007 11793.092 28.7 39.3 4.450 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 677 1 9 14 7 24 3.007 11793.092 2008.9 2754.6 311.769 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 678 1 10 15 1 24 3.007 11793.092 424.4 582.0 65.869 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 679 1 11 13 6 24 3.007 11793.092 1924.3 2638.7 298.649 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 680 1 11 14 3 24 3.007 11793.092 294.6 404.0 45.721 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 681 1 13 11 6 24 3.007 11793.092 783.1 1073.7 121.527 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 682 1 14 9 7 24 3.007 11793.092 91.9 126.0 14.256 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 683 1 14 11 3 24 3.007 11793.092 59.6 81.8 9.253 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 684 1 15 10 1 24 3.007 11793.092 104.7 143.6 16.249 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 685 1 17 6 1 24 3.007 11793.092 4114.5 5641.8 638.551 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 686 1 18 1 1 24 3.007 11793.092 819.6 1123.8 127.191 3.007 0.000 0.000 0.567709 0.183821 0.100165 1.000000 - 687 1 8 16 2 24 3.025 11829.434 213.0 276.3 35.118 3.025 0.000 0.000 0.569459 0.183228 0.099022 1.000000 - 688 1 12 12 6 24 3.025 11829.434 721.0 935.3 118.881 3.025 0.000 0.000 0.569459 0.183228 0.099022 1.000000 - 689 1 14 8 8 24 3.025 11829.434 4934.6 6401.3 813.595 3.025 0.000 0.000 0.569459 0.183228 0.099022 1.000000 - 690 1 16 8 2 24 3.025 11829.434 717.5 930.7 118.291 3.025 0.000 0.000 0.569459 0.183228 0.099022 1.000000 - 691 1 18 0 0 6 3.025 11829.434 2901.9 3764.4 478.451 3.025 0.000 0.000 0.569459 0.183228 0.099022 1.000000 - 692 1 9 15 4 24 3.044 11866.114 1832.8 2638.6 785.615 3.044 0.000 0.000 0.571224 0.182633 0.097886 1.000000 - 693 1 12 13 3 24 3.044 11866.114 130.9 188.4 56.103 3.044 0.000 0.000 0.571224 0.182633 0.097886 1.000000 - 694 1 13 12 3 24 3.044 11866.114 733.8 1056.4 314.535 3.044 0.000 0.000 0.571224 0.182633 0.097886 1.000000 - 695 1 15 9 4 24 3.044 11866.114 51.0 73.4 21.858 3.044 0.000 0.000 0.571224 0.182633 0.097886 1.000000 - 696 1 8 16 0 12 3.063 11903.139 773.4 1652.8 392.914 3.063 0.000 0.000 0.573007 0.182036 0.096757 1.000000 - 697 1 16 8 0 12 3.063 11903.139 1758.6 3758.3 893.443 3.063 0.000 0.000 0.573007 0.182036 0.096757 1.000000 - 698 1 5 17 2 24 3.082 11940.512 846.8 813.5 325.385 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 699 1 10 13 7 24 3.082 11940.512 250.4 240.6 96.224 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 700 1 11 14 1 24 3.082 11940.512 346.9 333.3 133.301 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 701 1 13 10 7 24 3.082 11940.512 1907.8 1832.8 733.095 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 702 1 14 11 1 24 3.082 11940.512 824.8 792.3 316.930 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 703 1 17 5 2 24 3.082 11940.512 8.6 8.2 3.294 3.082 0.000 0.000 0.574806 0.181437 0.095634 1.000000 - 704 1 4 17 3 24 3.122 12016.325 39.6 59.3 6.369 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 705 1 5 17 0 12 3.122 12016.325 0.5 0.7 0.078 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 706 1 7 16 3 24 3.122 12016.325 1948.2 2916.7 313.422 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 707 1 8 15 5 24 3.122 12016.325 524.6 785.4 84.395 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 708 1 9 13 8 24 3.122 12016.325 1934.5 2896.1 311.215 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 709 1 11 12 7 24 3.122 12016.325 1605.8 2404.0 258.328 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 710 1 12 11 7 24 3.122 12016.325 187.3 280.4 30.129 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 711 1 12 13 1 24 3.122 12016.325 275.2 412.1 44.279 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 712 1 13 9 8 24 3.122 12016.325 299.5 448.4 48.183 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 713 1 13 12 1 24 3.122 12016.325 137.2 205.4 22.071 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 714 1 15 8 5 24 3.122 12016.325 1145.4 1714.8 184.272 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 715 1 16 7 3 24 3.122 12016.325 1420.7 2126.9 228.556 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 716 1 17 4 3 24 3.122 12016.325 2430.2 3638.3 390.969 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 717 1 17 5 0 12 3.122 12016.325 140.3 210.0 22.567 3.122 0.000 0.000 0.578455 0.180234 0.093411 1.000000 - 718 1 10 14 4 24 3.142 12054.776 200.5 744.2 169.895 3.142 0.000 0.000 0.580306 0.179629 0.092310 1.000000 - 719 1 14 10 4 24 3.142 12054.776 600.5 2228.8 508.826 3.142 0.000 0.000 0.580306 0.179629 0.092310 1.000000 - 720 1 7 15 6 24 3.162 12093.601 2215.1 2608.8 312.663 3.162 0.000 0.000 0.582175 0.179023 0.091216 1.000000 + 661 1 6 17 3 24 2.935 11651.002 246.5 381.0 111.866 2.935 0.000 0.000 0.560869 0.186174 0.104808 1.000000 + 662 1 10 15 3 24 2.935 11651.002 1165.5 1801.7 528.975 2.935 0.000 0.000 0.560869 0.186174 0.104808 1.000000 + 663 1 15 10 3 24 2.935 11651.002 396.9 613.5 180.126 2.935 0.000 0.000 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1.000000 + 673 1 2 18 0 12 2.988 11757.082 172.6 768.1 164.183 2.988 0.000 0.000 0.565976 0.184411 0.101315 1.000000 + 674 1 16 6 6 24 2.988 11757.082 821.5 3655.4 781.369 2.988 0.000 0.000 0.565976 0.184411 0.101315 1.000000 + 675 1 18 2 0 12 2.988 11757.082 41.5 184.7 39.482 2.988 0.000 0.000 0.565976 0.184411 0.101315 1.000000 + 676 1 6 17 1 24 3.007 11793.092 28.7 39.3 4.451 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 677 1 9 14 7 24 3.007 11793.092 2010.0 2755.8 311.867 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 678 1 10 15 1 24 3.007 11793.092 424.6 582.1 65.874 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 679 1 11 13 6 24 3.007 11793.092 1925.3 2639.7 298.725 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 680 1 11 14 3 24 3.007 11793.092 294.8 404.1 45.735 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 681 1 13 11 6 24 3.007 11793.092 783.4 1074.1 121.551 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 682 1 14 9 7 24 3.007 11793.092 91.8 125.9 14.248 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 683 1 14 11 3 24 3.007 11793.092 59.7 81.8 9.255 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 684 1 15 10 1 24 3.007 11793.092 104.8 143.7 16.260 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 685 1 17 6 1 24 3.007 11793.092 4116.5 5643.9 638.710 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 686 1 18 1 1 24 3.007 11793.092 819.8 1124.0 127.206 3.007 0.000 0.000 0.567709 0.183819 0.100165 1.000000 + 687 1 8 16 2 24 3.025 11829.434 213.1 276.4 35.129 3.025 0.000 0.000 0.569459 0.183226 0.099022 1.000000 + 688 1 12 12 6 24 3.025 11829.434 721.5 935.9 118.930 3.025 0.000 0.000 0.569459 0.183226 0.099022 1.000000 + 689 1 14 8 8 24 3.025 11829.434 4937.3 6403.7 813.796 3.025 0.000 0.000 0.569459 0.183226 0.099022 1.000000 + 690 1 16 8 2 24 3.025 11829.434 717.6 930.7 118.279 3.025 0.000 0.000 0.569459 0.183226 0.099022 1.000000 + 691 1 18 0 0 6 3.025 11829.434 2903.5 3765.9 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0.000 0.574806 0.181435 0.095634 1.000000 + 701 1 13 10 7 24 3.082 11940.512 1908.9 1834.2 733.311 3.082 0.000 0.000 0.574806 0.181435 0.095634 1.000000 + 702 1 14 11 1 24 3.082 11940.512 825.1 792.9 316.985 3.082 0.000 0.000 0.574806 0.181435 0.095634 1.000000 + 703 1 17 5 2 24 3.082 11940.512 8.6 8.2 3.289 3.082 0.000 0.000 0.574806 0.181435 0.095634 1.000000 + 704 1 4 17 3 24 3.122 12016.325 39.6 59.3 6.370 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 705 1 5 17 0 12 3.122 12016.325 0.5 0.7 0.077 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 706 1 7 16 3 24 3.122 12016.325 1949.2 2917.9 313.512 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 707 1 8 15 5 24 3.122 12016.325 524.9 785.7 84.421 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 708 1 9 13 8 24 3.122 12016.325 1935.2 2897.1 311.274 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 709 1 11 12 7 24 3.122 12016.325 1606.6 2405.2 258.420 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 710 1 12 11 7 24 3.122 12016.325 187.3 280.4 30.123 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 711 1 12 13 1 24 3.122 12016.325 275.4 412.3 44.302 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 712 1 13 9 8 24 3.122 12016.325 299.6 448.5 48.184 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 713 1 13 12 1 24 3.122 12016.325 137.3 205.5 22.084 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 714 1 15 8 5 24 3.122 12016.325 1145.9 1715.5 184.316 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 715 1 16 7 3 24 3.122 12016.325 1421.4 2127.8 228.621 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 716 1 17 4 3 24 3.122 12016.325 2431.4 3639.9 391.081 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 717 1 17 5 0 12 3.122 12016.325 140.3 210.0 22.562 3.122 0.000 0.000 0.578455 0.180232 0.093411 1.000000 + 718 1 10 14 4 24 3.142 12054.776 200.6 744.4 169.915 3.142 0.000 0.000 0.580306 0.179628 0.092310 1.000000 + 719 1 14 10 4 24 3.142 12054.776 600.8 2229.8 508.955 3.142 0.000 0.000 0.580306 0.179628 0.092310 1.000000 + 720 1 7 15 6 24 3.162 12093.601 2216.1 2609.9 312.753 3.162 0.000 0.000 0.582175 0.179021 0.091216 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 721 1 9 15 2 24 3.162 12093.601 218.8 257.7 30.882 3.162 0.000 0.000 0.582175 0.179023 0.091216 1.000000 - 722 1 15 7 6 24 3.162 12093.601 2882.3 3394.7 406.851 3.162 0.000 0.000 0.582175 0.179023 0.091216 1.000000 - 723 1 15 9 2 24 3.162 12093.601 5864.0 6906.4 827.726 3.162 0.000 0.000 0.582175 0.179023 0.091216 1.000000 - 724 1 6 16 4 24 3.183 12132.803 886.7 1183.5 115.583 3.183 0.000 0.000 0.584063 0.178415 0.090129 1.000000 - 725 1 10 12 8 24 3.183 12132.803 1807.1 2412.0 235.551 3.183 0.000 0.000 0.584063 0.178415 0.090129 1.000000 - 726 1 12 10 8 24 3.183 12132.803 6411.4 8557.4 835.709 3.183 0.000 0.000 0.584063 0.178415 0.090129 1.000000 - 727 1 16 6 4 24 3.183 12132.803 2698.5 3601.8 351.744 3.183 0.000 0.000 0.584063 0.178415 0.090129 1.000000 - 728 1 4 17 1 24 3.203 12172.387 60.7 89.3 15.237 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 729 1 7 16 1 24 3.203 12172.387 121.2 178.1 30.400 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 730 1 9 15 0 12 3.203 12172.387 370.9 545.3 93.073 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 731 1 11 11 8 24 3.203 12172.387 293.9 432.0 73.739 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 732 1 11 13 4 24 3.203 12172.387 1139.9 1675.6 286.022 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 733 1 12 9 9 24 3.203 12172.387 1237.6 1819.3 310.544 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 734 1 13 11 4 24 3.203 12172.387 82.8 121.7 20.781 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 735 1 15 9 0 12 3.203 12172.387 255.1 375.0 64.010 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 736 1 16 5 5 24 3.203 12172.387 580.6 853.5 145.695 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 737 1 16 7 1 24 3.203 12172.387 1279.3 1880.6 321.018 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 738 1 17 4 1 24 3.203 12172.387 962.2 1414.4 241.440 3.203 0.000 0.000 0.585968 0.177804 0.089049 1.000000 - 739 1 12 12 4 24 3.224 12212.362 48.4 266.6 163.631 3.224 0.000 0.000 0.587892 0.177192 0.087976 1.000000 - 740 1 3 17 2 24 3.246 12252.733 105.2 154.3 42.052 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 741 1 9 14 5 24 3.246 12252.733 604.0 886.0 241.432 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 742 1 10 11 9 24 3.246 12252.733 986.5 1447.1 394.320 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 743 1 11 10 9 24 3.246 12252.733 1168.4 1714.0 467.057 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 744 1 14 9 5 24 3.246 12252.733 1035.1 1518.4 413.750 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 745 1 17 3 2 24 3.246 12252.733 65.1 95.5 26.022 3.246 0.000 0.000 0.589836 0.176577 0.086911 1.000000 - 746 1 10 10 10 8 3.267 12293.509 140.0 268.8 194.068 3.267 0.000 0.000 0.591799 0.175961 0.085852 1.000000 - 747 1 10 14 2 24 3.267 12293.509 100.8 193.5 139.700 3.267 0.000 0.000 0.591799 0.175961 0.085852 1.000000 - 748 1 14 10 2 24 3.267 12293.509 433.8 832.8 601.274 3.267 0.000 0.000 0.591799 0.175961 0.085852 1.000000 - 749 1 3 17 0 12 3.289 12334.693 45.0 90.2 32.749 3.289 0.000 0.000 0.593781 0.175342 0.084800 1.000000 - 750 1 8 15 3 24 3.289 12334.693 826.1 1655.0 601.063 3.289 0.000 0.000 0.593781 0.175342 0.084800 1.000000 - 751 1 15 8 3 24 3.289 12334.693 628.5 1259.2 457.310 3.289 0.000 0.000 0.593781 0.175342 0.084800 1.000000 - 752 1 17 3 0 12 3.289 12334.693 130.0 260.4 94.589 3.289 0.000 0.000 0.593781 0.175342 0.084800 1.000000 - 753 1 6 16 2 24 3.312 12376.293 3498.4 3263.1 573.616 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 754 1 8 14 6 24 3.312 12376.293 445.1 415.2 72.988 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 755 1 10 14 0 12 3.312 12376.293 878.1 819.1 143.980 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 756 1 14 8 6 24 3.312 12376.293 1900.2 1772.4 311.569 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 757 1 14 10 0 12 3.312 12376.293 1856.2 1731.3 304.343 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 758 1 16 6 2 24 3.312 12376.293 131.0 122.2 21.474 3.312 0.000 0.000 0.595784 0.174722 0.083755 1.000000 - 759 1 2 17 1 24 3.334 12418.318 1650.6 1988.2 320.259 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 760 1 10 13 5 24 3.334 12418.318 2200.0 2649.9 426.848 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 761 1 11 13 2 24 3.334 12418.318 136.3 164.1 26.439 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 762 1 13 10 5 24 3.334 12418.318 2071.3 2494.9 401.880 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 763 1 13 11 2 24 3.334 12418.318 623.6 751.1 120.990 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 764 1 14 7 7 24 3.334 12418.318 475.8 573.1 92.314 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 765 1 17 2 1 24 3.334 12418.318 220.6 265.7 42.795 3.334 0.000 0.000 0.597807 0.174099 0.082718 1.000000 - 766 1 6 16 0 12 3.357 12460.775 930.6 2480.0 755.979 3.357 0.000 0.000 0.599851 0.173474 0.081687 1.000000 - 767 1 12 12 2 24 3.357 12460.775 70.3 187.4 57.138 3.357 0.000 0.000 0.599851 0.173474 0.081687 1.000000 - 768 1 16 6 0 12 3.357 12460.775 20.4 54.5 16.605 3.357 0.000 0.000 0.599851 0.173474 0.081687 1.000000 - 769 1 1 17 0 12 3.380 12503.669 1379.1 1505.0 171.610 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 770 1 5 16 3 24 3.380 12503.669 1971.3 2151.2 245.301 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 771 1 7 15 4 24 3.380 12503.669 719.9 785.6 89.581 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 772 1 8 15 1 24 3.380 12503.669 1011.2 1103.5 125.831 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 773 1 11 12 5 24 3.380 12503.669 575.8 628.4 71.653 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 774 1 11 13 0 12 3.380 12503.669 20.4 22.3 2.544 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 775 1 12 11 5 24 3.380 12503.669 4785.8 5222.7 595.534 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 776 1 13 11 0 12 3.380 12503.669 101.5 110.8 12.632 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 777 1 15 7 4 24 3.380 12503.669 1055.9 1152.3 131.399 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 778 1 15 8 1 24 3.380 12503.669 125.9 137.4 15.666 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 779 1 16 5 3 24 3.380 12503.669 1104.3 1205.1 137.414 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 - 780 1 17 1 0 12 3.380 12503.669 26.3 28.7 3.267 3.380 0.000 0.000 0.601916 0.172848 0.080663 1.000000 + 721 1 9 15 2 24 3.162 12093.601 218.9 257.9 30.899 3.162 0.000 0.000 0.582175 0.179021 0.091216 1.000000 + 722 1 15 7 6 24 3.162 12093.601 2883.3 3395.8 406.926 3.162 0.000 0.000 0.582175 0.179021 0.091216 1.000000 + 723 1 15 9 2 24 3.162 12093.601 5866.5 6909.2 827.945 3.162 0.000 0.000 0.582175 0.179021 0.091216 1.000000 + 724 1 6 16 4 24 3.183 12132.803 887.2 1184.0 115.612 3.183 0.000 0.000 0.584063 0.178413 0.090129 1.000000 + 725 1 10 12 8 24 3.183 12132.803 1808.2 2413.1 235.633 3.183 0.000 0.000 0.584063 0.178413 0.090129 1.000000 + 726 1 12 10 8 24 3.183 12132.803 6414.6 8560.2 835.893 3.183 0.000 0.000 0.584063 0.178413 0.090129 1.000000 + 727 1 16 6 4 24 3.183 12132.803 2700.2 3603.4 351.867 3.183 0.000 0.000 0.584063 0.178413 0.090129 1.000000 + 728 1 4 17 1 24 3.203 12172.387 60.8 89.3 15.246 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 729 1 7 16 1 24 3.203 12172.387 121.2 178.1 30.400 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 730 1 9 15 0 12 3.203 12172.387 371.2 545.7 93.125 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 731 1 11 11 8 24 3.203 12172.387 294.0 432.2 73.751 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 732 1 11 13 4 24 3.203 12172.387 1140.4 1676.5 286.102 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 733 1 12 9 9 24 3.203 12172.387 1238.1 1820.1 310.606 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 734 1 13 11 4 24 3.203 12172.387 82.9 121.8 20.791 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 735 1 15 9 0 12 3.203 12172.387 255.2 375.1 64.020 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 736 1 16 5 5 24 3.203 12172.387 580.8 853.8 145.712 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 737 1 16 7 1 24 3.203 12172.387 1280.1 1881.9 321.157 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 738 1 17 4 1 24 3.203 12172.387 962.4 1414.9 241.456 3.203 0.000 0.000 0.585968 0.177802 0.089049 1.000000 + 739 1 12 12 4 24 3.224 12212.362 48.4 266.8 163.686 3.224 0.000 0.000 0.587892 0.177190 0.087976 1.000000 + 740 1 3 17 2 24 3.246 12252.733 105.3 154.5 42.082 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 741 1 9 14 5 24 3.246 12252.733 604.0 886.4 241.437 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 742 1 10 11 9 24 3.246 12252.733 986.9 1448.2 394.473 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 743 1 11 10 9 24 3.246 12252.733 1168.9 1715.3 467.222 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 744 1 14 9 5 24 3.246 12252.733 1035.4 1519.3 413.840 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 745 1 17 3 2 24 3.246 12252.733 65.1 95.5 26.020 3.246 0.000 0.000 0.589836 0.176576 0.086911 1.000000 + 746 1 10 10 10 8 3.267 12293.509 140.1 269.2 194.235 3.267 0.000 0.000 0.591799 0.175959 0.085852 1.000000 + 747 1 10 14 2 24 3.267 12293.509 100.8 193.6 139.694 3.267 0.000 0.000 0.591799 0.175959 0.085852 1.000000 + 748 1 14 10 2 24 3.267 12293.509 433.8 833.5 601.284 3.267 0.000 0.000 0.591799 0.175959 0.085852 1.000000 + 749 1 3 17 0 12 3.289 12334.693 45.0 90.3 32.770 3.289 0.000 0.000 0.593781 0.175341 0.084800 1.000000 + 750 1 8 15 3 24 3.289 12334.693 826.4 1656.4 601.286 3.289 0.000 0.000 0.593781 0.175341 0.084800 1.000000 + 751 1 15 8 3 24 3.289 12334.693 628.5 1259.8 457.311 3.289 0.000 0.000 0.593781 0.175341 0.084800 1.000000 + 752 1 17 3 0 12 3.289 12334.693 130.1 260.7 94.627 3.289 0.000 0.000 0.593781 0.175341 0.084800 1.000000 + 753 1 6 16 2 24 3.312 12376.293 3499.7 3264.6 573.724 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 754 1 8 14 6 24 3.312 12376.293 445.3 415.4 73.003 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 755 1 10 14 0 12 3.312 12376.293 878.6 819.6 144.036 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 756 1 14 8 6 24 3.312 12376.293 1901.1 1773.4 311.660 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 757 1 14 10 0 12 3.312 12376.293 1856.9 1732.2 304.415 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 758 1 16 6 2 24 3.312 12376.293 131.1 122.3 21.490 3.312 0.000 0.000 0.595784 0.174720 0.083755 1.000000 + 759 1 2 17 1 24 3.334 12418.318 1651.5 1989.3 320.359 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 760 1 10 13 5 24 3.334 12418.318 2201.2 2651.4 426.995 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 761 1 11 13 2 24 3.334 12418.318 136.4 164.3 26.452 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 762 1 13 10 5 24 3.334 12418.318 2072.2 2496.0 401.964 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 763 1 13 11 2 24 3.334 12418.318 623.8 751.4 121.002 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 764 1 14 7 7 24 3.334 12418.318 476.0 573.3 92.333 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 765 1 17 2 1 24 3.334 12418.318 220.6 265.8 42.800 3.334 0.000 0.000 0.597807 0.174098 0.082718 1.000000 + 766 1 6 16 0 12 3.357 12460.775 931.1 2481.5 756.159 3.357 0.000 0.000 0.599851 0.173473 0.081687 1.000000 + 767 1 12 12 2 24 3.357 12460.775 70.4 187.7 57.193 3.357 0.000 0.000 0.599851 0.173473 0.081687 1.000000 + 768 1 16 6 0 12 3.357 12460.775 20.4 54.5 16.606 3.357 0.000 0.000 0.599851 0.173473 0.081687 1.000000 + 769 1 1 17 0 12 3.380 12503.669 1379.5 1505.5 171.639 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 770 1 5 16 3 24 3.380 12503.669 1972.1 2152.2 245.358 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 771 1 7 15 4 24 3.380 12503.669 720.1 785.9 89.598 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 772 1 8 15 1 24 3.380 12503.669 1011.5 1103.9 125.852 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 773 1 11 12 5 24 3.380 12503.669 575.9 628.5 71.653 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 774 1 11 13 0 12 3.380 12503.669 20.5 22.3 2.545 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 775 1 12 11 5 24 3.380 12503.669 4788.0 5225.3 595.708 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 776 1 13 11 0 12 3.380 12503.669 101.5 110.8 12.632 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 777 1 15 7 4 24 3.380 12503.669 1056.3 1152.8 131.425 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 778 1 15 8 1 24 3.380 12503.669 125.9 137.4 15.669 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 779 1 16 5 3 24 3.380 12503.669 1104.9 1205.8 137.464 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 + 780 1 17 1 0 12 3.380 12503.669 26.3 28.7 3.267 3.380 0.000 0.000 0.601916 0.172846 0.080663 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 781 1 12 12 0 12 3.404 12547.009 3715.8 4148.5 632.697 3.404 0.000 0.000 0.604002 0.172218 0.079647 1.000000 - 782 1 16 4 4 24 3.404 12547.009 3488.0 3894.1 593.901 3.404 0.000 0.000 0.604002 0.172218 0.079647 1.000000 - 783 1 6 15 5 24 3.427 12590.805 1206.6 1438.3 192.507 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 784 1 9 13 6 24 3.427 12590.805 430.4 513.1 68.674 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 785 1 9 14 3 24 3.427 12590.805 7025.5 8374.5 1120.906 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 786 1 13 9 6 24 3.427 12590.805 1097.2 1307.9 175.053 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 787 1 14 9 3 24 3.427 12590.805 1937.9 2310.1 309.196 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 788 1 15 6 5 24 3.427 12590.805 181.8 216.7 29.011 3.427 0.000 0.000 0.606110 0.171587 0.078637 1.000000 - 789 1 5 16 1 24 3.476 12679.786 265.4 390.2 109.950 3.476 0.000 0.000 0.610394 0.170318 0.076639 1.000000 - 790 1 8 13 7 24 3.476 12679.786 1274.3 1873.1 527.844 3.476 0.000 0.000 0.610394 0.170318 0.076639 1.000000 - 791 1 13 8 7 24 3.476 12679.786 658.6 968.0 272.783 3.476 0.000 0.000 0.610394 0.170318 0.076639 1.000000 - 792 1 16 5 1 24 3.476 12679.786 1322.9 1944.4 547.948 3.476 0.000 0.000 0.610394 0.170318 0.076639 1.000000 - 793 1 10 12 6 24 3.501 12724.990 548.5 622.3 324.489 3.501 0.000 0.000 0.612570 0.169680 0.075651 1.000000 - 794 1 12 10 6 24 3.501 12724.990 1056.2 1198.2 624.829 3.501 0.000 0.000 0.612570 0.169680 0.075651 1.000000 - 795 1 7 15 2 24 3.526 12770.682 3462.0 2593.5 368.726 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 796 1 9 14 1 24 3.526 12770.682 1925.2 1442.2 205.041 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 797 1 10 13 3 24 3.526 12770.682 2415.7 1809.7 257.286 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 798 1 11 11 6 24 3.526 12770.682 2090.6 1566.1 222.659 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 799 1 13 10 3 24 3.526 12770.682 843.5 631.9 89.833 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 800 1 14 9 1 24 3.526 12770.682 296.6 222.2 31.585 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 801 1 15 7 2 24 3.526 12770.682 3913.6 2931.7 416.816 3.526 0.000 0.000 0.614769 0.169040 0.074669 1.000000 - 802 1 4 16 2 24 3.552 12816.869 1042.2 1036.4 277.319 3.552 0.000 0.000 0.616993 0.168397 0.073695 1.000000 - 803 1 8 14 4 24 3.552 12816.869 330.1 328.3 87.835 3.552 0.000 0.000 0.616993 0.168397 0.073695 1.000000 - 804 1 14 8 4 24 3.552 12816.869 1627.9 1618.8 433.161 3.552 0.000 0.000 0.616993 0.168397 0.073695 1.000000 - 805 1 16 4 2 24 3.552 12816.869 941.0 935.8 250.388 3.552 0.000 0.000 0.616993 0.168397 0.073695 1.000000 - 806 1 7 15 0 12 3.577 12863.561 4.9 4.9 0.841 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 807 1 9 12 7 24 3.577 12863.561 2603.7 2582.7 443.506 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 808 1 11 12 3 24 3.577 12863.561 163.5 162.2 27.856 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 809 1 12 9 7 24 3.577 12863.561 127.0 126.0 21.628 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 810 1 12 11 3 24 3.577 12863.561 3361.3 3334.3 572.561 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 811 1 15 7 0 12 3.577 12863.561 364.8 361.9 62.143 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 812 1 16 3 3 24 3.577 12863.561 1254.2 1244.1 213.634 3.577 0.000 0.000 0.619241 0.167752 0.072728 1.000000 - 813 1 4 16 0 12 3.604 12910.767 638.7 637.3 157.034 3.604 0.000 0.000 0.621513 0.167105 0.071767 1.000000 - 814 1 12 8 8 24 3.604 12910.767 2801.8 2795.4 688.831 3.604 0.000 0.000 0.621513 0.167105 0.071767 1.000000 - 815 1 16 4 0 12 3.604 12910.767 1363.6 1360.5 335.257 3.604 0.000 0.000 0.621513 0.167105 0.071767 1.000000 - 816 1 6 15 3 24 3.630 12958.495 994.5 159.2 189.304 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 817 1 7 14 5 24 3.630 12958.495 188.0 30.1 35.779 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 818 1 10 11 7 24 3.630 12958.495 607.1 97.2 115.560 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 819 1 10 13 1 24 3.630 12958.495 178.4 28.6 33.963 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 820 1 11 10 7 24 3.630 12958.495 2492.6 399.0 474.455 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 821 1 13 10 1 24 3.630 12958.495 2987.9 478.3 568.748 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 822 1 14 7 5 24 3.630 12958.495 349.9 56.0 66.602 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 823 1 15 6 3 24 3.630 12958.495 33.4 5.3 6.356 3.630 0.000 0.000 0.623811 0.166455 0.070814 1.000000 - 824 1 14 6 6 24 3.658 13006.760 75.0 0.0 149.460 3.658 0.000 0.000 0.626134 0.165803 0.069868 1.000000 - 825 1 3 16 1 24 3.685 13055.564 989.1 889.4 89.668 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 826 1 5 15 4 24 3.685 13055.564 687.0 617.7 62.283 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 827 1 9 11 8 24 3.685 13055.564 14.8 13.3 1.345 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 828 1 9 13 4 24 3.685 13055.564 1087.9 978.2 98.627 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 829 1 11 9 8 24 3.685 13055.564 1968.5 1770.1 178.466 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 830 1 11 12 1 24 3.685 13055.564 738.1 663.7 66.919 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 831 1 12 11 1 24 3.685 13055.564 2338.7 2102.9 212.023 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 832 1 13 9 4 24 3.685 13055.564 4754.7 4275.4 431.060 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 833 1 15 5 4 24 3.685 13055.564 4097.0 3684.0 371.434 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 834 1 16 3 1 24 3.685 13055.564 1942.6 1746.8 176.119 3.685 0.000 0.000 0.628483 0.165149 0.068928 1.000000 - 835 1 8 14 2 24 3.713 13104.925 531.3 388.1 107.172 3.713 0.000 0.000 0.630860 0.164492 0.067996 1.000000 - 836 1 10 10 8 24 3.713 13104.925 852.1 622.4 171.872 3.713 0.000 0.000 0.630860 0.164492 0.067996 1.000000 - 837 1 14 8 2 24 3.713 13104.925 3530.1 2578.4 712.043 3.713 0.000 0.000 0.630860 0.164492 0.067996 1.000000 - 838 1 16 2 2 24 3.713 13104.925 475.4 347.2 95.891 3.713 0.000 0.000 0.630860 0.164492 0.067996 1.000000 - 839 1 6 15 1 24 3.741 13154.848 3494.1 1985.7 1036.139 3.741 0.000 0.000 0.633263 0.163832 0.067071 1.000000 - 840 1 10 9 9 24 3.741 13154.848 74.0 42.0 21.933 3.741 0.000 0.000 0.633263 0.163832 0.067071 1.000000 + 781 1 12 12 0 12 3.404 12547.009 3717.6 4150.4 632.865 3.404 0.000 0.000 0.604002 0.172217 0.079647 1.000000 + 782 1 16 4 4 24 3.404 12547.009 3489.7 3896.0 594.072 3.404 0.000 0.000 0.604002 0.172217 0.079647 1.000000 + 783 1 6 15 5 24 3.427 12590.805 1207.2 1439.1 192.568 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 784 1 9 13 6 24 3.427 12590.805 430.6 513.3 68.685 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 785 1 9 14 3 24 3.427 12590.805 7027.9 8378.1 1121.096 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 786 1 13 9 6 24 3.427 12590.805 1097.8 1308.7 175.127 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 787 1 14 9 3 24 3.427 12590.805 1939.0 2311.6 309.317 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 788 1 15 6 5 24 3.427 12590.805 181.8 216.8 29.008 3.427 0.000 0.000 0.606110 0.171585 0.078637 1.000000 + 789 1 5 16 1 24 3.476 12679.786 265.4 390.3 109.927 3.476 0.000 0.000 0.610394 0.170316 0.076639 1.000000 + 790 1 8 13 7 24 3.476 12679.786 1274.6 1874.4 527.939 3.476 0.000 0.000 0.610394 0.170316 0.076639 1.000000 + 791 1 13 8 7 24 3.476 12679.786 658.6 968.5 272.805 3.476 0.000 0.000 0.610394 0.170316 0.076639 1.000000 + 792 1 16 5 1 24 3.476 12679.786 1323.5 1946.3 548.191 3.476 0.000 0.000 0.610394 0.170316 0.076639 1.000000 + 793 1 10 12 6 24 3.501 12724.990 548.9 623.0 324.631 3.501 0.000 0.000 0.612570 0.169678 0.075651 1.000000 + 794 1 12 10 6 24 3.501 12724.990 1056.7 1199.4 624.968 3.501 0.000 0.000 0.612570 0.169678 0.075651 1.000000 + 795 1 7 15 2 24 3.526 12770.682 3463.4 2595.0 368.842 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 796 1 9 14 1 24 3.526 12770.682 1925.4 1442.6 205.044 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 797 1 10 13 3 24 3.526 12770.682 2416.8 1810.9 257.387 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 798 1 11 11 6 24 3.526 12770.682 2091.1 1566.8 222.692 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 799 1 13 10 3 24 3.526 12770.682 843.8 632.2 89.857 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 800 1 14 9 1 24 3.526 12770.682 296.6 222.3 31.592 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 801 1 15 7 2 24 3.526 12770.682 3914.7 2933.2 416.903 3.526 0.000 0.000 0.614769 0.169038 0.074669 1.000000 + 802 1 4 16 2 24 3.551 12816.869 1042.6 1037.2 277.407 3.551 0.000 0.000 0.616993 0.168395 0.073695 1.000000 + 803 1 8 14 4 24 3.551 12816.869 330.1 328.4 87.835 3.551 0.000 0.000 0.616993 0.168395 0.073695 1.000000 + 804 1 14 8 4 24 3.551 12816.869 1628.4 1620.0 433.284 3.551 0.000 0.000 0.616993 0.168395 0.073695 1.000000 + 805 1 16 4 2 24 3.551 12816.869 941.3 936.4 250.458 3.551 0.000 0.000 0.616993 0.168395 0.073695 1.000000 + 806 1 7 15 0 12 3.577 12863.561 4.9 4.9 0.841 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 807 1 9 12 7 24 3.577 12863.561 2604.4 2584.1 443.601 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 808 1 11 12 3 24 3.577 12863.561 163.5 162.3 27.853 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 809 1 12 9 7 24 3.577 12863.561 126.9 126.0 21.622 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 810 1 12 11 3 24 3.577 12863.561 3362.4 3336.2 572.712 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 811 1 15 7 0 12 3.577 12863.561 365.0 362.1 62.165 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 812 1 16 3 3 24 3.577 12863.561 1254.7 1244.9 213.706 3.577 0.000 0.000 0.619241 0.167751 0.072728 1.000000 + 813 1 4 16 0 12 3.604 12910.767 638.8 637.6 157.049 3.604 0.000 0.000 0.621513 0.167103 0.071767 1.000000 + 814 1 12 8 8 24 3.604 12910.767 2802.9 2797.6 689.065 3.604 0.000 0.000 0.621513 0.167103 0.071767 1.000000 + 815 1 16 4 0 12 3.604 12910.767 1363.9 1361.3 335.288 3.604 0.000 0.000 0.621513 0.167103 0.071767 1.000000 + 816 1 6 15 3 24 3.630 12958.495 994.8 159.7 189.335 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 817 1 7 14 5 24 3.630 12958.495 188.1 30.2 35.805 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 818 1 10 11 7 24 3.630 12958.495 607.2 97.5 115.572 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 819 1 10 13 1 24 3.630 12958.495 178.5 28.7 33.969 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 820 1 11 10 7 24 3.630 12958.495 2493.5 400.3 474.593 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 821 1 13 10 1 24 3.630 12958.495 2989.1 479.9 568.922 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 822 1 14 7 5 24 3.630 12958.495 350.0 56.2 66.618 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 823 1 15 6 3 24 3.630 12958.495 33.4 5.4 6.363 3.630 0.000 0.000 0.623811 0.166454 0.070814 1.000000 + 824 1 14 6 6 24 3.658 13006.760 75.0 0.0 149.471 3.658 0.000 0.000 0.626134 0.165802 0.069868 1.000000 + 825 1 3 16 1 24 3.685 13055.564 989.3 889.7 89.678 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 826 1 5 15 4 24 3.685 13055.564 687.4 618.2 62.315 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 827 1 9 11 8 24 3.685 13055.564 14.8 13.4 1.346 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 828 1 9 13 4 24 3.685 13055.564 1088.1 978.6 98.641 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 829 1 11 9 8 24 3.685 13055.564 1968.8 1770.6 178.477 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 830 1 11 12 1 24 3.685 13055.564 738.3 664.0 66.927 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 831 1 12 11 1 24 3.685 13055.564 2339.8 2104.2 212.104 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 832 1 13 9 4 24 3.685 13055.564 4756.5 4277.6 431.184 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 833 1 15 5 4 24 3.685 13055.564 4098.7 3686.0 371.552 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 834 1 16 3 1 24 3.685 13055.564 1943.0 1747.4 176.134 3.685 0.000 0.000 0.628483 0.165147 0.068928 1.000000 + 835 1 8 14 2 24 3.713 13104.925 531.6 388.4 107.194 3.713 0.000 0.000 0.630860 0.164490 0.067996 1.000000 + 836 1 10 10 8 24 3.713 13104.925 852.6 623.0 171.938 3.713 0.000 0.000 0.630860 0.164490 0.067996 1.000000 + 837 1 14 8 2 24 3.713 13104.925 3531.7 2580.4 712.187 3.713 0.000 0.000 0.630860 0.164490 0.067996 1.000000 + 838 1 16 2 2 24 3.713 13104.925 475.8 347.6 95.949 3.713 0.000 0.000 0.630860 0.164490 0.067996 1.000000 + 839 1 6 15 1 24 3.741 13154.848 3495.5 1988.4 1036.386 3.741 0.000 0.000 0.633263 0.163831 0.067071 1.000000 + 840 1 10 9 9 24 3.741 13154.848 74.0 42.1 21.932 3.741 0.000 0.000 0.633263 0.163831 0.067071 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 841 1 15 6 1 24 3.741 13154.848 44.3 25.2 13.146 3.741 0.000 0.000 0.633263 0.163832 0.067071 1.000000 - 842 1 2 16 0 12 3.770 13205.347 893.6 605.0 142.345 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 843 1 8 14 0 12 3.770 13205.347 258.0 174.7 41.100 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 844 1 10 12 4 24 3.770 13205.347 1364.6 923.8 217.359 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 845 1 12 10 4 24 3.770 13205.347 250.9 169.9 39.964 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 846 1 14 8 0 12 3.770 13205.347 2387.1 1616.1 380.243 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 847 1 16 2 0 12 3.770 13205.347 3237.3 2191.7 515.659 3.770 0.000 0.000 0.635694 0.163170 0.066153 1.000000 - 848 1 8 13 5 24 3.799 13256.431 3948.9 0.0 921.454 3.799 0.000 0.000 0.638153 0.162506 0.065242 1.000000 - 849 1 11 11 4 24 3.799 13256.431 7.1 0.0 1.666 3.799 0.000 0.000 0.638153 0.162506 0.065242 1.000000 - 850 1 13 8 5 24 3.799 13256.431 231.9 0.0 54.113 3.799 0.000 0.000 0.638153 0.162506 0.065242 1.000000 - 851 1 16 1 1 24 3.799 13256.431 494.8 0.0 115.446 3.799 0.000 0.000 0.638153 0.162506 0.065242 1.000000 - 852 1 16 0 0 6 3.829 13308.114 2842.5 2381.7 1035.529 3.829 0.000 0.000 0.640641 0.161839 0.064338 1.000000 - 853 1 5 15 2 24 3.859 13360.405 2001.9 3173.9 381.221 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 854 1 7 13 6 24 3.859 13360.405 1704.1 2701.6 324.496 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 855 1 7 14 3 24 3.859 13360.405 2223.0 3524.3 423.315 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 856 1 9 13 2 24 3.859 13360.405 570.1 903.8 108.560 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 857 1 13 7 6 24 3.859 13360.405 188.1 298.2 35.812 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 858 1 13 9 2 24 3.859 13360.405 199.8 316.8 38.047 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 859 1 14 7 3 24 3.859 13360.405 1596.6 2531.2 304.028 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 860 1 15 5 2 24 3.859 13360.405 150.3 238.2 28.617 3.859 0.000 0.000 0.643158 0.161169 0.063441 1.000000 - 861 1 4 15 3 24 3.921 13466.864 1130.8 1194.2 119.909 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 862 1 5 15 0 12 3.921 13466.864 3938.0 4158.9 417.593 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 863 1 9 12 5 24 3.921 13466.864 3084.5 3257.5 327.080 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 864 1 9 13 0 12 3.921 13466.864 3563.7 3763.6 377.896 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 865 1 12 9 5 24 3.921 13466.864 1568.5 1656.5 166.324 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 866 1 13 9 0 12 3.921 13466.864 103.3 109.1 10.955 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 867 1 15 4 3 24 3.921 13466.864 377.7 398.9 40.050 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 868 1 15 5 0 12 3.921 13466.864 144.3 152.4 15.303 3.921 0.000 0.000 0.648283 0.159821 0.061668 1.000000 - 869 1 6 14 4 24 3.952 13521.058 1034.2 945.7 111.775 3.952 0.000 0.000 0.650892 0.159144 0.060792 1.000000 - 870 1 10 12 2 24 3.952 13521.058 7635.9 6982.7 825.311 3.952 0.000 0.000 0.650892 0.159144 0.060792 1.000000 - 871 1 12 10 2 24 3.952 13521.058 839.4 767.6 90.729 3.952 0.000 0.000 0.650892 0.159144 0.060792 1.000000 - 872 1 14 6 4 24 3.952 13521.058 1757.9 1607.5 190.003 3.952 0.000 0.000 0.650892 0.159144 0.060792 1.000000 - 873 1 7 14 1 24 3.985 13575.908 2693.5 2807.9 329.506 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 874 1 10 11 5 24 3.985 13575.908 660.7 688.7 80.822 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 875 1 11 10 5 24 3.985 13575.908 408.0 425.3 49.913 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 876 1 11 11 2 24 3.985 13575.908 3677.2 3833.4 449.842 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 877 1 14 5 5 24 3.985 13575.908 1277.7 1332.0 156.308 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 878 1 14 7 1 24 3.985 13575.908 1698.6 1770.8 207.799 3.985 0.000 0.000 0.653532 0.158463 0.059923 1.000000 - 879 1 8 12 6 24 4.017 13631.435 823.0 1423.1 253.710 4.017 0.000 0.000 0.656205 0.157780 0.059062 1.000000 - 880 1 10 12 0 12 4.017 13631.435 13.7 23.7 4.217 4.017 0.000 0.000 0.656205 0.157780 0.059062 1.000000 - 881 1 12 8 6 24 4.017 13631.435 1862.4 3220.2 574.102 4.017 0.000 0.000 0.656205 0.157780 0.059062 1.000000 - 882 1 12 10 0 12 4.017 13631.435 376.4 650.7 116.014 4.017 0.000 0.000 0.656205 0.157780 0.059062 1.000000 - 883 1 4 15 1 24 4.050 13687.647 286.0 345.3 53.548 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 884 1 8 13 3 24 4.050 13687.647 166.2 200.7 31.126 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 885 1 11 11 0 12 4.050 13687.647 341.1 411.8 63.862 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 886 1 12 7 7 24 4.050 13687.647 2327.8 2810.2 435.830 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 887 1 13 8 3 24 4.050 13687.647 1253.2 1512.9 234.639 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 888 1 15 4 1 24 4.050 13687.647 4200.2 5070.6 786.391 4.050 0.000 0.000 0.658911 0.157094 0.058207 1.000000 - 889 1 3 15 2 24 4.119 13802.190 940.5 908.2 151.564 4.119 0.000 0.000 0.664425 0.155713 0.056518 1.000000 - 890 1 9 11 6 24 4.119 13802.190 1094.3 1056.8 176.352 4.119 0.000 0.000 0.664425 0.155713 0.056518 1.000000 - 891 1 11 9 6 24 4.119 13802.190 1141.8 1102.6 184.004 4.119 0.000 0.000 0.664425 0.155713 0.056518 1.000000 - 892 1 15 3 2 24 4.119 13802.190 5322.0 5139.5 857.673 4.119 0.000 0.000 0.664425 0.155713 0.056518 1.000000 - 893 1 6 14 2 24 4.153 13860.550 1355.1 1198.9 369.448 4.153 0.000 0.000 0.667235 0.155018 0.055685 1.000000 - 894 1 10 10 6 24 4.153 13860.550 376.4 333.0 102.620 4.153 0.000 0.000 0.667235 0.155018 0.055685 1.000000 - 895 1 14 6 2 24 4.153 13860.550 1593.6 1409.8 434.469 4.153 0.000 0.000 0.667235 0.155018 0.055685 1.000000 - 896 1 3 15 0 12 4.189 13919.657 122.6 115.8 13.365 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 897 1 7 13 4 24 4.189 13919.657 7407.2 6997.4 807.582 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 898 1 8 11 7 24 4.189 13919.657 519.9 491.2 56.685 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 899 1 8 13 1 24 4.189 13919.657 1244.2 1175.4 135.651 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 900 1 9 12 3 24 4.189 13919.657 28.7 27.1 3.129 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 + 841 1 15 6 1 24 3.741 13154.848 44.3 25.2 13.143 3.741 0.000 0.000 0.633263 0.163831 0.067071 1.000000 + 842 1 2 16 0 12 3.770 13205.347 893.9 605.5 142.376 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 843 1 8 14 0 12 3.770 13205.347 258.3 174.9 41.139 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 844 1 10 12 4 24 3.770 13205.347 1364.8 924.4 217.365 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 845 1 12 10 4 24 3.770 13205.347 250.9 170.0 39.967 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 846 1 14 8 0 12 3.770 13205.347 2387.9 1617.4 380.323 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 847 1 16 2 0 12 3.770 13205.347 3238.7 2193.6 515.818 3.770 0.000 0.000 0.635694 0.163169 0.066153 1.000000 + 848 1 8 13 5 24 3.799 13256.431 3950.6 0.0 921.699 3.799 0.000 0.000 0.638153 0.162504 0.065242 1.000000 + 849 1 11 11 4 24 3.799 13256.431 7.1 0.0 1.666 3.799 0.000 0.000 0.638153 0.162504 0.065242 1.000000 + 850 1 13 8 5 24 3.799 13256.431 232.0 0.0 54.133 3.799 0.000 0.000 0.638153 0.162504 0.065242 1.000000 + 851 1 16 1 1 24 3.799 13256.431 494.8 0.0 115.450 3.799 0.000 0.000 0.638153 0.162504 0.065242 1.000000 + 852 1 16 0 0 6 3.829 13308.114 2843.3 2384.5 1035.770 3.829 0.000 0.000 0.640641 0.161837 0.064338 1.000000 + 853 1 5 15 2 24 3.859 13360.405 2002.0 3174.7 381.236 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 854 1 7 13 6 24 3.859 13360.405 1704.4 2702.8 324.573 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 855 1 7 14 3 24 3.859 13360.405 2223.6 3526.1 423.437 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 856 1 9 13 2 24 3.859 13360.405 570.2 904.3 108.589 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 857 1 13 7 6 24 3.859 13360.405 188.2 298.5 35.841 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 858 1 13 9 2 24 3.859 13360.405 199.7 316.7 38.034 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 859 1 14 7 3 24 3.859 13360.405 1597.1 2532.7 304.146 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 860 1 15 5 2 24 3.859 13360.405 150.3 238.4 28.626 3.859 0.000 0.000 0.643158 0.161167 0.063441 1.000000 + 861 1 4 15 3 24 3.921 13466.864 1131.4 1195.0 119.968 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 862 1 5 15 0 12 3.921 13466.864 3939.6 4161.0 417.742 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 863 1 9 12 5 24 3.921 13466.864 3085.3 3258.7 327.158 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 864 1 9 13 0 12 3.921 13466.864 3564.1 3764.4 377.925 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 865 1 12 9 5 24 3.921 13466.864 1569.1 1657.3 166.387 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 866 1 13 9 0 12 3.921 13466.864 103.4 109.2 10.962 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 867 1 15 4 3 24 3.921 13466.864 377.8 399.0 40.057 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 868 1 15 5 0 12 3.921 13466.864 144.3 152.4 15.299 3.921 0.000 0.000 0.648283 0.159820 0.061668 1.000000 + 869 1 6 14 4 24 3.952 13521.058 1034.6 946.2 111.816 3.952 0.000 0.000 0.650892 0.159142 0.060792 1.000000 + 870 1 10 12 2 24 3.952 13521.058 7639.1 6986.0 825.578 3.952 0.000 0.000 0.650892 0.159142 0.060792 1.000000 + 871 1 12 10 2 24 3.952 13521.058 839.7 767.9 90.745 3.952 0.000 0.000 0.650892 0.159142 0.060792 1.000000 + 872 1 14 6 4 24 3.952 13521.058 1758.2 1607.8 190.007 3.952 0.000 0.000 0.650892 0.159142 0.060792 1.000000 + 873 1 7 14 1 24 3.985 13575.908 2694.5 2809.4 329.614 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 874 1 10 11 5 24 3.985 13575.908 660.8 689.0 80.838 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 875 1 11 10 5 24 3.985 13575.908 408.1 425.5 49.919 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 876 1 11 11 2 24 3.985 13575.908 3678.0 3834.8 449.920 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 877 1 14 5 5 24 3.985 13575.908 1278.3 1332.8 156.367 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 878 1 14 7 1 24 3.985 13575.908 1699.0 1771.4 207.834 3.985 0.000 0.000 0.653532 0.158462 0.059923 1.000000 + 879 1 8 12 6 24 4.017 13631.435 823.4 1424.0 253.801 4.017 0.000 0.000 0.656205 0.157778 0.059062 1.000000 + 880 1 10 12 0 12 4.017 13631.435 13.7 23.7 4.225 4.017 0.000 0.000 0.656205 0.157778 0.059062 1.000000 + 881 1 12 8 6 24 4.017 13631.435 1862.9 3221.7 574.213 4.017 0.000 0.000 0.656205 0.157778 0.059062 1.000000 + 882 1 12 10 0 12 4.017 13631.435 376.5 651.1 116.043 4.017 0.000 0.000 0.656205 0.157778 0.059062 1.000000 + 883 1 4 15 1 24 4.050 13687.647 286.0 345.3 53.538 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 884 1 8 13 3 24 4.050 13687.647 166.5 201.0 31.161 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 885 1 11 11 0 12 4.050 13687.647 341.2 411.9 63.867 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 886 1 12 7 7 24 4.050 13687.647 2328.7 2811.7 435.939 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 887 1 13 8 3 24 4.050 13687.647 1253.7 1513.8 234.708 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 888 1 15 4 1 24 4.050 13687.647 4201.8 5073.5 786.606 4.050 0.000 0.000 0.658911 0.157092 0.058207 1.000000 + 889 1 3 15 2 24 4.119 13802.190 940.9 908.8 151.623 4.119 0.000 0.000 0.664425 0.155712 0.056518 1.000000 + 890 1 9 11 6 24 4.119 13802.190 1095.0 1057.7 176.452 4.119 0.000 0.000 0.664425 0.155712 0.056518 1.000000 + 891 1 11 9 6 24 4.119 13802.190 1142.0 1103.1 184.030 4.119 0.000 0.000 0.664425 0.155712 0.056518 1.000000 + 892 1 15 3 2 24 4.119 13802.190 5323.5 5142.0 857.841 4.119 0.000 0.000 0.664425 0.155712 0.056518 1.000000 + 893 1 6 14 2 24 4.153 13860.550 1355.8 1199.9 369.587 4.153 0.000 0.000 0.667235 0.155017 0.055685 1.000000 + 894 1 10 10 6 24 4.153 13860.550 376.4 333.1 102.610 4.153 0.000 0.000 0.667235 0.155017 0.055685 1.000000 + 895 1 14 6 2 24 4.153 13860.550 1594.2 1410.9 434.574 4.153 0.000 0.000 0.667235 0.155017 0.055685 1.000000 + 896 1 3 15 0 12 4.189 13919.657 122.6 115.8 13.365 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 897 1 7 13 4 24 4.189 13919.657 7409.7 7000.9 807.787 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 898 1 8 11 7 24 4.189 13919.657 520.0 491.3 56.694 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 899 1 8 13 1 24 4.189 13919.657 1245.0 1176.3 135.721 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 900 1 9 12 3 24 4.189 13919.657 28.7 27.1 3.128 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 901 1 11 8 7 24 4.189 13919.657 614.1 580.2 66.957 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 902 1 12 9 3 24 4.189 13919.657 751.9 710.3 81.975 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 903 1 13 7 4 24 4.189 13919.657 1319.0 1246.0 143.801 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 904 1 13 8 1 24 4.189 13919.657 465.1 439.3 50.704 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 905 1 15 3 0 12 4.189 13919.657 1454.5 1374.0 158.579 4.189 0.000 0.000 0.670080 0.154321 0.054858 1.000000 - 906 1 6 14 0 12 4.225 13979.527 267.7 219.1 237.671 4.225 0.000 0.000 0.672962 0.153620 0.054038 1.000000 - 907 1 14 6 0 12 4.225 13979.527 50.9 41.6 45.146 4.225 0.000 0.000 0.672962 0.153620 0.054038 1.000000 - 908 1 2 15 1 24 4.262 14040.176 3441.6 3322.8 201.216 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 909 1 5 14 3 24 4.262 14040.176 2327.5 2247.1 136.077 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 910 1 6 13 5 24 4.262 14040.176 1588.9 1534.1 92.898 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 911 1 9 10 7 24 4.262 14040.176 4794.0 4628.5 280.282 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 912 1 10 9 7 24 4.262 14040.176 50.6 48.9 2.961 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 913 1 10 11 3 24 4.262 14040.176 724.7 699.7 42.371 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 914 1 11 10 3 24 4.262 14040.176 3329.5 3214.6 194.659 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 915 1 13 6 5 24 4.262 14040.176 7051.8 6808.4 412.285 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 916 1 14 5 3 24 4.262 14040.176 2396.0 2313.3 140.083 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 917 1 15 2 1 24 4.262 14040.176 767.3 740.8 44.859 4.262 0.000 0.000 0.675882 0.152917 0.053226 1.000000 - 918 1 10 8 8 24 4.299 14101.621 4048.0 3958.1 432.300 4.299 0.000 0.000 0.678840 0.152210 0.052420 1.000000 - 919 1 14 4 4 24 4.299 14101.621 6529.5 6384.5 697.305 4.299 0.000 0.000 0.678840 0.152210 0.052420 1.000000 - 920 1 1 15 0 12 4.337 14163.881 4.3 5.6 1.222 4.337 0.000 0.000 0.681837 0.151500 0.051622 1.000000 - 921 1 9 9 8 24 4.337 14163.881 737.3 956.1 210.128 4.337 0.000 0.000 0.681837 0.151500 0.051622 1.000000 - 922 1 9 12 1 24 4.337 14163.881 914.7 1186.2 260.683 4.337 0.000 0.000 0.681837 0.151500 0.051622 1.000000 - 923 1 12 9 1 24 4.337 14163.881 2310.6 2996.5 658.544 4.337 0.000 0.000 0.681837 0.151500 0.051622 1.000000 - 924 1 15 1 0 12 4.337 14163.881 193.6 251.0 55.170 4.337 0.000 0.000 0.681837 0.151500 0.051622 1.000000 - 925 1 8 12 4 24 4.376 14226.972 56.0 0.0 129.839 4.376 0.000 0.000 0.684874 0.150787 0.050830 1.000000 - 926 1 12 8 4 24 4.376 14226.972 57.4 0.0 132.862 4.376 0.000 0.000 0.684874 0.150787 0.050830 1.000000 - 927 1 5 14 1 24 4.415 14290.914 2247.4 2228.7 152.449 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 928 1 7 13 2 24 4.415 14290.914 117.5 116.5 7.969 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 929 1 10 11 1 24 4.415 14290.914 18000.0 17850.3 1221.009 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 930 1 11 10 1 24 4.415 14290.914 3427.0 3398.5 232.468 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 931 1 13 7 2 24 4.415 14290.914 3109.3 3083.4 210.916 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 932 1 14 5 1 24 4.415 14290.914 268.4 266.2 18.210 4.415 0.000 0.000 0.687952 0.150071 0.050046 1.000000 - 933 1 7 12 5 24 4.496 14421.426 1310.7 1137.0 95.146 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 934 1 7 13 0 12 4.496 14421.426 6.1 5.2 0.439 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 935 1 9 11 4 24 4.496 14421.426 3650.7 3166.9 265.017 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 936 1 11 9 4 24 4.496 14421.426 8017.8 6955.2 582.035 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 937 1 12 7 5 24 4.496 14421.426 5904.7 5122.1 428.637 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 938 1 13 7 0 12 4.496 14421.426 112.3 97.4 8.153 4.496 0.000 0.000 0.694235 0.148629 0.048498 1.000000 - 939 1 4 14 2 24 4.538 14488.040 62.6 70.6 8.152 4.538 0.000 0.000 0.697442 0.147903 0.047735 1.000000 - 940 1 10 10 4 24 4.538 14488.040 4928.0 5560.7 642.175 4.538 0.000 0.000 0.697442 0.147903 0.047735 1.000000 - 941 1 12 6 6 24 4.538 14488.040 1626.7 1835.6 211.982 4.538 0.000 0.000 0.697442 0.147903 0.047735 1.000000 - 942 1 14 4 2 24 4.538 14488.040 1310.3 1478.5 170.743 4.538 0.000 0.000 0.697442 0.147903 0.047735 1.000000 - 943 1 6 13 3 24 4.580 14555.582 1193.6 947.3 160.268 4.580 0.000 0.000 0.700693 0.147173 0.046978 1.000000 - 944 1 13 6 3 24 4.580 14555.582 1791.4 1421.8 240.534 4.580 0.000 0.000 0.700693 0.147173 0.046978 1.000000 - 945 1 14 3 3 24 4.580 14555.582 4603.5 3653.6 618.102 4.580 0.000 0.000 0.700693 0.147173 0.046978 1.000000 - 946 1 4 14 0 12 4.624 14624.080 6701.4 7171.2 760.929 4.624 0.000 0.000 0.703990 0.146441 0.046229 1.000000 - 947 1 8 12 2 24 4.624 14624.080 426.9 456.9 48.478 4.624 0.000 0.000 0.703990 0.146441 0.046229 1.000000 - 948 1 12 8 2 24 4.624 14624.080 2225.3 2381.3 252.681 4.624 0.000 0.000 0.703990 0.146441 0.046229 1.000000 - 949 1 14 4 0 12 4.624 14624.080 802.3 858.5 91.098 4.624 0.000 0.000 0.703990 0.146441 0.046229 1.000000 - 950 1 5 13 4 24 4.668 14693.553 2561.7 2068.8 623.055 4.668 0.000 0.000 0.707335 0.145704 0.045487 1.000000 - 951 1 8 11 5 24 4.668 14693.553 972.2 785.2 236.467 4.668 0.000 0.000 0.707335 0.145704 0.045487 1.000000 - 952 1 11 8 5 24 4.668 14693.553 175.1 141.4 42.589 4.668 0.000 0.000 0.707335 0.145704 0.045487 1.000000 - 953 1 13 5 4 24 4.668 14693.553 393.1 317.4 95.599 4.668 0.000 0.000 0.707335 0.145704 0.045487 1.000000 - 954 1 8 12 0 12 4.713 14764.026 703.4 0.0 526.952 4.713 0.000 0.000 0.710727 0.144965 0.044752 1.000000 - 955 1 12 8 0 12 4.713 14764.026 129.9 0.0 97.315 4.713 0.000 0.000 0.710727 0.144965 0.044752 1.000000 - 956 1 3 14 1 24 4.758 14835.523 6999.6 6537.8 332.169 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 957 1 6 13 1 24 4.758 14835.523 5978.1 5583.7 283.692 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 958 1 7 11 6 24 4.758 14835.523 2331.9 2178.0 110.658 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 959 1 9 10 5 24 4.758 14835.523 3906.9 3649.1 185.400 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 960 1 9 11 2 24 4.758 14835.523 35.7 33.4 1.695 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 + 901 1 11 8 7 24 4.189 13919.657 614.1 580.2 66.948 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 902 1 12 9 3 24 4.189 13919.657 752.3 710.8 82.014 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 903 1 13 7 4 24 4.189 13919.657 1319.4 1246.6 143.837 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 904 1 13 8 1 24 4.189 13919.657 465.3 439.6 50.725 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 905 1 15 3 0 12 4.189 13919.657 1454.7 1374.4 158.583 4.189 0.000 0.000 0.670080 0.154319 0.054858 1.000000 + 906 1 6 14 0 12 4.225 13979.527 267.8 219.5 237.769 4.225 0.000 0.000 0.672962 0.153619 0.054038 1.000000 + 907 1 14 6 0 12 4.225 13979.527 50.9 41.7 45.142 4.225 0.000 0.000 0.672962 0.153619 0.054038 1.000000 + 908 1 2 15 1 24 4.262 14040.176 3442.8 3324.3 201.280 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 909 1 5 14 3 24 4.262 14040.176 2327.9 2247.8 136.098 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 910 1 6 13 5 24 4.262 14040.176 1589.3 1534.5 92.913 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 911 1 9 10 7 24 4.262 14040.176 4795.5 4630.4 280.364 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 912 1 10 9 7 24 4.262 14040.176 50.7 48.9 2.964 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 913 1 10 11 3 24 4.262 14040.176 725.1 700.2 42.395 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 914 1 11 10 3 24 4.262 14040.176 3329.9 3215.2 194.677 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 915 1 13 6 5 24 4.262 14040.176 7053.7 6810.8 412.383 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 916 1 14 5 3 24 4.262 14040.176 2396.8 2314.3 140.127 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 917 1 15 2 1 24 4.262 14040.176 767.4 741.0 44.866 4.262 0.000 0.000 0.675882 0.152915 0.053226 1.000000 + 918 1 10 8 8 24 4.299 14101.621 4049.3 3959.9 432.400 4.299 0.000 0.000 0.678840 0.152208 0.052420 1.000000 + 919 1 14 4 4 24 4.299 14101.621 6531.8 6387.6 697.493 4.299 0.000 0.000 0.678840 0.152208 0.052420 1.000000 + 920 1 1 15 0 12 4.337 14163.881 4.3 5.6 1.224 4.337 0.000 0.000 0.681837 0.151499 0.051622 1.000000 + 921 1 9 9 8 24 4.337 14163.881 737.4 956.8 210.170 4.337 0.000 0.000 0.681837 0.151499 0.051622 1.000000 + 922 1 9 12 1 24 4.337 14163.881 914.8 1186.9 260.729 4.337 0.000 0.000 0.681837 0.151499 0.051622 1.000000 + 923 1 12 9 1 24 4.337 14163.881 2310.9 2998.5 658.662 4.337 0.000 0.000 0.681837 0.151499 0.051622 1.000000 + 924 1 15 1 0 12 4.337 14163.881 193.8 251.5 55.242 4.337 0.000 0.000 0.681837 0.151499 0.051622 1.000000 + 925 1 8 12 4 24 4.376 14226.972 56.0 0.0 129.800 4.376 0.000 0.000 0.684874 0.150786 0.050830 1.000000 + 926 1 12 8 4 24 4.376 14226.972 57.4 0.0 132.950 4.376 0.000 0.000 0.684874 0.150786 0.050830 1.000000 + 927 1 5 14 1 24 4.415 14290.914 2247.7 2229.3 152.467 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 928 1 7 13 2 24 4.415 14290.914 117.4 116.5 7.967 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 929 1 10 11 1 24 4.415 14290.914 18005.7 17858.1 1221.346 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 930 1 11 10 1 24 4.415 14290.914 3428.0 3399.9 232.526 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 931 1 13 7 2 24 4.415 14290.914 3110.3 3084.8 210.978 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 932 1 14 5 1 24 4.415 14290.914 268.5 266.3 18.215 4.415 0.000 0.000 0.687952 0.150069 0.050046 1.000000 + 933 1 7 12 5 24 4.496 14421.426 1310.6 1137.0 95.132 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 934 1 7 13 0 12 4.496 14421.426 6.0 5.2 0.439 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 935 1 9 11 4 24 4.496 14421.426 3652.2 3168.4 265.096 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 936 1 11 9 4 24 4.496 14421.426 8021.1 6958.7 582.217 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 937 1 12 7 5 24 4.496 14421.426 5906.6 5124.3 428.740 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 938 1 13 7 0 12 4.496 14421.426 112.3 97.4 8.152 4.496 0.000 0.000 0.694235 0.148627 0.048498 1.000000 + 939 1 4 14 2 24 4.538 14488.040 62.5 70.5 8.138 4.538 0.000 0.000 0.697442 0.147901 0.047735 1.000000 + 940 1 10 10 4 24 4.538 14488.040 4929.5 5562.7 642.260 4.538 0.000 0.000 0.697442 0.147901 0.047735 1.000000 + 941 1 12 6 6 24 4.538 14488.040 1627.8 1836.9 212.089 4.538 0.000 0.000 0.697442 0.147901 0.047735 1.000000 + 942 1 14 4 2 24 4.538 14488.040 1311.1 1479.6 170.828 4.538 0.000 0.000 0.697442 0.147901 0.047735 1.000000 + 943 1 6 13 3 24 4.580 14555.582 1194.0 947.9 160.304 4.580 0.000 0.000 0.700693 0.147172 0.046978 1.000000 + 944 1 13 6 3 24 4.580 14555.582 1792.4 1423.0 240.647 4.580 0.000 0.000 0.700693 0.147172 0.046978 1.000000 + 945 1 14 3 3 24 4.580 14555.582 4604.5 3655.5 618.197 4.580 0.000 0.000 0.700693 0.147172 0.046978 1.000000 + 946 1 4 14 0 12 4.624 14624.080 6703.4 7175.0 761.149 4.624 0.000 0.000 0.703990 0.146439 0.046229 1.000000 + 947 1 8 12 2 24 4.624 14624.080 427.0 457.0 48.480 4.624 0.000 0.000 0.703990 0.146439 0.046229 1.000000 + 948 1 12 8 2 24 4.624 14624.080 2225.6 2382.2 252.711 4.624 0.000 0.000 0.703990 0.146439 0.046229 1.000000 + 949 1 14 4 0 12 4.624 14624.080 802.7 859.2 91.149 4.624 0.000 0.000 0.703990 0.146439 0.046229 1.000000 + 950 1 5 13 4 24 4.668 14693.553 2561.8 2070.7 623.163 4.668 0.000 0.000 0.707335 0.145703 0.045487 1.000000 + 951 1 8 11 5 24 4.668 14693.553 972.6 786.2 236.590 4.668 0.000 0.000 0.707335 0.145703 0.045487 1.000000 + 952 1 11 8 5 24 4.668 14693.553 175.1 141.6 42.603 4.668 0.000 0.000 0.707335 0.145703 0.045487 1.000000 + 953 1 13 5 4 24 4.668 14693.553 392.9 317.6 95.575 4.668 0.000 0.000 0.707335 0.145703 0.045487 1.000000 + 954 1 8 12 0 12 4.713 14764.026 703.6 0.0 527.083 4.713 0.000 0.000 0.710727 0.144963 0.044752 1.000000 + 955 1 12 8 0 12 4.713 14764.026 130.0 0.0 97.359 4.713 0.000 0.000 0.710727 0.144963 0.044752 1.000000 + 956 1 3 14 1 24 4.758 14835.523 7001.7 6540.5 332.261 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 957 1 6 13 1 24 4.758 14835.523 5980.1 5586.1 283.781 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 958 1 7 11 6 24 4.758 14835.523 2332.1 2178.4 110.667 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 959 1 9 10 5 24 4.758 14835.523 3908.5 3651.0 185.475 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 960 1 9 11 2 24 4.758 14835.523 35.7 33.4 1.696 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 961 1 10 9 5 24 4.758 14835.523 6646.0 6207.5 315.386 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 962 1 11 7 6 24 4.758 14835.523 90.3 84.4 4.286 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 963 1 11 9 2 24 4.758 14835.523 1210.1 1130.3 57.428 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 964 1 13 6 1 24 4.758 14835.523 745.2 696.1 35.365 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 965 1 14 3 1 24 4.758 14835.523 3045.8 2844.9 144.541 4.758 0.000 0.000 0.714169 0.144221 0.044024 1.000000 - 966 1 10 10 2 24 4.805 14908.069 378.5 383.1 41.088 4.805 0.000 0.000 0.717661 0.143474 0.043302 1.000000 - 967 1 14 2 2 24 4.805 14908.069 7926.8 8023.1 860.390 4.805 0.000 0.000 0.717661 0.143474 0.043302 1.000000 - 968 1 7 12 3 24 4.853 14981.688 3799.7 4181.6 369.246 4.853 0.000 0.000 0.721205 0.142724 0.042588 1.000000 - 969 1 9 11 0 12 4.853 14981.688 1768.6 1946.3 171.868 4.853 0.000 0.000 0.721205 0.142724 0.042588 1.000000 - 970 1 11 9 0 12 4.853 14981.688 1514.0 1666.1 147.123 4.853 0.000 0.000 0.721205 0.142724 0.042588 1.000000 - 971 1 12 7 3 24 4.853 14981.688 4002.6 4404.8 388.962 4.853 0.000 0.000 0.721205 0.142724 0.042588 1.000000 - 972 1 2 14 0 12 4.901 15056.413 19.3 16.9 1.470 4.901 0.000 0.000 0.724803 0.141969 0.041881 1.000000 - 973 1 8 10 6 24 4.901 15056.413 377.9 329.9 28.756 4.901 0.000 0.000 0.724803 0.141969 0.041881 1.000000 - 974 1 10 8 6 24 4.901 15056.413 7175.8 6264.6 546.046 4.901 0.000 0.000 0.724803 0.141969 0.041881 1.000000 - 975 1 10 10 0 12 4.901 15056.413 2.0 1.8 0.154 4.901 0.000 0.000 0.724803 0.141969 0.041881 1.000000 - 976 1 14 2 0 12 4.901 15056.413 6351.8 5545.2 483.344 4.901 0.000 0.000 0.724803 0.141969 0.041881 1.000000 - 977 1 5 13 2 24 4.951 15132.264 1608.3 2363.9 88.623 4.951 0.000 0.000 0.728454 0.141211 0.041181 1.000000 - 978 1 9 9 6 24 4.951 15132.264 8283.3 12174.9 456.442 4.951 0.000 0.000 0.728454 0.141211 0.041181 1.000000 - 979 1 10 7 7 24 4.951 15132.264 2599.8 3821.3 143.262 4.951 0.000 0.000 0.728454 0.141211 0.041181 1.000000 - 980 1 13 5 2 24 4.951 15132.264 10894.1 16012.3 600.307 4.951 0.000 0.000 0.728454 0.141211 0.041181 1.000000 - 981 1 14 1 1 24 4.951 15132.264 915.3 1345.3 50.436 4.951 0.000 0.000 0.728454 0.141211 0.041181 1.000000 - 982 1 6 12 4 24 5.001 15209.272 3986.1 5904.5 474.052 5.001 0.000 0.000 0.732161 0.140449 0.040488 1.000000 - 983 1 12 6 4 24 5.001 15209.272 2659.9 3940.1 316.332 5.001 0.000 0.000 0.732161 0.140449 0.040488 1.000000 - 984 1 14 0 0 6 5.001 15209.272 387.4 573.8 46.069 5.001 0.000 0.000 0.732161 0.140449 0.040488 1.000000 - 985 1 4 13 3 24 5.053 15287.470 1508.3 1627.9 43.769 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 986 1 5 13 0 12 5.053 15287.470 3619.1 3906.2 105.024 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 987 1 7 12 1 24 5.053 15287.470 905.7 977.5 26.282 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 988 1 8 9 7 24 5.053 15287.470 3219.5 3474.9 93.428 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 989 1 8 11 3 24 5.053 15287.470 5941.6 6412.8 172.420 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 990 1 9 8 7 24 5.053 15287.470 1709.2 1844.7 49.598 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 991 1 11 8 3 24 5.053 15287.470 3517.0 3795.9 102.060 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 992 1 12 5 5 24 5.053 15287.470 10894.0 11758.0 316.133 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 993 1 12 7 1 24 5.053 15287.470 16414.7 17716.5 476.339 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 994 1 13 4 3 24 5.053 15287.470 4711.6 5085.2 136.725 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 995 1 13 5 0 12 5.053 15287.470 0.0 0.1 0.001 5.053 0.000 0.000 0.735925 0.139683 0.039802 1.000000 - 996 1 8 8 8 8 5.105 15366.886 10356.7 11421.6 862.878 5.105 0.000 0.000 0.739748 0.138914 0.039124 1.000000 - 997 1 9 10 3 24 5.159 15447.554 5037.0 6748.5 948.157 5.159 0.000 0.000 0.743632 0.138140 0.038452 1.000000 - 998 1 10 9 3 24 5.159 15447.554 1312.6 1758.6 247.078 5.159 0.000 0.000 0.743632 0.138140 0.038452 1.000000 - 999 1 4 13 1 24 5.270 15612.772 4414.3 4770.1 216.582 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1000 1 7 11 4 24 5.270 15612.772 516.5 558.2 25.343 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1001 1 8 11 1 24 5.270 15612.772 7938.8 8578.6 389.505 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1002 1 11 7 4 24 5.270 15612.772 671.0 725.1 32.923 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1003 1 11 8 1 24 5.270 15612.772 2465.2 2663.9 120.951 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1004 1 13 4 1 24 5.270 15612.772 10646.7 11504.7 522.363 5.270 0.000 0.000 0.751585 0.136580 0.037129 1.000000 - 1005 1 6 12 2 24 5.327 15697.394 6029.6 6935.8 489.862 5.327 0.000 0.000 0.755659 0.135793 0.036478 1.000000 - 1006 1 12 6 2 24 5.327 15697.394 4420.9 5085.3 359.164 5.327 0.000 0.000 0.755659 0.135793 0.036478 1.000000 - 1007 1 3 13 2 24 5.386 15783.408 13836.5 14101.2 300.388 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1008 1 6 11 5 24 5.386 15783.408 35964.5 36652.5 780.785 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1009 1 9 10 1 24 5.386 15783.408 429.4 437.6 9.322 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1010 1 10 9 1 24 5.386 15783.408 1080.8 1101.5 23.464 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1011 1 11 6 5 24 5.386 15783.408 10287.2 10484.0 223.334 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1012 1 13 3 2 24 5.386 15783.408 5469.8 5574.5 118.749 5.386 0.000 0.000 0.759799 0.135003 0.035835 1.000000 - 1013 1 6 12 0 12 5.446 15870.852 2935.8 3331.2 69.812 5.446 0.000 0.000 0.764009 0.134208 0.035198 1.000000 - 1014 1 8 10 4 24 5.446 15870.852 20075.5 22779.5 477.387 5.446 0.000 0.000 0.764009 0.134208 0.035198 1.000000 - 1015 1 10 8 4 24 5.446 15870.852 21236.2 24096.6 504.990 5.446 0.000 0.000 0.764009 0.134208 0.035198 1.000000 - 1016 1 12 6 0 12 5.446 15870.852 12535.1 14223.4 298.079 5.446 0.000 0.000 0.764009 0.134208 0.035198 1.000000 - 1017 1 3 13 0 12 5.507 15959.765 4249.4 4711.5 178.976 5.507 0.000 0.000 0.768289 0.133409 0.034568 1.000000 - 1018 1 5 12 3 24 5.507 15959.765 1465.1 1624.4 61.708 5.507 0.000 0.000 0.768289 0.133409 0.034568 1.000000 - 1019 1 9 9 4 24 5.507 15959.765 10277.4 11394.9 432.862 5.507 0.000 0.000 0.768289 0.133409 0.034568 1.000000 - 1020 1 12 5 3 24 5.507 15959.765 10309.3 11430.3 434.205 5.507 0.000 0.000 0.768289 0.133409 0.034568 1.000000 + 961 1 10 9 5 24 4.758 14835.523 6647.1 6209.2 315.435 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 962 1 11 7 6 24 4.758 14835.523 90.3 84.3 4.283 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 963 1 11 9 2 24 4.758 14835.523 1210.1 1130.4 57.423 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 964 1 13 6 1 24 4.758 14835.523 745.5 696.3 35.375 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 965 1 14 3 1 24 4.758 14835.523 3047.1 2846.4 144.599 4.758 0.000 0.000 0.714169 0.144220 0.044024 1.000000 + 966 1 10 10 2 24 4.805 14908.069 378.6 383.3 41.092 4.805 0.000 0.000 0.717661 0.143473 0.043302 1.000000 + 967 1 14 2 2 24 4.805 14908.069 7928.6 8027.1 860.606 4.805 0.000 0.000 0.717661 0.143473 0.043302 1.000000 + 968 1 7 12 3 24 4.853 14981.688 3800.9 4183.8 369.367 4.853 0.000 0.000 0.721205 0.142722 0.042588 1.000000 + 969 1 9 11 0 12 4.853 14981.688 1769.0 1947.2 171.909 4.853 0.000 0.000 0.721205 0.142722 0.042588 1.000000 + 970 1 11 9 0 12 4.853 14981.688 1514.2 1666.7 147.147 4.853 0.000 0.000 0.721205 0.142722 0.042588 1.000000 + 971 1 12 7 3 24 4.853 14981.688 4003.4 4406.7 389.040 4.853 0.000 0.000 0.721205 0.142722 0.042588 1.000000 + 972 1 2 14 0 12 4.901 15056.413 19.3 16.9 1.471 4.901 0.000 0.000 0.724803 0.141968 0.041881 1.000000 + 973 1 8 10 6 24 4.901 15056.413 377.9 330.0 28.758 4.901 0.000 0.000 0.724803 0.141968 0.041881 1.000000 + 974 1 10 8 6 24 4.901 15056.413 7177.8 6267.7 546.203 4.901 0.000 0.000 0.724803 0.141968 0.041881 1.000000 + 975 1 10 10 0 12 4.901 15056.413 2.0 1.8 0.154 4.901 0.000 0.000 0.724803 0.141968 0.041881 1.000000 + 976 1 14 2 0 12 4.901 15056.413 6353.2 5547.7 483.454 4.901 0.000 0.000 0.724803 0.141968 0.041881 1.000000 + 977 1 5 13 2 24 4.951 15132.264 1608.8 2365.0 88.656 4.951 0.000 0.000 0.728454 0.141210 0.041181 1.000000 + 978 1 9 9 6 24 4.951 15132.264 8285.1 12179.5 456.576 4.951 0.000 0.000 0.728454 0.141210 0.041181 1.000000 + 979 1 10 7 7 24 4.951 15132.264 2599.9 3822.0 143.275 4.951 0.000 0.000 0.728454 0.141210 0.041181 1.000000 + 980 1 13 5 2 24 4.951 15132.264 10895.9 16017.5 600.454 4.951 0.000 0.000 0.728454 0.141210 0.041181 1.000000 + 981 1 14 1 1 24 4.951 15132.264 915.5 1345.8 50.451 4.951 0.000 0.000 0.728454 0.141210 0.041181 1.000000 + 982 1 6 12 4 24 5.001 15209.272 3987.0 5907.2 474.183 5.001 0.000 0.000 0.732161 0.140448 0.040488 1.000000 + 983 1 12 6 4 24 5.001 15209.272 2660.4 3941.6 316.404 5.001 0.000 0.000 0.732161 0.140448 0.040488 1.000000 + 984 1 14 0 0 6 5.001 15209.272 387.4 574.0 46.080 5.001 0.000 0.000 0.732161 0.140448 0.040488 1.000000 + 985 1 4 13 3 24 5.053 15287.470 1508.3 1628.1 43.771 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 986 1 5 13 0 12 5.053 15287.470 3620.7 3908.1 105.069 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 987 1 7 12 1 24 5.053 15287.470 905.7 977.6 26.284 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 988 1 8 9 7 24 5.053 15287.470 3220.5 3476.1 93.455 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 989 1 8 11 3 24 5.053 15287.470 5943.4 6415.2 172.472 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 990 1 9 8 7 24 5.053 15287.470 1709.8 1845.6 49.618 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 991 1 11 8 3 24 5.053 15287.470 3517.8 3797.0 102.083 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 992 1 12 5 5 24 5.053 15287.470 10896.3 11761.3 316.203 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 993 1 12 7 1 24 5.053 15287.470 16419.0 17722.3 476.464 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 994 1 13 4 3 24 5.053 15287.470 4712.6 5086.6 136.755 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 995 1 13 5 0 12 5.053 15287.470 0.0 0.0 0.001 5.053 0.000 0.000 0.735925 0.139682 0.039802 1.000000 + 996 1 8 8 8 8 5.105 15366.886 10358.8 11426.6 863.089 5.105 0.000 0.000 0.739748 0.138912 0.039124 1.000000 + 997 1 9 10 3 24 5.159 15447.554 5037.9 6753.3 948.352 5.159 0.000 0.000 0.743632 0.138138 0.038452 1.000000 + 998 1 10 9 3 24 5.159 15447.554 1313.1 1760.3 247.192 5.159 0.000 0.000 0.743632 0.138138 0.038452 1.000000 + 999 1 4 13 1 24 5.270 15612.772 4414.7 4771.3 216.605 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1000 1 7 11 4 24 5.270 15612.772 516.7 558.4 25.350 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1001 1 8 11 1 24 5.270 15612.772 7941.4 8583.0 389.643 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1002 1 11 7 4 24 5.270 15612.772 671.2 725.4 32.933 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1003 1 11 8 1 24 5.270 15612.772 2466.1 2665.3 120.998 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1004 1 13 4 1 24 5.270 15612.772 10648.5 11508.7 522.465 5.270 0.000 0.000 0.751585 0.136578 0.037129 1.000000 + 1005 1 6 12 2 24 5.327 15697.394 6031.1 6939.4 490.027 5.327 0.000 0.000 0.755659 0.135792 0.036478 1.000000 + 1006 1 12 6 2 24 5.327 15697.394 4421.0 5086.8 359.205 5.327 0.000 0.000 0.755659 0.135792 0.036478 1.000000 + 1007 1 3 13 2 24 5.386 15783.408 13839.8 14105.6 300.465 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1008 1 6 11 5 24 5.386 15783.408 35972.5 36663.4 780.971 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1009 1 9 10 1 24 5.386 15783.408 429.3 437.5 9.319 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1010 1 10 9 1 24 5.386 15783.408 1081.6 1102.4 23.481 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1011 1 11 6 5 24 5.386 15783.408 10289.5 10487.1 223.387 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1012 1 13 3 2 24 5.386 15783.408 5471.2 5576.3 118.782 5.386 0.000 0.000 0.759799 0.135002 0.035835 1.000000 + 1013 1 6 12 0 12 5.446 15870.852 2936.9 3332.7 69.839 5.446 0.000 0.000 0.764009 0.134207 0.035198 1.000000 + 1014 1 8 10 4 24 5.446 15870.852 20079.9 22786.1 477.503 5.446 0.000 0.000 0.764009 0.134207 0.035198 1.000000 + 1015 1 10 8 4 24 5.446 15870.852 21240.1 24102.7 505.093 5.446 0.000 0.000 0.764009 0.134207 0.035198 1.000000 + 1016 1 12 6 0 12 5.446 15870.852 12539.1 14229.0 298.182 5.446 0.000 0.000 0.764009 0.134207 0.035198 1.000000 + 1017 1 3 13 0 12 5.507 15959.765 4250.3 4713.5 179.029 5.507 0.000 0.000 0.768289 0.133407 0.034568 1.000000 + 1018 1 5 12 3 24 5.507 15959.765 1465.1 1624.7 61.710 5.507 0.000 0.000 0.768289 0.133407 0.034568 1.000000 + 1019 1 9 9 4 24 5.507 15959.765 10279.1 11399.3 432.972 5.507 0.000 0.000 0.768289 0.133407 0.034568 1.000000 + 1020 1 12 5 3 24 5.507 15959.765 10310.6 11434.2 434.298 5.507 0.000 0.000 0.768289 0.133407 0.034568 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1021 1 13 3 0 12 5.507 15959.765 48.6 53.9 2.046 5.507 0.000 0.000 0.768289 0.133409 0.034568 1.000000 - 1022 1 12 4 4 24 5.569 16050.188 1841.5 3399.8 456.969 5.569 0.000 0.000 0.772642 0.132605 0.033946 1.000000 - 1023 1 2 13 1 24 5.633 16142.168 10614.1 11394.0 275.614 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1024 1 7 10 5 24 5.633 16142.168 6288.9 6751.1 163.304 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1025 1 7 11 2 24 5.633 16142.168 11533.8 12381.3 299.496 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1026 1 10 7 5 24 5.633 16142.168 13003.3 13958.9 337.655 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1027 1 11 7 2 24 5.633 16142.168 8890.2 9543.5 230.851 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1028 1 13 2 1 24 5.633 16142.168 8707.5 9347.4 226.107 5.633 0.000 0.000 0.777070 0.131796 0.033330 1.000000 - 1029 1 10 6 6 24 5.699 16235.747 1696.8 2565.3 315.302 5.699 0.000 0.000 0.781575 0.130983 0.032721 1.000000 - 1030 1 1 13 0 12 5.766 16330.971 2.2 2.4 0.073 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1031 1 5 12 1 24 5.766 16330.971 2933.6 3153.5 95.390 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1032 1 7 11 0 12 5.766 16330.971 5471.7 5881.9 177.919 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1033 1 8 9 5 24 5.766 16330.971 6802.1 7311.9 221.176 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1034 1 9 8 5 24 5.766 16330.971 6480.3 6966.0 210.714 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1035 1 11 7 0 12 5.766 16330.971 3744.5 4025.2 121.757 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1036 1 12 5 1 24 5.766 16330.971 12734.5 13689.0 414.076 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1037 1 13 1 0 12 5.766 16330.971 6.7 7.2 0.217 5.766 0.000 0.000 0.786159 0.130165 0.032120 1.000000 - 1038 1 8 10 2 24 5.835 16427.893 5173.0 6172.4 357.292 5.835 0.000 0.000 0.790824 0.129343 0.031525 1.000000 - 1039 1 10 8 2 24 5.835 16427.893 6916.1 8252.3 477.685 5.835 0.000 0.000 0.790824 0.129343 0.031525 1.000000 - 1040 1 6 11 3 24 5.905 16526.559 1178.6 1289.3 68.270 5.905 0.000 0.000 0.795574 0.128515 0.030938 1.000000 - 1041 1 7 9 6 24 5.905 16526.559 911.4 997.0 52.793 5.905 0.000 0.000 0.795574 0.128515 0.030938 1.000000 - 1042 1 9 7 6 24 5.905 16526.559 6535.7 7149.3 378.578 5.905 0.000 0.000 0.795574 0.128515 0.030938 1.000000 - 1043 1 9 9 2 24 5.905 16526.559 3331.7 3644.5 192.986 5.905 0.000 0.000 0.795574 0.128515 0.030938 1.000000 - 1044 1 11 6 3 24 5.905 16526.559 4040.0 4419.4 234.019 5.905 0.000 0.000 0.795574 0.128515 0.030938 1.000000 - 1045 1 4 12 2 24 5.977 16627.025 23956.4 23244.1 634.964 5.977 0.000 0.000 0.800410 0.127682 0.030358 1.000000 - 1046 1 8 8 6 24 5.977 16627.025 3546.0 3440.6 93.986 5.977 0.000 0.000 0.800410 0.127682 0.030358 1.000000 - 1047 1 8 10 0 12 5.977 16627.025 1101.5 1068.7 29.194 5.977 0.000 0.000 0.800410 0.127682 0.030358 1.000000 - 1048 1 10 8 0 12 5.977 16627.025 8272.7 8026.8 219.269 5.977 0.000 0.000 0.800410 0.127682 0.030358 1.000000 - 1049 1 12 4 2 24 5.977 16627.025 7116.8 6905.2 188.630 5.977 0.000 0.000 0.800410 0.127682 0.030358 1.000000 - 1050 1 5 11 4 24 6.051 16729.346 12884.1 14552.2 561.493 6.051 0.000 0.000 0.805336 0.126845 0.029784 1.000000 - 1051 1 8 7 7 24 6.051 16729.346 656.5 741.4 28.609 6.051 0.000 0.000 0.805336 0.126845 0.029784 1.000000 - 1052 1 9 9 0 12 6.051 16729.346 207.1 233.9 9.024 6.051 0.000 0.000 0.805336 0.126845 0.029784 1.000000 - 1053 1 11 5 4 24 6.051 16729.346 2046.3 2311.2 89.178 6.051 0.000 0.000 0.805336 0.126845 0.029784 1.000000 - 1054 1 12 3 3 24 6.051 16729.346 5722.8 6463.7 249.401 6.051 0.000 0.000 0.805336 0.126845 0.029784 1.000000 - 1055 1 4 12 0 12 6.126 16833.580 4804.6 4825.8 327.691 6.126 0.000 0.000 0.810354 0.126002 0.029218 1.000000 - 1056 1 12 4 0 12 6.126 16833.580 7025.0 7056.1 479.130 6.126 0.000 0.000 0.810354 0.126002 0.029218 1.000000 - 1057 1 6 11 1 24 6.204 16939.787 29419.1 28909.3 1026.621 6.204 0.000 0.000 0.815467 0.125154 0.028659 1.000000 - 1058 1 7 10 3 24 6.204 16939.787 2156.7 2119.3 75.259 6.204 0.000 0.000 0.815467 0.125154 0.028659 1.000000 - 1059 1 10 7 3 24 6.204 16939.787 4862.5 4778.2 169.683 6.204 0.000 0.000 0.815467 0.125154 0.028659 1.000000 - 1060 1 11 6 1 24 6.204 16939.787 2644.1 2598.3 92.271 6.204 0.000 0.000 0.815467 0.125154 0.028659 1.000000 - 1061 1 3 12 1 24 6.365 17158.373 130.0 114.4 8.468 6.365 0.000 0.000 0.825989 0.123441 0.027561 1.000000 - 1062 1 8 9 3 24 6.365 17158.373 301.7 265.7 19.662 6.365 0.000 0.000 0.825989 0.123441 0.027561 1.000000 - 1063 1 9 8 3 24 6.365 17158.373 3779.8 3328.0 246.298 6.365 0.000 0.000 0.825989 0.123441 0.027561 1.000000 - 1064 1 12 3 1 24 6.365 17158.373 10290.1 9060.1 670.509 6.365 0.000 0.000 0.825989 0.123441 0.027561 1.000000 - 1065 1 6 10 4 24 6.449 17270.889 3212.3 2369.2 186.351 6.449 0.000 0.000 0.831406 0.122577 0.027023 1.000000 - 1066 1 10 6 4 24 6.449 17270.889 8279.6 6106.5 480.320 6.449 0.000 0.000 0.831406 0.122577 0.027023 1.000000 - 1067 1 12 2 2 24 6.449 17270.889 2303.6 1699.0 133.638 6.449 0.000 0.000 0.831406 0.122577 0.027023 1.000000 - 1068 1 5 11 2 24 6.535 17385.646 8488.8 9019.3 166.856 6.535 0.000 0.000 0.836930 0.121706 0.026492 1.000000 - 1069 1 7 10 1 24 6.535 17385.646 20701.5 21995.1 406.909 6.535 0.000 0.000 0.836930 0.121706 0.026492 1.000000 - 1070 1 10 5 5 24 6.535 17385.646 12306.6 13075.6 241.897 6.535 0.000 0.000 0.836930 0.121706 0.026492 1.000000 - 1071 1 10 7 1 24 6.535 17385.646 23422.6 24886.2 460.393 6.535 0.000 0.000 0.836930 0.121706 0.026492 1.000000 - 1072 1 11 5 2 24 6.535 17385.646 892.8 948.6 17.550 6.535 0.000 0.000 0.836930 0.121706 0.026492 1.000000 - 1073 1 2 12 0 12 6.623 17502.725 2267.8 3200.2 273.496 6.623 0.000 0.000 0.842566 0.120830 0.025968 1.000000 - 1074 1 12 2 0 12 6.623 17502.725 1157.9 1633.9 139.636 6.623 0.000 0.000 0.842566 0.120830 0.025968 1.000000 - 1075 1 4 11 3 24 6.714 17622.197 1846.1 1908.3 77.328 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1076 1 5 11 0 12 6.714 17622.197 2868.9 2965.4 120.168 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1077 1 7 9 4 24 6.714 17622.197 6705.8 6931.5 280.885 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1078 1 8 9 1 24 6.714 17622.197 1453.4 1502.3 60.877 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1079 1 9 7 4 24 6.714 17622.197 1122.8 1160.6 47.033 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1080 1 9 8 1 24 6.714 17622.197 2636.6 2725.3 110.438 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 + 1021 1 13 3 0 12 5.507 15959.765 48.6 53.9 2.046 5.507 0.000 0.000 0.768289 0.133407 0.034568 1.000000 + 1022 1 12 4 4 24 5.569 16050.188 1842.1 3402.2 457.111 5.569 0.000 0.000 0.772642 0.132603 0.033946 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1.000000 + 1032 1 7 11 0 12 5.766 16330.971 5472.2 5883.4 177.947 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1033 1 8 9 5 24 5.766 16330.971 6803.4 7314.6 221.234 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1034 1 9 8 5 24 5.766 16330.971 6482.2 6969.4 210.792 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1035 1 11 7 0 12 5.766 16330.971 3745.0 4026.5 121.782 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1036 1 12 5 1 24 5.766 16330.971 12736.9 13694.1 414.183 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1037 1 13 1 0 12 5.766 16330.971 6.7 7.2 0.217 5.766 0.000 0.000 0.786159 0.130164 0.032120 1.000000 + 1038 1 8 10 2 24 5.835 16427.893 5173.9 6175.0 357.367 5.835 0.000 0.000 0.790824 0.129341 0.031525 1.000000 + 1039 1 10 8 2 24 5.835 16427.893 6917.7 8256.2 477.819 5.835 0.000 0.000 0.790824 0.129341 0.031525 1.000000 + 1040 1 6 11 3 24 5.905 16526.559 1178.7 1289.6 68.276 5.905 0.000 0.000 0.795574 0.128514 0.030938 1.000000 + 1041 1 7 9 6 24 5.905 16526.559 911.7 997.5 52.811 5.905 0.000 0.000 0.795574 0.128514 0.030938 1.000000 + 1042 1 9 7 6 24 5.905 16526.559 6538.0 7153.1 378.706 5.905 0.000 0.000 0.795574 0.128514 0.030938 1.000000 + 1043 1 9 9 2 24 5.905 16526.559 3332.0 3645.5 193.004 5.905 0.000 0.000 0.795574 0.128514 0.030938 1.000000 + 1044 1 11 6 3 24 5.905 16526.559 4041.3 4421.5 234.090 5.905 0.000 0.000 0.795574 0.128514 0.030938 1.000000 + 1045 1 4 12 2 24 5.977 16627.025 23961.4 23252.8 635.143 5.977 0.000 0.000 0.800410 0.127681 0.030358 1.000000 + 1046 1 8 8 6 24 5.977 16627.025 3546.9 3442.0 94.018 5.977 0.000 0.000 0.800410 0.127681 0.030358 1.000000 + 1047 1 8 10 0 12 5.977 16627.025 1101.8 1069.2 29.204 5.977 0.000 0.000 0.800410 0.127681 0.030358 1.000000 + 1048 1 10 8 0 12 5.977 16627.025 8273.1 8028.4 219.295 5.977 0.000 0.000 0.800410 0.127681 0.030358 1.000000 + 1049 1 12 4 2 24 5.977 16627.025 7117.8 6907.3 188.672 5.977 0.000 0.000 0.800410 0.127681 0.030358 1.000000 + 1050 1 5 11 4 24 6.051 16729.346 12887.2 14558.5 561.661 6.051 0.000 0.000 0.805336 0.126844 0.029784 1.000000 + 1051 1 8 7 7 24 6.051 16729.346 656.3 741.4 28.602 6.051 0.000 0.000 0.805336 0.126844 0.029784 1.000000 + 1052 1 9 9 0 12 6.051 16729.346 207.0 233.9 9.024 6.051 0.000 0.000 0.805336 0.126844 0.029784 1.000000 + 1053 1 11 5 4 24 6.051 16729.346 2046.4 2311.8 89.187 6.051 0.000 0.000 0.805336 0.126844 0.029784 1.000000 + 1054 1 12 3 3 24 6.051 16729.346 5724.2 6466.5 249.474 6.051 0.000 0.000 0.805336 0.126844 0.029784 1.000000 + 1055 1 4 12 0 12 6.126 16833.580 4805.0 4828.1 327.770 6.126 0.000 0.000 0.810354 0.126001 0.029218 1.000000 + 1056 1 12 4 0 12 6.126 16833.580 7025.6 7059.3 479.242 6.126 0.000 0.000 0.810354 0.126001 0.029218 1.000000 + 1057 1 6 11 1 24 6.204 16939.787 29423.2 28921.1 1026.880 6.204 0.000 0.000 0.815467 0.125153 0.028659 1.000000 + 1058 1 7 10 3 24 6.204 16939.787 2156.5 2119.7 75.264 6.204 0.000 0.000 0.815467 0.125153 0.028659 1.000000 + 1059 1 10 7 3 24 6.204 16939.787 4863.4 4780.4 169.735 6.204 0.000 0.000 0.815467 0.125153 0.028659 1.000000 + 1060 1 11 6 1 24 6.204 16939.787 2644.7 2599.5 92.300 6.204 0.000 0.000 0.815467 0.125153 0.028659 1.000000 + 1061 1 3 12 1 24 6.365 17158.373 130.0 114.5 8.473 6.365 0.000 0.000 0.825989 0.123440 0.027561 1.000000 + 1062 1 8 9 3 24 6.365 17158.373 301.7 265.7 19.659 6.365 0.000 0.000 0.825989 0.123440 0.027561 1.000000 + 1063 1 9 8 3 24 6.365 17158.373 3780.5 3329.6 246.346 6.365 0.000 0.000 0.825989 0.123440 0.027561 1.000000 + 1064 1 12 3 1 24 6.365 17158.373 10293.0 9065.2 670.705 6.365 0.000 0.000 0.825989 0.123440 0.027561 1.000000 + 1065 1 6 10 4 24 6.449 17270.889 3212.9 2370.5 186.410 6.449 0.000 0.000 0.831406 0.122575 0.027023 1.000000 + 1066 1 10 6 4 24 6.449 17270.889 8280.4 6109.5 480.428 6.449 0.000 0.000 0.831406 0.122575 0.027023 1.000000 + 1067 1 12 2 2 24 6.449 17270.889 2303.8 1699.8 133.665 6.449 0.000 0.000 0.831406 0.122575 0.027023 1.000000 + 1068 1 5 11 2 24 6.535 17385.646 8489.8 9021.8 166.892 6.535 0.000 0.000 0.836930 0.121705 0.026492 1.000000 + 1069 1 7 10 1 24 6.535 17385.646 20705.0 22002.3 407.016 6.535 0.000 0.000 0.836930 0.121705 0.026492 1.000000 + 1070 1 10 5 5 24 6.535 17385.646 12308.5 13079.7 241.959 6.535 0.000 0.000 0.836930 0.121705 0.026492 1.000000 + 1071 1 10 7 1 24 6.535 17385.646 23426.1 24893.9 460.508 6.535 0.000 0.000 0.836930 0.121705 0.026492 1.000000 + 1072 1 11 5 2 24 6.535 17385.646 893.1 949.1 17.557 6.535 0.000 0.000 0.836930 0.121705 0.026492 1.000000 + 1073 1 2 12 0 12 6.623 17502.725 2268.3 3202.0 273.575 6.623 0.000 0.000 0.842566 0.120829 0.025968 1.000000 + 1074 1 12 2 0 12 6.623 17502.725 1158.0 1634.7 139.665 6.623 0.000 0.000 0.842566 0.120829 0.025968 1.000000 + 1075 1 4 11 3 24 6.714 17622.197 1846.1 1908.6 77.331 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1076 1 5 11 0 12 6.714 17622.197 2868.9 2966.0 120.177 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1077 1 7 9 4 24 6.714 17622.197 6707.7 6934.8 280.982 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1078 1 8 9 1 24 6.714 17622.197 1454.4 1503.6 60.922 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1079 1 9 7 4 24 6.714 17622.197 1123.1 1161.1 47.044 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1080 1 9 8 1 24 6.714 17622.197 2637.0 2726.2 110.460 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1081 1 11 4 3 24 6.714 17622.197 898.7 928.9 37.643 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1082 1 11 5 0 12 6.714 17622.197 214.3 221.5 8.975 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1083 1 12 1 1 24 6.714 17622.197 3585.7 3706.4 150.194 6.714 0.000 0.000 0.848317 0.119948 0.025450 1.000000 - 1084 1 8 8 4 24 6.807 17744.150 82109.8 88214.7 1212.071 6.807 0.000 0.000 0.854188 0.119060 0.024940 1.000000 - 1085 1 12 0 0 6 6.807 17744.150 7597.7 8162.6 112.154 6.807 0.000 0.000 0.854188 0.119060 0.024940 1.000000 - 1086 1 6 9 5 24 6.903 17868.672 132.9 284.8 9.412 6.903 0.000 0.000 0.860182 0.118166 0.024437 1.000000 - 1087 1 9 6 5 24 6.903 17868.672 8411.3 18020.2 595.590 6.903 0.000 0.000 0.860182 0.118166 0.024437 1.000000 - 1088 1 6 10 2 24 7.002 17995.855 6451.0 10262.0 435.323 7.002 0.000 0.000 0.866305 0.117265 0.023941 1.000000 - 1089 1 10 6 2 24 7.002 17995.855 5831.1 9275.9 393.494 7.002 0.000 0.000 0.866305 0.117265 0.023941 1.000000 - 1090 1 4 11 1 24 7.103 18125.789 4371.5 5789.6 197.973 7.103 0.000 0.000 0.872560 0.116358 0.023452 1.000000 - 1091 1 7 8 5 24 7.103 18125.789 6647.6 8804.2 301.054 7.103 0.000 0.000 0.872560 0.116358 0.023452 1.000000 - 1092 1 8 7 5 24 7.103 18125.789 6453.0 8546.4 292.239 7.103 0.000 0.000 0.872560 0.116358 0.023452 1.000000 - 1093 1 11 4 1 24 7.103 18125.789 2136.8 2830.0 96.770 7.103 0.000 0.000 0.872560 0.116358 0.023452 1.000000 - 1094 1 6 10 0 12 7.207 18258.582 730.1 873.7 34.932 7.207 0.000 0.000 0.878952 0.115444 0.022971 1.000000 - 1095 1 8 6 6 24 7.207 18258.582 11128.3 13316.7 532.448 7.207 0.000 0.000 0.878952 0.115444 0.022971 1.000000 - 1096 1 10 6 0 12 7.207 18258.582 4649.3 5563.6 222.454 7.207 0.000 0.000 0.878952 0.115444 0.022971 1.000000 - 1097 1 3 11 2 24 7.315 18394.334 1489.1 1510.2 33.797 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1098 1 5 10 3 24 7.315 18394.334 6135.9 6222.7 139.261 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1099 1 7 7 6 24 7.315 18394.334 5572.9 5651.7 126.482 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1100 1 7 9 2 24 7.315 18394.334 23362.1 23692.5 530.229 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1101 1 9 7 2 24 7.315 18394.334 171.4 173.8 3.889 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1102 1 10 5 3 24 7.315 18394.334 4240.0 4299.9 96.231 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1103 1 11 3 2 24 7.315 18394.334 3484.5 3533.8 79.084 7.315 0.000 0.000 0.885487 0.114524 0.022496 1.000000 - 1104 1 8 8 2 24 7.426 18533.162 4991.8 5295.7 361.260 7.426 0.000 0.000 0.892170 0.113596 0.022028 1.000000 - 1105 1 10 4 4 24 7.426 18533.162 3468.7 3679.9 251.032 7.426 0.000 0.000 0.892170 0.113596 0.022028 1.000000 - 1106 1 3 11 0 12 7.540 18675.182 1223.2 941.6 66.458 7.540 0.000 0.000 0.899007 0.112662 0.021567 1.000000 - 1107 1 7 9 0 12 7.540 18675.182 8058.5 6203.3 437.827 7.540 0.000 0.000 0.899007 0.112662 0.021567 1.000000 - 1108 1 9 7 0 12 7.540 18675.182 3945.0 3036.8 214.335 7.540 0.000 0.000 0.899007 0.112662 0.021567 1.000000 - 1109 1 11 3 0 12 7.540 18675.182 2318.5 1784.7 125.964 7.540 0.000 0.000 0.899007 0.112662 0.021567 1.000000 - 1110 1 8 8 0 12 7.658 18820.516 1013.9 1007.3 354.463 7.658 0.000 0.000 0.906003 0.111720 0.021113 1.000000 - 1111 1 2 11 1 24 7.779 18969.295 40513.9 41801.2 555.886 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1112 1 5 10 1 24 7.779 18969.295 4946.2 5103.4 67.866 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1113 1 6 9 3 24 7.779 18969.295 9409.1 9708.1 129.102 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1114 1 9 6 3 24 7.779 18969.295 14925.7 15400.0 204.794 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1115 1 10 5 1 24 7.779 18969.295 29704.4 30648.3 407.571 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1116 1 11 2 1 24 7.779 18969.295 3860.8 3983.4 52.973 7.779 0.000 0.000 0.913165 0.110771 0.020667 1.000000 - 1117 1 1 11 0 12 8.035 19277.760 8745.2 9050.5 165.035 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1118 1 5 9 4 24 8.035 19277.760 4180.2 4326.1 78.886 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1119 1 7 8 3 24 8.035 19277.760 2120.2 2194.2 40.012 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1120 1 8 7 3 24 8.035 19277.760 12891.6 13341.6 243.282 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1121 1 9 5 4 24 8.035 19277.760 20312.5 21021.6 383.326 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1122 1 11 1 0 12 8.035 19277.760 4838.0 5006.9 91.301 8.035 0.000 0.000 0.928015 0.108850 0.019794 1.000000 - 1123 1 4 10 2 24 8.168 19437.744 21690.0 24520.5 668.394 8.168 0.000 0.000 0.935716 0.107878 0.019368 1.000000 - 1124 1 10 4 2 24 8.168 19437.744 2851.9 3224.1 87.883 8.168 0.000 0.000 0.935716 0.107878 0.019368 1.000000 - 1125 1 6 9 1 24 8.307 19601.777 24127.0 22777.8 383.064 8.307 0.000 0.000 0.943612 0.106898 0.018950 1.000000 - 1126 1 9 6 1 24 8.307 19601.777 8391.4 7922.1 133.230 8.307 0.000 0.000 0.943612 0.106898 0.018950 1.000000 - 1127 1 10 3 3 24 8.307 19601.777 26205.8 24740.4 416.069 8.307 0.000 0.000 0.943612 0.106898 0.018950 1.000000 - 1128 1 4 10 0 12 8.450 19770.035 12960.9 11983.1 158.566 8.450 0.000 0.000 0.951712 0.105909 0.018538 1.000000 - 1129 1 6 8 4 24 8.450 19770.035 13079.8 12093.1 160.021 8.450 0.000 0.000 0.951712 0.105909 0.018538 1.000000 - 1130 1 8 6 4 24 8.450 19770.035 23237.2 21484.2 284.289 8.450 0.000 0.000 0.951712 0.105909 0.018538 1.000000 - 1131 1 10 4 0 12 8.450 19770.035 30637.5 28326.3 374.827 8.450 0.000 0.000 0.951712 0.105909 0.018538 1.000000 - 1132 1 7 7 4 24 8.598 19942.705 4338.0 5197.1 66.112 8.598 0.000 0.000 0.960024 0.104912 0.018134 1.000000 - 1133 1 7 8 1 24 8.598 19942.705 32673.4 39144.2 497.953 8.598 0.000 0.000 0.960024 0.104912 0.018134 1.000000 - 1134 1 8 5 5 24 8.598 19942.705 16683.7 19987.8 254.264 8.598 0.000 0.000 0.960024 0.104912 0.018134 1.000000 - 1135 1 8 7 1 24 8.598 19942.705 27025.4 32377.6 411.876 8.598 0.000 0.000 0.960024 0.104912 0.018134 1.000000 - 1136 1 3 10 1 24 8.911 20302.061 218.2 221.5 3.104 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 - 1137 1 5 9 2 24 8.911 20302.061 3918.3 3976.8 55.741 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 - 1138 1 6 7 5 24 8.911 20302.061 27727.1 28141.0 394.442 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 - 1139 1 7 6 5 24 8.911 20302.061 2165.0 2197.4 30.800 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 - 1140 1 9 5 2 24 8.911 20302.061 10502.6 10659.4 149.408 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 + 1081 1 11 4 3 24 6.714 17622.197 899.0 929.4 37.658 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1082 1 11 5 0 12 6.714 17622.197 214.1 221.4 8.970 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1083 1 12 1 1 24 6.714 17622.197 3586.3 3707.7 150.227 6.714 0.000 0.000 0.848317 0.119947 0.025450 1.000000 + 1084 1 8 8 4 24 6.807 17744.150 82119.2 88241.2 1212.391 6.807 0.000 0.000 0.854188 0.119059 0.024940 1.000000 + 1085 1 12 0 0 6 6.807 17744.150 7597.4 8163.8 112.167 6.807 0.000 0.000 0.854188 0.119059 0.024940 1.000000 + 1086 1 6 9 5 24 6.903 17868.672 132.9 284.8 9.413 6.903 0.000 0.000 0.860182 0.118164 0.024437 1.000000 + 1087 1 9 6 5 24 6.903 17868.672 8412.0 18026.0 595.736 6.903 0.000 0.000 0.860182 0.118164 0.024437 1.000000 + 1088 1 6 10 2 24 7.002 17995.855 6452.1 10265.7 435.430 7.002 0.000 0.000 0.866305 0.117264 0.023941 1.000000 + 1089 1 10 6 2 24 7.002 17995.855 5832.4 9279.6 393.605 7.002 0.000 0.000 0.866305 0.117264 0.023941 1.000000 + 1090 1 4 11 1 24 7.103 18125.789 4371.8 5791.6 198.027 7.103 0.000 0.000 0.872560 0.116357 0.023452 1.000000 + 1091 1 7 8 5 24 7.103 18125.789 6647.6 8806.5 301.109 7.103 0.000 0.000 0.872560 0.116357 0.023452 1.000000 + 1092 1 8 7 5 24 7.103 18125.789 6453.5 8549.3 292.316 7.103 0.000 0.000 0.872560 0.116357 0.023452 1.000000 + 1093 1 11 4 1 24 7.103 18125.789 2137.1 2831.1 96.802 7.103 0.000 0.000 0.872560 0.116357 0.023452 1.000000 + 1094 1 6 10 0 12 7.207 18258.582 729.9 873.6 34.928 7.207 0.000 0.000 0.878952 0.115443 0.022971 1.000000 + 1095 1 8 6 6 24 7.207 18258.582 11129.8 13321.3 532.586 7.207 0.000 0.000 0.878952 0.115443 0.022971 1.000000 + 1096 1 10 6 0 12 7.207 18258.582 4650.3 5565.9 222.525 7.207 0.000 0.000 0.878952 0.115443 0.022971 1.000000 + 1097 1 3 11 2 24 7.315 18394.334 1489.3 1510.6 33.805 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1098 1 5 10 3 24 7.315 18394.334 6136.9 6224.8 139.302 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1099 1 7 7 6 24 7.315 18394.334 5574.1 5653.9 126.527 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1100 1 7 9 2 24 7.315 18394.334 23362.8 23697.6 530.318 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1101 1 9 7 2 24 7.315 18394.334 171.5 173.9 3.892 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1102 1 10 5 3 24 7.315 18394.334 4240.9 4301.7 96.266 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1103 1 11 3 2 24 7.315 18394.334 3485.4 3535.4 79.116 7.315 0.000 0.000 0.885487 0.114523 0.022496 1.000000 + 1104 1 8 8 2 24 7.426 18533.162 4992.5 5297.8 361.355 7.426 0.000 0.000 0.892170 0.113595 0.022028 1.000000 + 1105 1 10 4 4 24 7.426 18533.162 3469.2 3681.3 251.096 7.426 0.000 0.000 0.892170 0.113595 0.022028 1.000000 + 1106 1 3 11 0 12 7.540 18675.182 1223.9 942.4 66.507 7.540 0.000 0.000 0.899007 0.112661 0.021567 1.000000 + 1107 1 7 9 0 12 7.540 18675.182 8059.1 6205.4 437.922 7.540 0.000 0.000 0.899007 0.112661 0.021567 1.000000 + 1108 1 9 7 0 12 7.540 18675.182 3945.8 3038.2 214.410 7.540 0.000 0.000 0.899007 0.112661 0.021567 1.000000 + 1109 1 11 3 0 12 7.540 18675.182 2318.2 1785.0 125.971 7.540 0.000 0.000 0.899007 0.112661 0.021567 1.000000 + 1110 1 8 8 0 12 7.658 18820.516 1013.8 1007.9 354.513 7.658 0.000 0.000 0.906003 0.111719 0.021113 1.000000 + 1111 1 2 11 1 24 7.779 18969.295 40515.8 41812.1 556.013 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1112 1 5 10 1 24 7.779 18969.295 4947.4 5105.7 67.895 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1113 1 6 9 3 24 7.779 18969.295 9410.2 9711.3 129.139 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1114 1 9 6 3 24 7.779 18969.295 14927.4 15405.0 204.854 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1115 1 10 5 1 24 7.779 18969.295 29706.1 30656.5 407.667 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1116 1 11 2 1 24 7.779 18969.295 3860.7 3984.3 52.982 7.779 0.000 0.000 0.913165 0.110770 0.020667 1.000000 + 1117 1 1 11 0 12 8.035 19277.760 8748.1 9055.0 165.108 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1118 1 5 9 4 24 8.035 19277.760 4179.8 4326.4 78.887 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1119 1 7 8 3 24 8.035 19277.760 2120.9 2195.3 40.028 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1120 1 8 7 3 24 8.035 19277.760 12894.7 13347.0 243.368 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1121 1 9 5 4 24 8.035 19277.760 20314.1 21026.6 383.398 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1122 1 11 1 0 12 8.035 19277.760 4837.8 5007.5 91.307 8.035 0.000 0.000 0.928015 0.108849 0.019794 1.000000 + 1123 1 4 10 2 24 8.168 19437.744 21692.4 24528.3 668.556 8.168 0.000 0.000 0.935716 0.107877 0.019368 1.000000 + 1124 1 10 4 2 24 8.168 19437.744 2852.4 3225.3 87.911 8.168 0.000 0.000 0.935716 0.107877 0.019368 1.000000 + 1125 1 6 9 1 24 8.307 19601.777 24128.1 22784.2 383.152 8.307 0.000 0.000 0.943612 0.106897 0.018950 1.000000 + 1126 1 9 6 1 24 8.307 19601.777 8392.0 7924.6 133.264 8.307 0.000 0.000 0.943612 0.106897 0.018950 1.000000 + 1127 1 10 3 3 24 8.307 19601.777 26208.0 24748.3 416.181 8.307 0.000 0.000 0.943612 0.106897 0.018950 1.000000 + 1128 1 4 10 0 12 8.450 19770.035 12962.6 11987.2 158.614 8.450 0.000 0.000 0.951712 0.105908 0.018538 1.000000 + 1129 1 6 8 4 24 8.450 19770.035 13080.3 12096.1 160.054 8.450 0.000 0.000 0.951712 0.105908 0.018538 1.000000 + 1130 1 8 6 4 24 8.450 19770.035 23239.8 21491.1 284.368 8.450 0.000 0.000 0.951712 0.105908 0.018538 1.000000 + 1131 1 10 4 0 12 8.450 19770.035 30639.8 28334.2 374.915 8.450 0.000 0.000 0.951712 0.105908 0.018538 1.000000 + 1132 1 7 7 4 24 8.598 19942.705 4338.6 5199.0 66.132 8.598 0.000 0.000 0.960024 0.104911 0.018134 1.000000 + 1133 1 7 8 1 24 8.598 19942.705 32677.9 39158.2 498.098 8.598 0.000 0.000 0.960024 0.104911 0.018134 1.000000 + 1134 1 8 5 5 24 8.598 19942.705 16685.0 19993.7 254.323 8.598 0.000 0.000 0.960024 0.104911 0.018134 1.000000 + 1135 1 8 7 1 24 8.598 19942.705 27027.0 32386.7 411.963 8.598 0.000 0.000 0.960024 0.104911 0.018134 1.000000 + 1136 1 3 10 1 24 8.911 20302.061 218.2 221.5 3.105 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 + 1137 1 5 9 2 24 8.911 20302.061 3919.0 3978.4 55.760 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 + 1138 1 6 7 5 24 8.911 20302.061 27729.2 28149.5 394.539 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 + 1139 1 7 6 5 24 8.911 20302.061 2165.8 2198.6 30.815 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 + 1140 1 9 5 2 24 8.911 20302.061 10503.0 10662.2 149.439 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1141 1 10 3 1 24 8.911 20302.061 25654.7 26037.6 364.960 8.911 0.000 0.000 0.977323 0.102891 0.017346 1.000000 - 1142 1 6 6 6 8 9.076 20489.182 16281.3 15361.9 242.298 9.076 0.000 0.000 0.986331 0.101866 0.016962 1.000000 - 1143 1 10 2 2 24 9.076 20489.182 40906.5 38596.5 608.768 9.076 0.000 0.000 0.986331 0.101866 0.016962 1.000000 - 1144 1 4 9 3 24 9.247 20681.570 3665.3 3718.3 56.492 9.247 0.000 0.000 0.995593 0.100832 0.016586 1.000000 - 1145 1 5 9 0 12 9.247 20681.570 9636.1 9775.5 148.520 9.247 0.000 0.000 0.995593 0.100832 0.016586 1.000000 - 1146 1 9 4 3 24 9.247 20681.570 39286.0 39854.1 605.509 9.247 0.000 0.000 0.995593 0.100832 0.016586 1.000000 - 1147 1 9 5 0 12 9.247 20681.570 3871.3 3927.3 59.668 9.247 0.000 0.000 0.995593 0.100832 0.016586 1.000000 - 1148 1 2 10 0 12 9.425 20879.486 407.9 384.4 9.329 9.425 0.000 0.000 1.005120 0.099789 0.016217 1.000000 - 1149 1 6 8 2 24 9.425 20879.486 7356.4 6931.8 168.237 9.425 0.000 0.000 1.005120 0.099789 0.016217 1.000000 - 1150 1 8 6 2 24 9.425 20879.486 24336.8 22932.0 556.565 9.425 0.000 0.000 1.005120 0.099789 0.016217 1.000000 - 1151 1 10 2 0 12 9.425 20879.486 16.7 15.7 0.381 9.425 0.000 0.000 1.005120 0.099789 0.016217 1.000000 - 1152 1 7 7 2 24 9.610 21083.191 28262.3 31848.5 615.919 9.610 0.000 0.000 1.014926 0.098735 0.015854 1.000000 - 1153 1 10 1 1 24 9.610 21083.191 9008.4 10151.4 196.319 9.610 0.000 0.000 1.014926 0.098735 0.015854 1.000000 - 1154 1 6 8 0 12 9.802 21292.980 1592.9 2462.8 92.206 9.802 0.000 0.000 1.025025 0.097671 0.015499 1.000000 - 1155 1 8 6 0 12 9.802 21292.980 2832.4 4379.3 163.956 9.802 0.000 0.000 1.025025 0.097671 0.015499 1.000000 - 1156 1 10 0 0 6 9.802 21292.980 6254.3 9669.9 362.034 9.802 0.000 0.000 1.025025 0.097671 0.015499 1.000000 - 1157 1 4 9 1 24 10.002 21509.158 535.0 492.3 9.840 10.002 0.000 0.000 1.035432 0.096596 0.015151 1.000000 - 1158 1 5 8 3 24 10.002 21509.158 11968.5 11014.4 220.144 10.002 0.000 0.000 1.035432 0.096596 0.015151 1.000000 - 1159 1 7 7 0 12 10.002 21509.158 826.1 760.3 15.196 10.002 0.000 0.000 1.035432 0.096596 0.015151 1.000000 - 1160 1 8 5 3 24 10.002 21509.158 1579.5 1453.6 29.053 10.002 0.000 0.000 1.035432 0.096596 0.015151 1.000000 - 1161 1 9 4 1 24 10.002 21509.158 30620.0 28178.9 563.211 10.002 0.000 0.000 1.035432 0.096596 0.015151 1.000000 - 1162 1 8 4 4 24 10.211 21732.061 18705.8 15646.3 641.535 10.211 0.000 0.000 1.046162 0.095510 0.014810 1.000000 - 1163 1 3 9 2 24 10.428 21962.033 215112.5 219839.3 988.850 10.428 0.000 0.000 1.057233 0.094413 0.014475 1.000000 - 1164 1 6 7 3 24 10.428 21962.033 1489.1 1521.8 6.845 10.428 0.000 0.000 1.057233 0.094413 0.014475 1.000000 - 1165 1 7 6 3 24 10.428 21962.033 130845.4 133720.5 601.483 10.428 0.000 0.000 1.057233 0.094413 0.014475 1.000000 - 1166 1 9 3 2 24 10.428 21962.033 26233.9 26810.3 120.594 10.428 0.000 0.000 1.057233 0.094413 0.014475 1.000000 + 1141 1 10 3 1 24 8.911 20302.061 25656.6 26045.4 365.049 8.911 0.000 0.000 0.977323 0.102890 0.017346 1.000000 + 1142 1 6 6 6 8 9.076 20489.182 16281.7 15365.8 242.347 9.076 0.000 0.000 0.986331 0.101865 0.016962 1.000000 + 1143 1 10 2 2 24 9.076 20489.182 40910.2 38609.0 608.934 9.076 0.000 0.000 0.986331 0.101865 0.016962 1.000000 + 1144 1 4 9 3 24 9.247 20681.570 3664.7 3718.5 56.494 9.247 0.000 0.000 0.995593 0.100831 0.016586 1.000000 + 1145 1 5 9 0 12 9.247 20681.570 9637.1 9778.6 148.562 9.247 0.000 0.000 0.995593 0.100831 0.016586 1.000000 + 1146 1 9 4 3 24 9.247 20681.570 39288.4 39865.3 605.655 9.247 0.000 0.000 0.995593 0.100831 0.016586 1.000000 + 1147 1 9 5 0 12 9.247 20681.570 3872.6 3929.5 59.698 9.247 0.000 0.000 0.995593 0.100831 0.016586 1.000000 + 1148 1 2 10 0 12 9.425 20879.486 408.2 384.7 9.337 9.425 0.000 0.000 1.005120 0.099788 0.016217 1.000000 + 1149 1 6 8 2 24 9.425 20879.486 7357.5 6934.6 168.296 9.425 0.000 0.000 1.005120 0.099788 0.016217 1.000000 + 1150 1 8 6 2 24 9.425 20879.486 24336.7 22937.8 556.681 9.425 0.000 0.000 1.005120 0.099788 0.016217 1.000000 + 1151 1 10 2 0 12 9.425 20879.486 16.7 15.7 0.381 9.425 0.000 0.000 1.005120 0.099788 0.016217 1.000000 + 1152 1 7 7 2 24 9.610 21083.191 28265.5 31858.5 616.101 9.610 0.000 0.000 1.014926 0.098734 0.015854 1.000000 + 1153 1 10 1 1 24 9.610 21083.191 9007.8 10152.9 196.344 9.610 0.000 0.000 1.014926 0.098734 0.015854 1.000000 + 1154 1 6 8 0 12 9.802 21292.980 1593.3 2463.8 92.244 9.802 0.000 0.000 1.025025 0.097670 0.015499 1.000000 + 1155 1 8 6 0 12 9.802 21292.980 2832.5 4380.1 163.988 9.802 0.000 0.000 1.025025 0.097670 0.015499 1.000000 + 1156 1 10 0 0 6 9.802 21292.980 6254.7 9672.3 362.120 9.802 0.000 0.000 1.025025 0.097670 0.015499 1.000000 + 1157 1 4 9 1 24 10.002 21509.158 534.9 492.3 9.840 10.002 0.000 0.000 1.035432 0.096595 0.015151 1.000000 + 1158 1 5 8 3 24 10.002 21509.158 11970.0 11018.5 220.224 10.002 0.000 0.000 1.035432 0.096595 0.015151 1.000000 + 1159 1 7 7 0 12 10.002 21509.158 825.9 760.3 15.195 10.002 0.000 0.000 1.035432 0.096595 0.015151 1.000000 + 1160 1 8 5 3 24 10.002 21509.158 1580.6 1455.0 29.080 10.002 0.000 0.000 1.035432 0.096595 0.015151 1.000000 + 1161 1 9 4 1 24 10.002 21509.158 30618.4 28184.5 563.315 10.002 0.000 0.000 1.035432 0.096595 0.015151 1.000000 + 1162 1 8 4 4 24 10.211 21732.061 18706.2 15651.0 641.697 10.211 0.000 0.000 1.046162 0.095509 0.014810 1.000000 + 1163 1 3 9 2 24 10.428 21962.033 215118.9 219896.4 989.099 10.428 0.000 0.000 1.057233 0.094412 0.014475 1.000000 + 1164 1 6 7 3 24 10.428 21962.033 1489.1 1522.2 6.847 10.428 0.000 0.000 1.057233 0.094412 0.014475 1.000000 + 1165 1 7 6 3 24 10.428 21962.033 130848.6 133754.7 601.631 10.428 0.000 0.000 1.057233 0.094412 0.014475 1.000000 + 1166 1 9 3 2 24 10.428 21962.033 26235.6 26818.3 120.629 10.428 0.000 0.000 1.057233 0.094412 0.014475 1.000000 1167 1 3 9 0 12 10.891 22444.773 6.4 5.2 0.068 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1168 1 5 7 4 24 10.891 22444.773 15456.2 12674.5 165.165 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1169 1 5 8 1 24 10.891 22444.773 6756.9 5540.9 72.205 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1170 1 7 5 4 24 10.891 22444.773 46882.5 38444.9 500.987 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1171 1 8 5 1 24 10.891 22444.773 22901.4 18779.8 244.725 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1172 1 9 3 0 12 10.891 22444.773 360.0 295.2 3.847 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 - 1173 1 6 6 4 24 11.139 22698.395 11249.7 3867.2 535.089 11.139 0.000 0.000 1.092681 0.091049 0.013515 1.000000 - 1174 1 2 9 1 24 11.398 22960.812 44973.8 46661.7 147.918 11.398 0.000 0.000 1.105313 0.089902 0.013209 1.000000 - 1175 1 6 5 5 24 11.398 22960.812 117315.4 121718.5 385.849 11.398 0.000 0.000 1.105313 0.089902 0.013209 1.000000 - 1176 1 6 7 1 24 11.398 22960.812 215580.0 223671.1 709.039 11.398 0.000 0.000 1.105313 0.089902 0.013209 1.000000 - 1177 1 7 6 1 24 11.398 22960.812 5541.9 5749.9 18.227 11.398 0.000 0.000 1.105313 0.089902 0.013209 1.000000 - 1178 1 9 2 1 24 11.398 22960.812 138028.5 143209.0 453.974 11.398 0.000 0.000 1.105313 0.089902 0.013209 1.000000 - 1179 1 4 8 2 24 11.669 23232.549 63120.8 82136.6 613.499 11.669 0.000 0.000 1.118395 0.088742 0.012910 1.000000 - 1180 1 8 4 2 24 11.669 23232.549 26303.2 34227.3 255.652 11.669 0.000 0.000 1.118395 0.088742 0.012910 1.000000 - 1181 1 1 9 0 12 11.954 23514.164 5709.4 6025.1 53.012 11.954 0.000 0.000 1.131951 0.087568 0.012618 1.000000 - 1182 1 8 3 3 24 11.954 23514.164 65879.0 69520.9 611.689 11.954 0.000 0.000 1.131951 0.087568 0.012618 1.000000 - 1183 1 9 1 0 12 11.954 23514.164 30803.6 32506.5 286.013 11.954 0.000 0.000 1.131951 0.087568 0.012618 1.000000 - 1184 1 4 8 0 12 12.253 23806.277 26351.6 27992.4 418.566 12.253 0.000 0.000 1.146013 0.086380 0.012333 1.000000 - 1185 1 8 4 0 12 12.253 23806.277 23277.3 24726.7 369.734 12.253 0.000 0.000 1.146013 0.086380 0.012333 1.000000 - 1186 1 5 7 2 24 12.567 24109.553 24382.2 20205.6 443.893 12.567 0.000 0.000 1.160613 0.085177 0.012055 1.000000 - 1187 1 7 5 2 24 12.567 24109.553 17170.6 14229.4 312.602 12.567 0.000 0.000 1.160613 0.085177 0.012055 1.000000 - 1188 1 6 6 2 24 12.898 24424.725 28605.8 21312.4 690.610 12.898 0.000 0.000 1.175785 0.083958 0.011784 1.000000 - 1189 1 3 8 1 24 13.246 24752.586 4696.4 4978.6 42.743 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1190 1 4 7 3 24 13.246 24752.586 5413.5 5738.8 49.269 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1191 1 5 7 0 12 13.246 24752.586 3878.4 4111.5 35.298 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1192 1 7 4 3 24 13.246 24752.586 80260.7 85083.2 730.464 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1193 1 7 5 0 12 13.246 24752.586 3426.8 3632.7 31.188 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1194 1 8 3 1 24 13.246 24752.586 5039.0 5341.7 45.860 13.246 0.000 0.000 1.191568 0.082723 0.011521 1.000000 - 1195 1 6 6 0 12 13.614 25094.018 33446.7 33295.6 545.229 13.614 0.000 0.000 1.208004 0.081471 0.011264 1.000000 - 1196 1 8 2 2 24 13.614 25094.018 11934.0 11880.1 194.542 13.614 0.000 0.000 1.208004 0.081471 0.011264 1.000000 - 1197 1 5 6 3 24 14.003 25449.980 19442.9 19203.8 135.454 14.003 0.000 0.000 1.225140 0.080202 0.011014 1.000000 - 1198 1 6 5 3 24 14.003 25449.980 120146.3 118668.2 837.029 14.003 0.000 0.000 1.225140 0.080202 0.011014 1.000000 - 1199 1 2 8 0 12 14.415 25821.533 25481.7 27240.9 165.479 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 - 1200 1 6 4 4 24 14.415 25821.533 33342.7 35644.5 216.528 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 + 1168 1 5 7 4 24 10.891 22444.773 15457.6 12679.0 165.218 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 + 1169 1 5 8 1 24 10.891 22444.773 6755.7 5541.3 72.208 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 + 1170 1 7 5 4 24 10.891 22444.773 46884.8 38456.9 501.126 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 + 1171 1 8 5 1 24 10.891 22444.773 22900.6 18784.1 244.772 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 + 1172 1 9 3 0 12 10.891 22444.773 360.2 295.4 3.850 10.891 0.000 0.000 1.080472 0.092182 0.013828 1.000000 + 1173 1 6 6 4 24 11.139 22698.395 11251.3 3869.7 535.238 11.139 0.000 0.000 1.092681 0.091048 0.013515 1.000000 + 1174 1 2 9 1 24 11.398 22960.812 44976.3 46675.1 147.960 11.398 0.000 0.000 1.105313 0.089901 0.013209 1.000000 + 1175 1 6 5 5 24 11.398 22960.812 117316.2 121747.4 385.939 11.398 0.000 0.000 1.105313 0.089901 0.013209 1.000000 + 1176 1 6 7 1 24 11.398 22960.812 215581.7 223724.5 709.206 11.398 0.000 0.000 1.105313 0.089901 0.013209 1.000000 + 1177 1 7 6 1 24 11.398 22960.812 5542.3 5751.6 18.233 11.398 0.000 0.000 1.105313 0.089901 0.013209 1.000000 + 1178 1 9 2 1 24 11.398 22960.812 138035.8 143249.6 454.101 11.398 0.000 0.000 1.105313 0.089901 0.013209 1.000000 + 1179 1 4 8 2 24 11.669 23232.549 63124.9 82158.7 613.653 11.669 0.000 0.000 1.118395 0.088741 0.012910 1.000000 + 1180 1 8 4 2 24 11.669 23232.549 26305.7 34237.6 255.725 11.669 0.000 0.000 1.118395 0.088741 0.012910 1.000000 + 1181 1 1 9 0 12 11.954 23514.164 5709.0 6026.2 53.022 11.954 0.000 0.000 1.131951 0.087567 0.012618 1.000000 + 1182 1 8 3 3 24 11.954 23514.164 65878.3 69538.2 611.833 11.954 0.000 0.000 1.131951 0.087567 0.012618 1.000000 + 1183 1 9 1 0 12 11.954 23514.164 30805.2 32516.6 286.097 11.954 0.000 0.000 1.131951 0.087567 0.012618 1.000000 + 1184 1 4 8 0 12 12.253 23806.277 26352.9 28000.2 418.672 12.253 0.000 0.000 1.146013 0.086379 0.012333 1.000000 + 1185 1 8 4 0 12 12.253 23806.277 23278.6 24733.8 369.830 12.253 0.000 0.000 1.146013 0.086379 0.012333 1.000000 + 1186 1 5 7 2 24 12.567 24109.553 24384.2 20212.0 444.017 12.567 0.000 0.000 1.160613 0.085176 0.012055 1.000000 + 1187 1 7 5 2 24 12.567 24109.553 17170.9 14233.0 312.669 12.567 0.000 0.000 1.160613 0.085176 0.012055 1.000000 + 1188 1 6 6 2 24 12.898 24424.725 28605.5 21318.6 690.782 12.898 0.000 0.000 1.175785 0.083957 0.011784 1.000000 + 1189 1 3 8 1 24 13.246 24752.586 4695.2 4978.7 42.743 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1190 1 4 7 3 24 13.246 24752.586 5412.5 5739.2 49.272 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1191 1 5 7 0 12 13.246 24752.586 3878.9 4113.1 35.312 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1192 1 7 4 3 24 13.246 24752.586 80261.4 85106.3 730.656 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1193 1 7 5 0 12 13.246 24752.586 3427.4 3634.3 31.201 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1194 1 8 3 1 24 13.246 24752.586 5039.2 5343.4 45.875 13.246 0.000 0.000 1.191568 0.082722 0.011521 1.000000 + 1195 1 6 6 0 12 13.614 25094.018 33449.9 33306.3 545.390 13.614 0.000 0.000 1.208004 0.081470 0.011264 1.000000 + 1196 1 8 2 2 24 13.614 25094.018 11933.4 11882.2 194.570 13.614 0.000 0.000 1.208004 0.081470 0.011264 1.000000 + 1197 1 5 6 3 24 14.003 25449.980 19445.4 19211.1 135.504 14.003 0.000 0.000 1.225140 0.080201 0.011014 1.000000 + 1198 1 6 5 3 24 14.003 25449.980 120144.7 118697.1 837.224 14.003 0.000 0.000 1.225140 0.080201 0.011014 1.000000 + 1199 1 2 8 0 12 14.415 25821.533 25481.7 27248.2 165.521 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 + 1200 1 6 4 4 24 14.415 25821.533 33342.2 35653.7 216.581 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1201 1 8 2 0 12 14.415 25821.533 98201.7 104981.2 637.723 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 - 1202 1 4 7 1 24 14.852 26209.850 5415.1 4817.3 131.773 14.852 0.000 0.000 1.261719 0.077608 0.010536 1.000000 - 1203 1 5 5 4 24 14.852 26209.850 5334.4 4745.5 129.808 14.852 0.000 0.000 1.261719 0.077608 0.010536 1.000000 - 1204 1 7 4 1 24 14.852 26209.850 11199.6 9963.2 272.533 14.852 0.000 0.000 1.261719 0.077608 0.010536 1.000000 - 1205 1 8 1 1 24 14.852 26209.850 5908.2 5255.9 143.771 14.852 0.000 0.000 1.261719 0.077608 0.010536 1.000000 - 1206 1 8 0 0 6 15.316 26616.229 44183.6 36254.2 751.986 15.316 0.000 0.000 1.281282 0.076281 0.010307 1.000000 - 1207 1 3 7 2 24 15.810 27042.115 168720.4 174017.1 483.591 15.810 0.000 0.000 1.301784 0.074934 0.010085 1.000000 - 1208 1 5 6 1 24 15.810 27042.115 71352.5 73592.5 204.513 15.810 0.000 0.000 1.301784 0.074934 0.010085 1.000000 - 1209 1 6 5 1 24 15.810 27042.115 239629.1 247152.0 686.832 15.810 0.000 0.000 1.301784 0.074934 0.010085 1.000000 - 1210 1 7 3 2 24 15.810 27042.115 92019.0 94907.8 263.748 15.810 0.000 0.000 1.301784 0.074934 0.010085 1.000000 - 1211 1 3 7 0 12 16.900 27959.055 3179.0 204.1 123.033 16.900 0.000 0.000 1.345924 0.072172 0.009663 1.000000 - 1212 1 7 3 0 12 16.900 27959.055 15627.0 1003.2 604.784 16.900 0.000 0.000 1.345924 0.072172 0.009663 1.000000 - 1213 1 4 6 2 24 17.504 28453.943 47938.7 53342.6 352.536 17.504 0.000 0.000 1.369748 0.070756 0.009463 1.000000 - 1214 1 6 4 2 24 17.504 28453.943 89206.8 99262.8 656.019 17.504 0.000 0.000 1.369748 0.070756 0.009463 1.000000 - 1215 1 2 7 1 24 18.152 28976.080 108882.9 111464.6 376.655 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 - 1216 1 5 5 2 24 18.152 28976.080 43608.2 44642.2 150.852 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 - 1217 1 6 3 3 24 18.152 28976.080 5533.7 5664.9 19.142 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 - 1218 1 7 2 1 24 18.152 28976.080 222796.2 228078.8 770.711 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 - 1219 1 4 6 0 12 18.850 29528.053 149763.0 164060.0 827.614 18.850 0.000 0.000 1.421455 0.067844 0.009083 1.000000 - 1220 1 6 4 0 12 18.850 29528.053 47259.3 51770.8 261.162 18.850 0.000 0.000 1.421455 0.067844 0.009083 1.000000 - 1221 1 1 7 0 12 19.604 30112.826 2320.7 2208.6 10.157 19.604 0.000 0.000 1.449605 0.066347 0.008904 1.000000 - 1222 1 4 5 3 24 19.604 30112.826 2190.9 2085.0 9.588 19.604 0.000 0.000 1.449605 0.066347 0.008904 1.000000 - 1223 1 5 4 3 24 19.604 30112.826 228908.0 217848.5 1001.820 19.604 0.000 0.000 1.449605 0.066347 0.008904 1.000000 - 1224 1 5 5 0 12 19.604 30112.826 6829.3 6499.3 29.888 19.604 0.000 0.000 1.449605 0.066347 0.008904 1.000000 - 1225 1 7 1 0 12 19.604 30112.826 23401.6 22271.0 102.418 19.604 0.000 0.000 1.449605 0.066347 0.008904 1.000000 - 1226 1 4 4 4 8 20.421 30733.771 97615.3 93091.5 915.179 20.421 0.000 0.000 1.479497 0.064819 0.008731 1.000000 - 1227 1 3 6 1 24 21.309 31394.787 179510.6 180179.8 826.548 21.309 0.000 0.000 1.511318 0.063259 0.008566 1.000000 - 1228 1 6 3 1 24 21.309 31394.787 73662.6 73937.2 339.176 21.309 0.000 0.000 1.511318 0.063259 0.008566 1.000000 - 1229 1 6 2 2 24 22.278 32100.377 203755.2 218100.4 1129.232 22.278 0.000 0.000 1.545284 0.061664 0.008408 1.000000 - 1230 1 4 5 1 24 23.338 32855.785 143309.5 140255.0 813.469 23.338 0.000 0.000 1.581649 0.060033 0.008256 1.000000 - 1231 1 5 4 1 24 23.338 32855.785 57488.7 56263.3 326.324 23.338 0.000 0.000 1.581649 0.060033 0.008256 1.000000 - 1232 1 2 6 0 12 24.505 33667.160 298.3 267.8 5.668 24.505 0.000 0.000 1.620708 0.058363 0.008112 1.000000 - 1233 1 6 2 0 12 24.505 33667.160 48179.1 43247.0 915.459 24.505 0.000 0.000 1.620708 0.058363 0.008112 1.000000 - 1234 1 3 5 2 24 25.795 34541.777 327793.3 336683.3 683.993 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 - 1235 1 5 3 2 24 25.795 34541.777 248084.5 254812.7 517.668 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 - 1236 1 6 1 1 24 25.795 34541.777 349652.7 359135.5 729.606 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 - 1237 1 4 4 2 24 27.228 35488.301 221829.9 212594.5 1067.997 27.228 0.000 0.000 1.708376 0.054892 0.007845 1.000000 - 1238 1 6 0 0 6 27.228 35488.301 54182.3 51926.5 260.860 27.228 0.000 0.000 1.708376 0.054892 0.007845 1.000000 - 1239 1 3 5 0 12 28.830 36517.164 1267.6 1187.1 12.233 28.830 0.000 0.000 1.757904 0.053084 0.007722 1.000000 - 1240 1 4 3 3 24 28.830 36517.164 30051.5 28143.5 290.009 28.830 0.000 0.000 1.757904 0.053084 0.007722 1.000000 - 1241 1 5 3 0 12 28.830 36517.164 91686.6 85865.1 884.811 28.830 0.000 0.000 1.757904 0.053084 0.007722 1.000000 - 1242 1 4 4 0 12 30.632 37641.031 1044590.8 1033141.4 2188.927 30.632 0.000 0.000 1.812006 0.051222 0.007606 1.000000 - 1243 1 2 5 1 24 32.674 38875.488 1051350.6 1096924.1 1883.565 32.674 0.000 0.000 1.871432 0.049301 0.007496 1.000000 - 1244 1 5 2 1 24 32.674 38875.488 470133.3 490512.4 842.275 32.674 0.000 0.000 1.871432 0.049301 0.007496 1.000000 - 1245 1 1 5 0 12 37.701 41758.973 115330.6 113813.9 187.486 37.701 0.000 0.000 2.010241 0.045256 0.007299 1.000000 - 1246 1 3 4 1 24 37.701 41758.973 1289414.8 1272457.4 2096.121 37.701 0.000 0.000 2.010241 0.045256 0.007299 1.000000 - 1247 1 4 3 1 24 37.701 41758.973 603514.9 595578.0 981.097 37.701 0.000 0.000 2.010241 0.045256 0.007299 1.000000 - 1248 1 5 1 0 12 37.701 41758.973 20767.2 20494.1 33.760 37.701 0.000 0.000 2.010241 0.045256 0.007299 1.000000 - 1249 1 4 2 2 24 40.842 43464.121 60188.8 39581.8 1485.878 40.842 0.000 0.000 2.092325 0.043117 0.007212 1.000000 - 1250 1 3 3 2 24 44.555 45396.789 2789830.0 2810801.5 3939.975 44.555 0.000 0.000 2.185362 0.040886 0.007131 1.000000 - 1251 1 2 4 0 12 49.011 47612.555 643525.7 665281.6 1579.978 49.011 0.000 0.000 2.292027 0.038552 0.007057 1.000000 - 1252 1 4 2 0 12 49.011 47612.555 600690.0 620997.7 1474.808 49.011 0.000 0.000 2.292027 0.038552 0.007057 1.000000 - 1253 1 3 3 0 12 54.456 50188.035 11926.5 12012.8 34.831 54.456 0.000 0.000 2.416008 0.036098 0.006990 1.000000 - 1254 1 4 1 1 24 54.456 50188.035 992415.1 999589.7 2898.277 54.456 0.000 0.000 2.416008 0.036098 0.006990 1.000000 - 1255 1 4 0 0 6 61.263 53232.457 507514.4 511873.9 2602.469 61.263 0.000 0.000 2.562564 0.033503 0.006930 1.000000 - 1256 1 2 3 1 24 70.015 56907.887 234928.7 245963.9 1051.334 70.015 0.000 0.000 2.739496 0.030740 0.006877 1.000000 - 1257 1 3 2 1 24 70.015 56907.887 496216.7 519525.2 2220.629 70.015 0.000 0.000 2.739496 0.030740 0.006877 1.000000 - 1258 1 2 2 2 8 81.685 61467.543 528388.1 511002.3 3391.726 81.685 0.000 0.000 2.958994 0.027771 0.006832 1.000000 - 1259 1 1 3 0 12 98.022 67334.320 42530.7 42211.5 425.114 98.022 0.000 0.000 3.241416 0.024543 0.006793 1.000000 - 1260 1 3 1 0 12 98.022 67334.320 342465.2 339894.7 3423.096 98.022 0.000 0.000 3.241416 0.024543 0.006793 1.000000 + 1201 1 8 2 0 12 14.415 25821.533 98201.0 105008.8 637.884 14.415 0.000 0.000 1.243026 0.078914 0.010771 1.000000 + 1202 1 4 7 1 24 14.852 26209.850 5415.8 4819.3 131.819 14.852 0.000 0.000 1.261719 0.077607 0.010536 1.000000 + 1203 1 5 5 4 24 14.852 26209.850 5333.2 4745.8 129.808 14.852 0.000 0.000 1.261719 0.077607 0.010536 1.000000 + 1204 1 7 4 1 24 14.852 26209.850 11200.4 9966.8 272.614 14.852 0.000 0.000 1.261719 0.077607 0.010536 1.000000 + 1205 1 8 1 1 24 14.852 26209.850 5908.8 5258.0 143.817 14.852 0.000 0.000 1.261719 0.077607 0.010536 1.000000 + 1206 1 8 0 0 6 15.316 26616.229 44181.7 36264.8 752.175 15.316 0.000 0.000 1.281282 0.076280 0.010307 1.000000 + 1207 1 3 7 2 24 15.810 27042.115 168712.8 174059.7 483.708 15.810 0.000 0.000 1.301784 0.074933 0.010085 1.000000 + 1208 1 5 6 1 24 15.810 27042.115 71350.1 73611.4 204.564 15.810 0.000 0.000 1.301784 0.074933 0.010085 1.000000 + 1209 1 6 5 1 24 15.810 27042.115 239620.0 247214.1 687.003 15.810 0.000 0.000 1.301784 0.074933 0.010085 1.000000 + 1210 1 7 3 2 24 15.810 27042.115 92018.5 94934.7 263.822 15.810 0.000 0.000 1.301784 0.074933 0.010085 1.000000 + 1211 1 3 7 0 12 16.900 27959.055 3177.8 204.0 123.024 16.900 0.000 0.000 1.345924 0.072171 0.009663 1.000000 + 1212 1 7 3 0 12 16.900 27959.055 15627.0 1003.1 604.976 16.900 0.000 0.000 1.345924 0.072171 0.009663 1.000000 + 1213 1 4 6 2 24 17.504 28453.943 47937.9 53356.5 352.630 17.504 0.000 0.000 1.369748 0.070755 0.009463 1.000000 + 1214 1 6 4 2 24 17.504 28453.943 89203.8 99287.0 656.181 17.504 0.000 0.000 1.369748 0.070755 0.009463 1.000000 + 1215 1 2 7 1 24 18.152 28976.080 108874.7 111492.2 376.748 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 + 1216 1 5 5 2 24 18.152 28976.080 43605.9 44654.2 150.893 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 + 1217 1 6 3 3 24 18.152 28976.080 5532.9 5666.0 19.146 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 + 1218 1 7 2 1 24 18.152 28976.080 222780.1 228136.0 770.905 18.152 0.000 0.000 1.394883 0.069313 0.009269 1.000000 + 1219 1 4 6 0 12 18.850 29528.053 149752.7 164100.9 827.823 18.850 0.000 0.000 1.421455 0.067844 0.009083 1.000000 + 1220 1 6 4 0 12 18.850 29528.053 47256.2 51783.9 261.229 18.850 0.000 0.000 1.421455 0.067844 0.009083 1.000000 + 1221 1 1 7 0 12 19.604 30112.826 2321.7 2210.2 10.164 19.604 0.000 0.000 1.449605 0.066346 0.008904 1.000000 + 1222 1 4 5 3 24 19.604 30112.826 2191.5 2086.2 9.594 19.604 0.000 0.000 1.449605 0.066346 0.008904 1.000000 + 1223 1 5 4 3 24 19.604 30112.826 228895.3 217899.0 1002.055 19.604 0.000 0.000 1.449605 0.066346 0.008904 1.000000 + 1224 1 5 5 0 12 19.604 30112.826 6830.6 6502.4 29.903 19.604 0.000 0.000 1.449605 0.066346 0.008904 1.000000 + 1225 1 7 1 0 12 19.604 30112.826 23401.6 22277.4 102.447 19.604 0.000 0.000 1.449605 0.066346 0.008904 1.000000 + 1226 1 4 4 4 8 20.421 30733.771 97608.8 93114.4 915.409 20.421 0.000 0.000 1.479497 0.064818 0.008731 1.000000 + 1227 1 3 6 1 24 21.309 31394.787 179497.9 180223.8 826.752 21.309 0.000 0.000 1.511318 0.063258 0.008566 1.000000 + 1228 1 6 3 1 24 21.309 31394.787 73658.9 73956.8 339.266 21.309 0.000 0.000 1.511318 0.063258 0.008566 1.000000 + 1229 1 6 2 2 24 22.278 32100.377 203748.1 218155.3 1129.517 22.278 0.000 0.000 1.545284 0.061664 0.008408 1.000000 + 1230 1 4 5 1 24 23.338 32855.785 143302.0 140293.8 813.694 23.338 0.000 0.000 1.581649 0.060033 0.008256 1.000000 + 1231 1 5 4 1 24 23.338 32855.785 57480.9 56274.3 326.387 23.338 0.000 0.000 1.581649 0.060033 0.008256 1.000000 + 1232 1 2 6 0 12 24.505 33667.160 298.4 268.0 5.673 24.505 0.000 0.000 1.620708 0.058362 0.008112 1.000000 + 1233 1 6 2 0 12 24.505 33667.160 48177.2 43258.1 915.687 24.505 0.000 0.000 1.620708 0.058362 0.008112 1.000000 + 1234 1 3 5 2 24 25.795 34541.777 327771.0 336768.6 684.166 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 + 1235 1 5 3 2 24 25.795 34541.777 248067.3 254877.0 517.798 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 + 1236 1 6 1 1 24 25.795 34541.777 349629.0 359226.7 729.791 25.795 0.000 0.000 1.662811 0.056650 0.007975 1.000000 + 1237 1 4 4 2 24 27.228 35488.301 221814.3 212651.2 1068.281 27.228 0.000 0.000 1.708376 0.054891 0.007845 1.000000 + 1238 1 6 0 0 6 27.228 35488.301 54174.8 51936.9 260.911 27.228 0.000 0.000 1.708376 0.054891 0.007845 1.000000 + 1239 1 3 5 0 12 28.830 36517.164 1267.9 1187.8 12.239 28.830 0.000 0.000 1.757904 0.053083 0.007722 1.000000 + 1240 1 4 3 3 24 28.830 36517.164 30049.8 28151.1 290.087 28.830 0.000 0.000 1.757904 0.053083 0.007722 1.000000 + 1241 1 5 3 0 12 28.830 36517.164 91678.7 85886.1 885.026 28.830 0.000 0.000 1.757904 0.053083 0.007722 1.000000 + 1242 1 4 4 0 12 30.632 37641.031 1044508.8 1033402.6 2189.481 30.632 0.000 0.000 1.812006 0.051222 0.007606 1.000000 + 1243 1 2 5 1 24 32.674 38875.488 1051262.6 1097201.0 1884.040 32.674 0.000 0.000 1.871432 0.049301 0.007496 1.000000 + 1244 1 5 2 1 24 32.674 38875.488 470096.2 490638.7 842.492 32.674 0.000 0.000 1.871432 0.049301 0.007496 1.000000 + 1245 1 1 5 0 12 37.700 41758.973 115316.0 113839.0 187.527 37.700 0.000 0.000 2.010241 0.045256 0.007299 1.000000 + 1246 1 3 4 1 24 37.700 41758.973 1289305.0 1272792.0 2096.670 37.700 0.000 0.000 2.010241 0.045256 0.007299 1.000000 + 1247 1 4 3 1 24 37.700 41758.973 603450.2 595721.4 981.332 37.700 0.000 0.000 2.010241 0.045256 0.007299 1.000000 + 1248 1 5 1 0 12 37.700 41758.973 20763.6 20497.6 33.766 37.700 0.000 0.000 2.010241 0.045256 0.007299 1.000000 + 1249 1 4 2 2 24 40.842 43464.121 60182.2 39592.9 1486.237 40.842 0.000 0.000 2.092325 0.043116 0.007212 1.000000 + 1250 1 3 3 2 24 44.555 45396.789 2789516.0 2811512.8 3940.967 44.555 0.000 0.000 2.185362 0.040886 0.007131 1.000000 + 1251 1 2 4 0 12 49.011 47612.555 643446.7 665451.2 1580.381 49.011 0.000 0.000 2.292027 0.038552 0.007057 1.000000 + 1252 1 4 2 0 12 49.011 47612.555 600614.1 621153.9 1475.179 49.011 0.000 0.000 2.292027 0.038552 0.007057 1.000000 + 1253 1 3 3 0 12 54.456 50188.035 11925.3 12015.9 34.840 54.456 0.000 0.000 2.416008 0.036097 0.006990 1.000000 + 1254 1 4 1 1 24 54.456 50188.035 992303.8 999844.1 2899.026 54.456 0.000 0.000 2.416008 0.036097 0.006990 1.000000 + 1255 1 4 0 0 6 61.263 53232.457 507453.0 512006.0 2603.072 61.263 0.000 0.000 2.562564 0.033502 0.006930 1.000000 + 1256 1 2 3 1 24 70.015 56907.887 234894.0 246025.9 1051.590 70.015 0.000 0.000 2.739496 0.030739 0.006877 1.000000 + 1257 1 3 2 1 24 70.015 56907.887 496145.2 519658.0 2221.178 70.015 0.000 0.000 2.739496 0.030739 0.006877 1.000000 + 1258 1 2 2 2 8 81.684 61467.543 528331.4 511135.2 3392.554 81.684 0.000 0.000 2.958994 0.027771 0.006832 1.000000 + 1259 1 1 3 0 12 98.021 67334.320 42523.8 42220.0 425.197 98.021 0.000 0.000 3.241416 0.024543 0.006793 1.000000 + 1260 1 3 1 0 12 98.021 67334.320 342431.2 339984.6 3423.985 98.021 0.000 0.000 3.241416 0.024543 0.006793 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1261 1 2 2 0 12 122.527 75282.062 2880883.2 2832595.5 9291.361 122.527 0.000 0.000 3.624013 0.020973 0.006761 1.000000 - 1262 1 2 1 1 24 163.369 86928.242 2234599.0 2208019.5 11798.152 163.369 0.000 0.000 4.184649 0.016920 0.006737 1.000000 + 1261 1 2 2 0 12 122.527 75282.062 2880498.5 2833319.0 9293.752 122.527 0.000 0.000 3.624013 0.020973 0.006761 1.000000 + 1262 1 2 1 1 24 163.369 86928.242 2234270.0 2208583.2 11801.044 163.369 0.000 0.000 4.184649 0.016920 0.006737 1.000000 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Y5Al3O12 Nuclear - => Bragg R-factor: 3.99 Vol: 1076.971( 0.000) Fract(%): 100.00( 0.63) + => Bragg R-factor: 3.99 Vol: 1076.971( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 19.6 ATZ: 17501.770 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Beta1_ph1_pat1 0.97076381E-02( +/- 0.25165902E-03 ) - -> Parameter number 2 : Scale_ph1_pat1 4.0199213 ( +/- 0.18034674E-01 ) - -> Parameter number 3 : Alpha1_ph1_pat1 0.10962211 ( +/- 0.23273444E-02 ) - -> Parameter number 4 : Beta0_ph1_pat1 0.67049800E-02( +/- 0.35157740E-04 ) - -> Parameter number 5 : Alpha0_ph1_pat1 -0.92755072E-02( +/- 0.97501290E-03 ) - -> Parameter number 6 : Sig-2_ph1_pat1 15.695944 ( +/- 0.77429295 ) - -> Parameter number 7 : Dtt1_pat1 20773.123 ( +/- 0.34952900 ) - -> Parameter number 8 : Zero_pat1 -13.881660 ( +/- 0.51615024 ) - -> Parameter number 9 : Bck_27_pat1 262.42114 ( +/- 15.162102 ) - -> Parameter number 10 : X_Ca1_ph1 0.46609882 ( +/- 0.35050014E-03 ) - -> Parameter number 11 : X_Al1_ph1 0.25162852 ( +/- 0.66147256E-03 ) - -> Parameter number 12 : Biso_Ca1_ph1 0.88721049 ( +/- 0.80666266E-01 ) - -> Parameter number 13 : Biso_Al1_ph1 0.65230036 ( +/- 0.87956369E-01 ) - -> Parameter number 14 : X_Na1_ph1 0.84720269E-01( +/- 0.38642276E-03 ) - -> Parameter number 15 : Biso_Na1_ph1 1.8916789 ( +/- 0.18805525 ) - -> Parameter number 16 : Biso_F1_ph1 0.89534771 ( +/- 0.62653773E-01 ) - -> Parameter number 17 : X_F1_ph1 0.13747935 ( +/- 0.26878202E-03 ) - -> Parameter number 18 : Y_F1_ph1 0.30532992 ( +/- 0.25424105E-03 ) - -> Parameter number 19 : Z_F1_ph1 0.11947035 ( +/- 0.27134569E-03 ) - -> Parameter number 20 : X_F2_ph1 0.36263111 ( +/- 0.31856401E-03 ) - -> Parameter number 21 : Y_F2_ph1 0.36333010 ( +/- 0.33495811E-03 ) - -> Parameter number 22 : Z_F2_ph1 0.18668990 ( +/- 0.28046398E-03 ) - -> Parameter number 23 : X_F3_ph1 0.46120074 ( +/- 0.17044434E-03 ) - -> Parameter number 24 : Biso_F2_ph1 1.2717477 ( +/- 0.63802503E-01 ) - -> Parameter number 25 : Biso_F3_ph1 0.78029478 ( +/- 0.85984536E-01 ) - -> Parameter number 26 : Bck_9_pat1 469.98965 ( +/- 12.240104 ) - -> Parameter number 27 : Bck_0_pat1 522.60162 ( +/- 15.540574 ) - -> Parameter number 28 : Bck_1_pat1 560.03394 ( +/- 25.920834 ) - -> Parameter number 29 : Bck_2_pat1 291.16641 ( +/- 137.94968 ) - -> Parameter number 30 : Bck_3_pat1 548.97003 ( +/- 19.236776 ) - -> Parameter number 31 : Bck_4_pat1 531.04156 ( +/- 17.010670 ) - -> Parameter number 32 : Bck_5_pat1 495.87439 ( +/- 13.883901 ) - -> Parameter number 33 : Bck_6_pat1 428.68692 ( +/- 10.477614 ) - -> Parameter number 34 : Bck_7_pat1 452.52621 ( +/- 10.514510 ) - -> Parameter number 35 : Bck_8_pat1 397.27615 ( +/- 9.4052353 ) - -> Parameter number 36 : Bck_10_pat1 478.45761 ( +/- 9.3998165 ) - -> Parameter number 37 : Bck_11_pat1 380.17941 ( +/- 6.0140519 ) - -> Parameter number 38 : Bck_12_pat1 381.52292 ( +/- 5.3646965 ) - -> Parameter number 39 : Bck_13_pat1 378.66245 ( +/- 4.5869703 ) - -> Parameter number 40 : Bck_14_pat1 343.98767 ( +/- 4.0146437 ) - -> Parameter number 41 : Bck_15_pat1 328.39908 ( +/- 3.6294780 ) - -> Parameter number 42 : Bck_16_pat1 310.70786 ( +/- 3.5281250 ) - -> Parameter number 43 : Bck_17_pat1 322.94995 ( +/- 3.4143081 ) - -> Parameter number 44 : Bck_18_pat1 283.09601 ( +/- 3.3723531 ) - -> Parameter number 45 : Bck_19_pat1 272.68820 ( +/- 3.5323045 ) - -> Parameter number 46 : Bck_20_pat1 256.88174 ( +/- 3.5759909 ) - -> Parameter number 47 : Bck_21_pat1 259.86649 ( +/- 3.6992450 ) - -> Parameter number 48 : Bck_22_pat1 260.76187 ( +/- 3.9316440 ) - -> Parameter number 49 : Bck_23_pat1 262.22113 ( +/- 4.7380772 ) - -> Parameter number 50 : Bck_24_pat1 262.03915 ( +/- 5.7929387 ) - -> Parameter number 51 : Bck_25_pat1 268.18109 ( +/- 5.5700345 ) - -> Parameter number 52 : Bck_26_pat1 268.22943 ( +/- 7.0677371 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 155079153 bytes + => Total approximate array memory (dynamic + static): 127459053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -2726,7 +1963,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.586 seconds - 0.010 minutes + CPU Time: 0.320 seconds + 0.005 minutes - => Run finished at: Date: 06/06/2026 Time: 23:14:38.508 + => Run finished at: Date: 09/06/2026 Time: 15:11:13.975 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.pcr b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.pcr index 31f58f68e..e7056947c 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.pcr @@ -1,307 +1,101 @@ YAG highres -! Current global Chi2 (Bragg contrib.) = 15.94 -NPATT 5 1 0 0 0 0 <- Flags for patterns (1:refined, 0: excluded) -W_PAT 1.000 1.000 1.000 1.000 1.000 +! Current global Chi2 (Bragg contrib.) = 15.89 +NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded) +W_PAT 1.000 !Nph Dum Ias Nre Cry Opt Aut 1 1 1 0 0 0 1 !Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm Int -1 13 28 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 1 - -1 13 28 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 2 - -1 13 22 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 3 - -1 13 22 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 4 - -1 13 36 2 0 1 0 0 0 0 1 0 0 0 !-> Patt#: 5 ! !File names of data(patterns) files 55025-5_6raw.gss -55025-4_7raw.gss -55025-3_8raw.gss -55025-2_9raw.gss -55025-1_10raw.gss ! !Mat Pcr NLI Rpa Sym Sho 0 1 0 0 0 0 !Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana - 2 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 1 - 2 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 2 - 2 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 3 - 2 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 4 - 2 2 1 0 4 0 3 14 0 0 0 !-> Patt#: 5 + 2 2 1 0 4 0 2 14 0 0 0 !-> Patt#: 1 ! ! Bkpos Wdt Iabscor for Pattern# 1 3000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 2 - 10000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 3 - 2400.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 4 - 2000.000 40.00 2 -! Bkpos Wdt Iabscor for Pattern# 5 - 2000.000 40.00 2 !NCY Eps R_at R_an R_pr R_gl 20 0.30 0.30 0.30 0.30 0.30 ! TOF-min TOF-max -> Patt#: 1 7267.5684 23.3535 103417.6719 -! TOF-min TOF-max -> Patt#: 2 - 7463.4634 25.1588 109083.4844 -! TOF-min TOF-max -> Patt#: 3 - 7549.5366 27.6114 117086.1953 -! TOF-min TOF-max -> Patt#: 4 - 5202.2002 29.7808 136018.0156 -! TOF-min TOF-max -> Patt#: 5 - 4002.3171 58.7510 265781.8438 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 - 11136.8740 522.6016 271.00 - 13313.3877 560.0339 281.00 - 9162.3037 291.1664 291.00 - 14906.5078 548.9700 301.00 - 16454.7500 531.0416 311.00 - 17352.2812 495.8744 321.00 - 18743.4551 428.6869 331.00 - 20179.5078 452.5262 341.00 - 21368.7363 397.2762 351.00 - 22176.0391 469.9897 261.00 - 22827.2266 478.4576 361.00 - 24644.7285 380.1794 371.00 - 26439.7910 381.5229 381.00 - 28257.2930 378.6624 391.00 - 31196.7109 343.9877 401.00 - 34034.4062 328.3991 411.00 - 37265.5195 310.7079 421.00 - 41214.6602 322.9500 431.00 - 44827.2266 283.0960 441.00 - 49830.9648 272.6882 451.00 - 52905.0117 256.8817 461.00 - 58204.9375 259.8665 471.00 - 62916.9805 260.7619 481.00 - 70186.9844 262.2211 491.00 - 74204.9375 262.0392 501.00 - 82103.2188 268.1811 511.00 - 91958.8672 268.2294 521.00 - 102712.0391 262.4211 91.00 + 11136.8740 522.6016 0.00 + 13313.3877 560.0339 0.00 + 9162.3037 291.1664 0.00 + 14906.5078 548.9700 0.00 + 16454.7500 531.0416 0.00 + 17352.2812 495.8744 0.00 + 18743.4551 428.6869 0.00 + 20179.5078 452.5262 0.00 + 21368.7363 397.2762 0.00 + 22176.0391 469.9897 0.00 + 22827.2266 478.4576 0.00 + 24644.7285 380.1794 0.00 + 26439.7910 381.5229 0.00 + 28257.2930 378.6624 0.00 + 31196.7109 343.9877 0.00 + 34034.4062 328.3991 0.00 + 37265.5195 310.7079 0.00 + 41214.6602 322.9500 0.00 + 44827.2266 283.0960 0.00 + 49830.9648 272.6882 0.00 + 52905.0117 256.8817 0.00 + 58204.9375 259.8665 0.00 + 62916.9805 260.7619 0.00 + 70186.9844 262.2211 0.00 + 74204.9375 262.0392 0.00 + 82103.2188 268.1811 0.00 + 91958.8672 268.2294 0.00 + 102712.0391 262.4211 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 9000.00 104000.00 300000.00 ! -!2Theta/TOF/E(Kev) Background for Pattern# 2 - 9089.7529 487.8558 0.00 - 10671.6523 565.7466 0.00 - 12287.2100 493.6100 0.00 - 14037.3975 558.6192 0.00 - 15451.0088 529.2166 0.00 - 16763.6504 445.4533 0.00 - 18076.2910 459.5564 0.00 - 19456.2461 412.5210 0.00 - 20465.9688 510.9012 0.00 - 21879.5801 395.9663 0.00 - 23798.0566 391.3568 0.00 - 25447.2715 384.8244 0.00 - 28072.5508 349.0691 0.00 - 30058.3418 331.6117 0.00 - 32582.6504 308.5730 0.00 - 34804.0391 355.2209 0.00 - 37160.0625 317.5392 0.00 - 40323.8594 289.8466 0.00 - 46894.5391 259.8395 0.00 - 50630.5156 255.6585 0.00 - 54602.0938 245.5955 0.00 - 58439.0430 263.8085 0.00 - 66519.8203 250.2509 0.00 - 75001.5000 257.5644 0.00 - 83649.2188 257.4074 0.00 - 92770.3828 254.5244 0.00 - 101524.3047 259.7324 0.00 - 107313.3906 239.1429 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 2 - 0.00 9000.00 - 108000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 3 - 9089.7529 440.9055 0.00 - 11580.4033 512.3026 0.00 - 13667.1650 416.8599 0.00 - 15551.9824 474.3704 0.00 - 17739.7168 407.4471 0.00 - 20364.9961 377.5256 0.00 - 22653.7031 346.0829 0.00 - 24740.4648 331.7580 0.00 - 27130.1406 335.9806 0.00 - 29957.3672 353.3779 0.00 - 32616.3047 298.4350 0.00 - 36150.3359 283.4345 0.00 - 40963.3516 253.7007 0.00 - 47265.5195 254.3173 0.00 - 53391.1758 235.3135 0.00 - 62005.2383 240.5865 0.00 - 71866.8672 239.3391 0.00 - 82913.9922 242.9300 0.00 - 90385.9375 241.0844 0.00 - 99649.2188 235.3400 0.00 - 107356.7656 239.0635 0.00 - 115337.3203 246.8556 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 3 - 0.00 9000.00 - 116000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 4 - 7246.0732 249.7375 0.00 - 9265.5195 270.6130 0.00 - 11097.9795 377.8958 0.00 - 13080.0303 385.2249 0.00 - 15473.4473 338.0749 0.00 - 16931.9355 332.4153 0.00 - 18614.8086 367.1919 0.00 - 20596.8594 392.2778 0.00 - 22504.1133 342.6676 0.00 - 26169.0332 281.6415 0.00 - 28113.6875 265.4700 0.00 - 30320.1172 259.4010 0.00 - 34770.3828 253.6398 0.00 - 40155.5703 237.2978 0.00 - 48341.8086 227.8360 0.00 - 58540.0156 221.0457 0.00 - 69139.8672 220.3215 0.00 - 80953.6328 226.1666 0.00 - 94214.6562 218.7350 0.00 - 107677.6328 220.2411 0.00 - 120889.3047 217.6368 0.00 - 132602.0938 173.0294 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 4 - 0.00 7000.00 - 134000.00 300000.00 -! -!2Theta/TOF/E(Kev) Background for Pattern# 5 - 6056.0952 284.5072 0.00 - 7099.4761 116.8312 0.00 - 8008.2271 144.6455 0.00 - 8816.0059 123.3459 0.00 - 9724.7568 291.1345 0.00 - 10532.5352 202.4357 0.00 - 11710.5459 170.3769 0.00 - 12619.2969 234.8494 0.00 - 13393.4180 215.9752 0.00 - 14470.4561 211.1153 0.00 - 15614.8096 255.0736 0.00 - 17264.0254 230.8970 0.00 - 19283.4707 220.6135 0.00 - 20192.2207 232.5224 0.00 - 22346.2969 236.9142 0.00 - 24433.0586 234.7767 0.00 - 27563.2012 238.6224 0.00 - 30356.7695 226.4543 0.00 - 33049.3672 221.6173 0.00 - 35203.4414 227.9170 0.00 - 38826.4766 224.6787 0.00 - 44447.2695 216.2434 0.00 - 50068.0625 216.9036 0.00 - 55587.8828 213.4625 0.00 - 63586.3867 216.2199 0.00 - 74289.4531 212.9891 0.00 - 86385.1953 212.3878 0.00 - 98097.9844 212.5949 0.00 - 114791.3281 211.3093 0.00 - 128630.5156 210.9814 0.00 - 147091.2500 222.9456 0.00 - 167026.9219 210.3100 0.00 - 187448.0156 222.3267 0.00 - 208808.5312 254.2876 0.00 - 231077.7812 123.6264 0.00 - 252332.8281 161.2677 0.00 -! -! Excluded regions (LowT HighT) for Pattern# 5 - 0.00 7000.00 - 240000.00 300000.00 -! ! - 52 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -13.88166 81.00 20773.12305 71.00 -1.08308 0.00 0.00000 0.00 152.827 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 2 - -15.05269 0.00 18660.06836 0.00 -0.47488 0.00 0.00000 0.00 121.660 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 3 - -12.72628 0.00 15105.37695 0.00 1.00785 0.00 0.00000 0.00 90.000 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 4 - 13.99431 0.00 10389.88477 0.00 1.85233 0.00 0.00000 0.00 58.330 -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 5 - 13.51434 0.00 4986.07373 0.00 1.85733 0.00 0.00000 0.00 27.081 + -13.88128 0.00 20773.12305 0.00 -1.08308 0.00 0.00000 0.00 152.827 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.0329 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.0339 !------------------------------------------------------------------------------- Y5Al3O12 Nuclear ! !Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More 6 0 0 0 0 0 0 17501.7695 0 0 -!Contributions (0/1) of this phase to the 5 patterns - 1 1 1 1 1 +!Contributions (0/1) of this phase to the 1 patterns + 1 !Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 0 9 -1 0 0 ! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 2 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 2 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 3 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 3 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 4 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 4 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 -!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 5 - 0 9 -1 0 0 -! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 5 - 0.000 0.000 1.000 1.000 0.000 0.000 0.000 ! ! I 21 3 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ca1 CA 0.46610 0.00000 0.25000 0.88721 1.50000 0 0 0 0 - 101.00 0.00 0.00 121.00 0.00 + 0.00 0.00 0.00 0.00 0.00 Al1 AL 0.25163 0.25163 0.25163 0.65230 1.00000 0 0 0 0 - 111.00 111.00 111.00 131.00 0.00 + 0.00 0.00 0.00 0.00 0.00 Na1 NA 0.08472 0.08472 0.08472 1.89168 1.00000 0 0 0 0 - 141.00 141.00 141.00 151.00 0.00 + 0.00 0.00 0.00 0.00 0.00 F1 F 0.13748 0.30533 0.11947 0.89535 3.00000 0 0 0 0 - 171.00 181.00 191.00 161.00 0.00 + 0.00 0.00 0.00 0.00 0.00 F2 F 0.36263 0.36333 0.18669 1.27175 3.00000 0 0 0 0 - 201.00 211.00 221.00 241.00 0.00 + 0.00 0.00 0.00 0.00 0.00 F3 F 0.46120 0.46120 0.46120 0.78029 1.00000 0 0 0 0 - 231.00 231.00 231.00 251.00 0.00 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.019921 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 21.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 15.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 61.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.009276 0.006705 0.109622 0.009708 0.000000 0.000000 - 0.00 0.00 51.00 41.00 31.00 11.00 0.00 0.00 -!Absorption correction parameters - 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 2 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.212449 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 4.019304 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 18.1962 29.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 15.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -310,61 +104,7 @@ F3 F 0.46120 0.46120 0.46120 0.78029 1.00000 0 0 0 0 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.011599 0.006428 0.122765 0.014680 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - 0.00430 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 3 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.149513 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 16.8599 62.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0002 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 -0.012131 0.005991 0.122899 0.027663 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - 0.00109 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 4 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.017175 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 23.0513 69.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 1.6846 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 0.040557 0.005322 0.023866 0.083299 0.000000 0.000000 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -!Absorption correction parameters - -0.00400 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -!-------> Profile Parameters for Pattern # 5 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.116436 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 15.4063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 8.2904 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 10.250256 10.250256 10.250256 90.000000 90.000000 90.000000 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 1.000000 0.000000 0.014439 0.004707 0.055070 0.137368 0.000000 0.000000 + 1.000000 0.000000 -0.009276 0.006705 0.109622 0.009708 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 !Absorption correction parameters 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.prf b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.prf new file mode 100644 index 000000000..f39394aee --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.prf @@ -0,0 +1,5972 @@ +IGOR +WAVES TOF, Iobs, Icalc, Diff +BEGIN + 7267.568 0.00 522.60 -522.60 + 7272.252 0.00 522.60 -522.60 + 7276.940 0.00 522.60 -522.60 + 7281.630 0.00 522.60 -522.60 + 7286.324 0.00 522.60 -522.60 + 7291.020 0.00 522.60 -522.60 + 7295.720 0.00 522.60 -522.60 + 7300.422 0.00 522.60 -522.60 + 7305.127 449.27 522.60 -73.33 + 7309.836 118.19 522.60 -404.41 + 7314.548 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-470 + 67320.438 -470 + 75268.180 -470 + 86914.359 -470 +END +WAVES Excrg1, excl1 +BEGIN + 7267.57 -470 + 9000.00 -470 +END +WAVES Excrg2, excl2 +BEGIN + 104000.00 -470 + 103417.67 -470 +END +X Silent 1 +X DefaultFont Times +X Display Iobs, Icalc, Diff vs TOF +X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) +X SetAxis bottom 7267.57, ******** +X Modify lsize(Iobs)=2 +X Modify offset(Diff)={0, -2602} +X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) +X Modify mirror(left)=2, mirror(bottom)=2 +X Modify gfSize=12 +X Append excl1 vs Excrg1 +X Modify mode(excl1)=7, hbFill(excl1)=4 +X Modify rgb(excl1)=(6421,62320,64794) +X Append excl2 vs Excrg2 +X Modify mode(excl2)=7, hbFill(excl2)=4 +X Modify rgb(excl2)=(6421,62320,64794) +X Append tik1 vs Phase1 +X Modify mode(tik1)=1 +X TextBox /F=2/S=3/A=RT "Files: tmpl_one_bank\rDate of fit: \Z09 09/06/2026/ 15:11:13.9\Z12\rY5Al3O12 Nuclear\rChi2 = 15.25" +X Label left "\Z14Intensity" +X Label bottom "\Z14 TOF(in micro-seconds)" +X TileWindows/O=1/C +X ShowInfo +X | Title of data set: YAG highres +X | Date of run: 09/06/2026 / 15:11:13.9 +X Beep +X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.sum b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.sum index c0dad0aa2..526dc2e5f 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank.sum @@ -8,46 +8,14 @@ Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 23:14:37.923 + Date: 09/06/2026 Time: 15:11:13.659 => PCR file code: tmpl_one_bank => DAT file code: 55025-5_6raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-4_7raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-3_8raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-2_9raw.gss -> Relative contribution: 1.0000 - => DAT file code: 55025-1_10raw.gss -> Relative contribution: 1.0000 => Title:YAG highres ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => The 13th default profile function was selected - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 2 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => The 13th default profile function was selected - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 3 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => The 13th default profile function was selected - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 4 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => The 13th default profile function was selected - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 5 - => Global Refinement of neutron powder data => Neutron Time-Of-Flight data => Abcisa variable is T.O.F. in microsecs @@ -55,55 +23,19 @@ => Invalid instr parameter for pattern: 1 => Absorption correction type: 2 => Base of peaks: 2.0*HW* 40.00 - => Invalid instr parameter for pattern: 2 - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Invalid instr parameter for pattern: 3 - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Invalid instr parameter for pattern: 4 - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 - => Invalid instr parameter for pattern: 5 - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 40.00 ==> T.O.F. range, and number of points: TOFmin: 7267.568359 TOFmax: 103417.671875 No. of points: 4122 - ==> T.O.F. range, and number of points: - TOFmin: 7463.463379 TOFmax: 109083.484375 - No. of points: 4044 - ==> T.O.F. range, and number of points: - TOFmin: 7549.536621 TOFmax: 117086.195312 - No. of points: 3972 - ==> T.O.F. range, and number of points: - TOFmin: 5202.200195 TOFmax: 136018.015625 - No. of points: 4398 - ==> T.O.F. range, and number of points: - TOFmin: 4002.317139 TOFmax: 265781.843750 - No. of points: 4462 =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The 9th profile function was selected for phase no. 1 - =>-------> Pattern# 2 - => Crystal Structure Refinement for phase: 1 - => The 9th profile function was selected for phase no. 1 - =>-------> Pattern# 3 - => Crystal Structure Refinement for phase: 1 - => The 9th profile function was selected for phase no. 1 - =>-------> Pattern# 4 - => Crystal Structure Refinement for phase: 1 - => The 9th profile function was selected for phase no. 1 - =>-------> Pattern# 5 - => Crystal Structure Refinement for phase: 1 - => The 9th profile function was selected for phase no. 1 => The density (volumic mass) of phase 1 is: 2.998 g/cm3 - => Scor: 3.2037 + => Scor: 3.2042 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 52 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -116,12 +48,12 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Ca1 0.46610( 35) 0.00000( 0) 0.25000( 0) 0.887( 80) 1.500( 0) 12 - Al1 0.25163( 66) 0.25163( 66) 0.25163( 66) 0.652( 87) 1.000( 0) 8 - Na1 0.08472( 38) 0.08472( 38) 0.08472( 38) 1.892(188) 1.000( 0) 8 - F1 0.13748( 26) 0.30533( 25) 0.11947( 27) 0.895( 62) 3.000( 0) 24 - F2 0.36263( 31) 0.36333( 33) 0.18669( 28) 1.272( 63) 3.000( 0) 24 - F3 0.46120( 17) 0.46120( 17) 0.46120( 17) 0.780( 85) 1.000( 0) 8 + Ca1 0.46610( 0) 0.00000( 0) 0.25000( 0) 0.887( 0) 1.500( 0) 12 + Al1 0.25163( 0) 0.25163( 0) 0.25163( 0) 0.652( 0) 1.000( 0) 8 + Na1 0.08472( 0) 0.08472( 0) 0.08472( 0) 1.892( 0) 1.000( 0) 8 + F1 0.13748( 0) 0.30533( 0) 0.11947( 0) 0.895( 0) 3.000( 0) 24 + F2 0.36263( 0) 0.36333( 0) 0.18669( 0) 1.272( 0) 3.000( 0) 24 + F3 0.46120( 0) 0.46120( 0) 0.46120( 0) 0.780( 0) 1.000( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -134,11 +66,11 @@ 90.00000 0.00000 - => Overall scale factor : 4.019921303 0.018034674 + => Overall scale factor : 4.019303799 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 15.695944 0.774293 + 15.695900 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -168,9 +100,9 @@ 0.000000 0.000000 => T.O.F. Peak shape parameter alpha0,beta0,beta1,alphaQ,betaQ: - -0.009276 0.000975 0.006705 - 0.000035 0.109622 0.002327 - 0.009708 0.000252 0.000000 + -0.009276 0.000000 0.006705 + 0.000000 0.109622 0.000000 + 0.009708 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -183,63 +115,34 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -13.8817 0.5162 - => Background Parameters (linear interpolation) ==> - 522.602 15.5406 - 560.034 25.9208 - 291.166 137.950 - 548.970 19.2368 - 531.042 17.0107 - 495.874 13.8839 - 428.687 10.4776 - 452.526 10.5145 - 397.276 9.40524 - 469.990 12.2401 - 478.458 9.39982 - 380.179 6.01405 - 381.523 5.36470 - 378.662 4.58697 - 343.988 4.01464 - 328.399 3.62948 - 310.708 3.52813 - 322.950 3.41431 - 283.096 3.37235 - 272.688 3.53230 - 256.882 3.57599 - 259.866 3.69924 - 260.762 3.93164 - 262.221 4.73808 - 262.039 5.79294 - 268.181 5.57003 - 268.229 7.06774 - 262.421 15.1621 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 0.35 + => Zero-point: -13.8813 0.0000 + + => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 20773.12 0.00 => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.08 0.00 => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 => Cycle: 1 => MaxCycle: 20 - => N-P+C: 3779 + => N-P+C: 3789 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.48 Rwp: 8.27 Rexp: 2.11 Chi2: 15.3 L.S. refinement + => Rp: 7.48 Rwp: 8.27 Rexp: 2.12 Chi2: 15.2 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 17.7 Rwp: 12.5 Rexp: 3.20 Chi2: 15.3 - => Deviance: 0.338E+05 Dev* : 8.953 - => DW-Stat.: 0.3496 DW-exp: 1.9044 - => N-sigma of the GoF: 621.173 + => Rp: 17.7 Rwp: 12.5 Rexp: 3.21 Chi2: 15.2 + => Deviance: 0.338E+05 Dev* : 8.929 + => DW-Stat.: 0.3495 DW-exp: 1.8991 + => N-sigma of the GoF: 620.204 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 3626 + => N-P+C: 3636 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.51 Rwp: 8.27 Rexp: 2.07 Chi2: 15.9 L.S. refinement + => Rp: 7.51 Rwp: 8.27 Rexp: 2.08 Chi2: 15.9 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 17.5 Rwp: 12.5 Rexp: 3.14 Chi2: 15.9 - => Deviance: 0.336E+05 Dev* : 9.257 - => DW-Stat.: 0.3501 DW-exp: 1.9025 - => N-sigma of the GoF: 634.908 + => Deviance: 0.336E+05 Dev* : 9.232 + => DW-Stat.: 0.3501 DW-exp: 1.8970 + => N-sigma of the GoF: 633.883 => Global user-weigthed Chi2 (Bragg contrib.): 15.9 @@ -248,11 +151,11 @@ ----------------------------------------------------- => Phase: 1 Y5Al3O12 Nuclear - => Bragg R-factor: 3.99 Vol: 1076.971( 0.000) Fract(%): 100.00( 0.63) + => Bragg R-factor: 3.99 Vol: 1076.971( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 19.6 ATZ: 17501.770 Brindley: 1.0000 - CPU Time: 0.586 seconds - 0.010 minutes + CPU Time: 0.320 seconds + 0.005 minutes - => Run finished at: Date: 06/06/2026 Time: 23:14:38.508 + => Run finished at: Date: 09/06/2026 Time: 15:11:13.975 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank1.sub b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank1.sub new file mode 100644 index 000000000..3a3b2d9e5 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_ncaf/tmpl_one_bank1.sub @@ -0,0 +1,4123 @@ +! 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18660.4238 0 ( 3 11 0) 0 1 : 1 - 18660.4238 0 ( 7 9 0) 0 1 : 1 - 18660.4238 0 ( 9 7 0) 0 1 : 1 - 18660.4238 0 ( 11 3 0) 0 1 : 1 - 18805.7441 0 ( 8 8 0) 0 1 : 1 - 18954.5098 0 ( 2 11 1) 0 1 : 1 - 18954.5098 0 ( 5 10 1) 0 1 : 1 - 18954.5098 0 ( 6 9 3) 0 1 : 1 - 18954.5098 0 ( 9 6 3) 0 1 : 1 - 18954.5098 0 ( 10 5 1) 0 1 : 1 - 18954.5098 0 ( 11 2 1) 0 1 : 1 - 19262.9453 0 ( 1 11 0) 0 1 : 1 - 19262.9453 0 ( 5 9 4) 0 1 : 1 - 19262.9453 0 ( 7 8 3) 0 1 : 1 - 19262.9453 0 ( 8 7 3) 0 1 : 1 - 19262.9453 0 ( 9 5 4) 0 1 : 1 - 19262.9453 0 ( 11 1 0) 0 1 : 1 - 19422.9141 0 ( 4 10 2) 0 1 : 1 - 19422.9141 0 ( 10 4 2) 0 1 : 1 - 19586.9316 0 ( 6 9 1) 0 1 : 1 - 19586.9316 0 ( 9 6 1) 0 1 : 1 - 19586.9316 0 ( 10 3 3) 0 1 : 1 - 19755.1719 0 ( 4 10 0) 0 1 : 1 - 19755.1719 0 ( 6 8 4) 0 1 : 1 - 19755.1719 0 ( 8 6 4) 0 1 : 1 - 19755.1719 0 ( 10 4 0) 0 1 : 1 - 19927.8262 0 ( 7 7 4) 0 1 : 1 - 19927.8262 0 ( 7 8 1) 0 1 : 1 - 19927.8262 0 ( 8 5 5) 0 1 : 1 - 19927.8262 0 ( 8 7 1) 0 1 : 1 - 20287.1445 0 ( 3 10 1) 0 1 : 1 - 20287.1445 0 ( 5 9 2) 0 1 : 1 - 20287.1445 0 ( 6 7 5) 0 1 : 1 - 20287.1445 0 ( 7 6 5) 0 1 : 1 - 20287.1445 0 ( 9 5 2) 0 1 : 1 - 20287.1445 0 ( 10 3 1) 0 1 : 1 - 20474.2461 0 ( 6 6 6) 0 1 : 1 - 20474.2461 0 ( 10 2 2) 0 1 : 1 - 20666.6152 0 ( 4 9 3) 0 1 : 1 - 20666.6152 0 ( 5 9 0) 0 1 : 1 - 20666.6152 0 ( 9 4 3) 0 1 : 1 - 20666.6152 0 ( 9 5 0) 0 1 : 1 - 20864.5098 0 ( 2 10 0) 0 1 : 1 - 20864.5098 0 ( 6 8 2) 0 1 : 1 - 20864.5098 0 ( 8 6 2) 0 1 : 1 - 20864.5098 0 ( 10 2 0) 0 1 : 1 - 21068.1934 0 ( 7 7 2) 0 1 : 1 - 21068.1934 0 ( 10 1 1) 0 1 : 1 - 21277.9609 0 ( 6 8 0) 0 1 : 1 - 21277.9609 0 ( 8 6 0) 0 1 : 1 - 21277.9609 0 ( 10 0 0) 0 1 : 1 - 21494.1152 0 ( 4 9 1) 0 1 : 1 - 21494.1152 0 ( 5 8 3) 0 1 : 1 - 21494.1152 0 ( 7 7 0) 0 1 : 1 - 21494.1152 0 ( 8 5 3) 0 1 : 1 - 21494.1152 0 ( 9 4 1) 0 1 : 1 - 21716.9941 0 ( 8 4 4) 0 1 : 1 - 21946.9414 0 ( 3 9 2) 0 1 : 1 - 21946.9414 0 ( 6 7 3) 0 1 : 1 - 21946.9414 0 ( 7 6 3) 0 1 : 1 - 21946.9414 0 ( 9 3 2) 0 1 : 1 - 22429.6270 0 ( 3 9 0) 0 1 : 1 - 22429.6270 0 ( 5 7 4) 0 1 : 1 - 22429.6270 0 ( 5 8 1) 0 1 : 1 - 22429.6270 0 ( 7 5 4) 0 1 : 1 - 22429.6270 0 ( 8 5 1) 0 1 : 1 - 22429.6270 0 ( 9 3 0) 0 1 : 1 - 22683.2188 0 ( 6 6 4) 0 1 : 1 - 22945.6074 0 ( 2 9 1) 0 1 : 1 - 22945.6074 0 ( 6 5 5) 0 1 : 1 - 22945.6074 0 ( 6 7 1) 0 1 : 1 - 22945.6074 0 ( 7 6 1) 0 1 : 1 - 22945.6074 0 ( 9 2 1) 0 1 : 1 - 23217.3125 0 ( 4 8 2) 0 1 : 1 - 23217.3125 0 ( 8 4 2) 0 1 : 1 - 23498.8945 0 ( 1 9 0) 0 1 : 1 - 23498.8945 0 ( 8 3 3) 0 1 : 1 - 23498.8945 0 ( 9 1 0) 0 1 : 1 - 23790.9727 0 ( 4 8 0) 0 1 : 1 - 23790.9727 0 ( 8 4 0) 0 1 : 1 - 24094.2129 0 ( 5 7 2) 0 1 : 1 - 24094.2129 0 ( 7 5 2) 0 1 : 1 - 24409.3457 0 ( 6 6 2) 0 1 : 1 - 24737.1660 0 ( 3 8 1) 0 1 : 1 - 24737.1660 0 ( 4 7 3) 0 1 : 1 - 24737.1660 0 ( 5 7 0) 0 1 : 1 - 24737.1660 0 ( 7 4 3) 0 1 : 1 - 24737.1660 0 ( 7 5 0) 0 1 : 1 - 24737.1660 0 ( 8 3 1) 0 1 : 1 - 25078.5547 0 ( 6 6 0) 0 1 : 1 - 25078.5547 0 ( 8 2 2) 0 1 : 1 - 25434.4727 0 ( 5 6 3) 0 1 : 1 - 25434.4727 0 ( 6 5 3) 0 1 : 1 - 25805.9785 0 ( 2 8 0) 0 1 : 1 - 25805.9785 0 ( 6 4 4) 0 1 : 1 - 25805.9785 0 ( 8 2 0) 0 1 : 1 - 26194.2441 0 ( 4 7 1) 0 1 : 1 - 26194.2441 0 ( 5 5 4) 0 1 : 1 - 26194.2441 0 ( 7 4 1) 0 1 : 1 - 26194.2441 0 ( 8 1 1) 0 1 : 1 - 26600.5684 0 ( 8 0 0) 0 1 : 1 - 27026.3984 0 ( 3 7 2) 0 1 : 1 - 27026.3984 0 ( 5 6 1) 0 1 : 1 - 27026.3984 0 ( 6 5 1) 0 1 : 1 - 27026.3984 0 ( 7 3 2) 0 1 : 1 - 27943.2109 0 ( 3 7 0) 0 1 : 1 - 27943.2109 0 ( 7 3 0) 0 1 : 1 - 28438.0293 0 ( 4 6 2) 0 1 : 1 - 28438.0293 0 ( 6 4 2) 0 1 : 1 - 28960.0918 0 ( 2 7 1) 0 1 : 1 - 28960.0918 0 ( 5 5 2) 0 1 : 1 - 28960.0918 0 ( 6 3 3) 0 1 : 1 - 28960.0918 0 ( 7 2 1) 0 1 : 1 - 29511.9824 0 ( 4 6 0) 0 1 : 1 - 29511.9824 0 ( 6 4 0) 0 1 : 1 - 30096.6680 0 ( 1 7 0) 0 1 : 1 - 30096.6680 0 ( 4 5 3) 0 1 : 1 - 30096.6680 0 ( 5 4 3) 0 1 : 1 - 30096.6680 0 ( 5 5 0) 0 1 : 1 - 30096.6680 0 ( 7 1 0) 0 1 : 1 - 30717.5195 0 ( 4 4 4) 0 1 : 1 - 31378.4316 0 ( 3 6 1) 0 1 : 1 - 31378.4316 0 ( 6 3 1) 0 1 : 1 - 32083.9082 0 ( 6 2 2) 0 1 : 1 - 32839.1953 0 ( 4 5 1) 0 1 : 1 - 32839.1953 0 ( 5 4 1) 0 1 : 1 - 33650.4336 0 ( 2 6 0) 0 1 : 1 - 33650.4336 0 ( 6 2 0) 0 1 : 1 - 34524.9023 0 ( 3 5 2) 0 1 : 1 - 34524.9023 0 ( 5 3 2) 0 1 : 1 - 34524.9023 0 ( 6 1 1) 0 1 : 1 - 35471.2578 0 ( 4 4 2) 0 1 : 1 - 35471.2578 0 ( 6 0 0) 0 1 : 1 - 36499.9336 0 ( 3 5 0) 0 1 : 1 - 36499.9336 0 ( 4 3 3) 0 1 : 1 - 36499.9336 0 ( 5 3 0) 0 1 : 1 - 37623.5938 0 ( 4 4 0) 0 1 : 1 - 38857.8125 0 ( 2 5 1) 0 1 : 1 - 38857.8125 0 ( 5 2 1) 0 1 : 1 - 41740.7148 0 ( 1 5 0) 0 1 : 1 - 41740.7148 0 ( 3 4 1) 0 1 : 1 - 41740.7148 0 ( 4 3 1) 0 1 : 1 - 41740.7148 0 ( 5 1 0) 0 1 : 1 - 43445.4961 0 ( 4 2 2) 0 1 : 1 - 45377.7344 0 ( 3 3 2) 0 1 : 1 - 47592.9844 0 ( 2 4 0) 0 1 : 1 - 47592.9844 0 ( 4 2 0) 0 1 : 1 - 50167.8320 0 ( 3 3 0) 0 1 : 1 - 50167.8320 0 ( 4 1 1) 0 1 : 1 - 53211.4648 0 ( 4 0 0) 0 1 : 1 - 56885.8750 0 ( 2 3 1) 0 1 : 1 - 56885.8750 0 ( 3 2 1) 0 1 : 1 - 61444.1797 0 ( 2 2 2) 0 1 : 1 - 67309.0625 0 ( 1 3 0) 0 1 : 1 - 67309.0625 0 ( 3 1 0) 0 1 : 1 - 75253.9531 0 ( 2 2 0) 0 1 : 1 - 86895.3906 0 ( 2 1 1) 0 1 : 1 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_LookUpTable.irf b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_LookUpTable.irf new file mode 100644 index 000000000..2dcbb8ba3 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_LookUpTable.irf @@ -0,0 +1,128 @@ + Instrumental Resolution Parameters for TOF (numerical look-up table) from: Backscattering Bank (2theta= 144.845) Si- Argonne +! To be used with functions NPROF=9 in FullProf (Res=5) +! This file can be used only for the effective range of d-spacings given in the list +! ---------------------------------------------------- Bank 1 +! Type of profile function: back-to-back expon * pseudo-Voigt +NPROF 9 +! Tof-min(us) step Tof-max(us) +TOFRG 2000.00000 5.00000 29995.00000 +! Dtt1 Dtt2 Dtt_1overD Zero +D2TOF 7476.91016 -1.54000 0.00000 -9.18766 +! TOF-TWOTH of the bank +TWOTH 144.845 +! d-spacing Sigma^2 Gamma Alpha Beta Shift for pattern # 1 +LIST_SIG_GAM_ALF_BET_SHIFT NPOINTS <- Put here the number of points by editing NPOINTS below + 0.26889 5.94342 0.68379 2.22060 1.85181 0.00000 + 0.27022 5.96707 0.68717 2.20969 1.81650 0.00000 + 0.27157 5.99120 0.69060 2.19872 1.78154 0.00000 + 0.27294 6.01581 0.69407 2.18770 1.74693 0.00000 + 0.27432 6.04093 0.69761 2.17662 1.71266 0.00000 + 0.27573 6.06656 0.70119 2.16549 1.67875 0.00000 + 0.27717 6.09273 0.70484 2.15430 1.64518 0.00000 + 0.27899 6.12622 0.70947 2.14023 1.60371 0.00000 + 0.28010 6.14674 0.71229 2.13174 1.57908 0.00000 + 0.28160 6.17461 0.71611 2.12037 1.54656 0.00000 + 0.28468 6.23220 0.72394 2.09745 1.48255 0.00000 + 0.28626 6.26195 0.72795 2.08589 1.45107 0.00000 + 0.28786 6.29237 0.73203 2.07427 1.41993 0.00000 + 0.28949 6.32349 0.73618 2.06258 1.38915 0.00000 + 0.29157 6.36339 0.74146 2.04788 1.35115 0.00000 + 0.29284 6.38789 0.74469 2.03901 1.32862 0.00000 + 0.29499 6.42968 0.75016 2.02414 1.29150 0.00000 + 0.29630 6.45535 0.75350 2.01516 1.26948 0.00000 + 0.29808 6.49030 0.75803 2.00313 1.24044 0.00000 + 0.29990 6.52610 0.76263 1.99103 1.21174 0.00000 + 0.30174 6.56279 0.76733 1.97885 1.18339 0.00000 + 0.30362 6.60040 0.77211 1.96659 1.15538 0.00000 + 0.30602 6.64875 0.77821 1.95117 1.12087 0.00000 + 0.30749 6.67850 0.78195 1.94186 1.10042 0.00000 + 0.30948 6.71907 0.78701 1.92937 1.07346 0.00000 + 0.31151 6.76071 0.79217 1.91680 1.04685 0.00000 + 0.31358 6.80346 0.79743 1.90415 1.02058 0.00000 + 0.31569 6.84737 0.80280 1.89141 0.99467 0.00000 + 0.31785 6.89248 0.80828 1.87859 0.96910 0.00000 + 0.32004 6.93884 0.81387 1.86568 0.94388 0.00000 + 0.32286 6.99864 0.82103 1.84941 0.91284 0.00000 + 0.32458 7.03554 0.82542 1.83958 0.89448 0.00000 + 0.32693 7.08599 0.83138 1.82639 0.87031 0.00000 + 0.32932 7.13793 0.83747 1.81311 0.84648 0.00000 + 0.33177 7.19141 0.84370 1.79973 0.82300 0.00000 + 0.33428 7.24652 0.85006 1.78625 0.79986 0.00000 + 0.33684 7.30332 0.85658 1.77266 0.77708 0.00000 + 0.33946 7.36190 0.86324 1.75898 0.75464 0.00000 + 0.34282 7.43774 0.87180 1.74171 0.72708 0.00000 + 0.34489 7.48472 0.87706 1.73127 0.71081 0.00000 + 0.34771 7.54915 0.88422 1.71726 0.68942 0.00000 + 0.35355 7.68456 0.89908 1.68887 0.64767 0.00000 + 0.35659 7.75577 0.90680 1.67450 0.62732 0.00000 + 0.35970 7.82948 0.91472 1.66000 0.60732 0.00000 + 0.36290 7.90582 0.92285 1.64537 0.58766 0.00000 + 0.36702 8.00517 0.93332 1.62690 0.56359 0.00000 + 0.36956 8.06699 0.93978 1.61572 0.54940 0.00000 + 0.37303 8.15213 0.94861 1.60069 0.53079 0.00000 + 0.37660 8.24055 0.95768 1.58552 0.51253 0.00000 + 0.38027 8.33243 0.96703 1.57020 0.49461 0.00000 + 0.38405 8.42799 0.97665 1.55473 0.47704 0.00000 + 0.38795 8.52746 0.98656 1.53910 0.45982 0.00000 + 0.39197 8.63106 0.99679 1.52332 0.44295 0.00000 + 0.39718 8.76680 1.01003 1.50335 0.42235 0.00000 + 0.40040 8.85179 1.01823 1.49124 0.41025 0.00000 + 0.40483 8.96951 1.02948 1.47495 0.39442 0.00000 + 0.40596 8.99976 1.03235 1.47084 0.39052 0.00000 + 0.40940 9.09258 1.04111 1.45847 0.37894 0.00000 + 0.41414 9.22137 1.05315 1.44180 0.36381 0.00000 + 0.41535 9.25451 1.05622 1.43760 0.36008 0.00000 + 0.41904 9.35630 1.06561 1.42493 0.34903 0.00000 + 0.42412 9.49781 1.07853 1.40787 0.33459 0.00000 + 0.42542 9.53427 1.08183 1.40357 0.33104 0.00000 + 0.42939 9.64639 1.09193 1.39059 0.32050 0.00000 + 0.43626 9.84291 1.10940 1.36869 0.30338 0.00000 + 0.44054 9.96702 1.12029 1.35538 0.29337 0.00000 + 0.44797 10.18514 1.13919 1.33290 0.27712 0.00000 + 0.45261 10.32328 1.15099 1.31923 0.26763 0.00000 + 0.45903 10.51668 1.16732 1.30078 0.25528 0.00000 + 0.46068 10.56677 1.17151 1.29613 0.25225 0.00000 + 0.46573 10.72145 1.18436 1.28206 0.24328 0.00000 + 0.47274 10.93863 1.20217 1.26307 0.23162 0.00000 + 0.47454 10.99500 1.20675 1.25827 0.22876 0.00000 + 0.48007 11.16939 1.22081 1.24378 0.22032 0.00000 + 0.48973 11.47894 1.24538 1.21925 0.20667 0.00000 + 0.49581 11.67706 1.26085 1.20429 0.19875 0.00000 + 0.50429 11.95715 1.28240 1.18405 0.18849 0.00000 + 0.50648 12.03022 1.28797 1.17893 0.18598 0.00000 + 0.52263 12.57957 1.32905 1.14249 0.16901 0.00000 + 0.52507 12.66392 1.33525 1.13719 0.16667 0.00000 + 0.53259 12.92670 1.35437 1.12113 0.15979 0.00000 + 0.54587 13.40005 1.38815 1.09385 0.14875 0.00000 + 0.55433 13.70772 1.40967 1.07715 0.14240 0.00000 + 0.56936 14.26560 1.44788 1.04872 0.13223 0.00000 + 0.57898 14.63075 1.47235 1.03129 0.12639 0.00000 + 0.59261 15.15820 1.50700 1.00758 0.11891 0.00000 + 0.59617 15.29800 1.51605 1.00156 0.11710 0.00000 + 0.60724 15.73839 1.54422 0.98330 0.11178 0.00000 + 0.62302 16.37965 1.58433 0.95840 0.10500 0.00000 + 0.62716 16.55065 1.59486 0.95207 0.10336 0.00000 + 0.64009 17.09216 1.62775 0.93284 0.09856 0.00000 + 0.65865 17.88850 1.67494 0.90656 0.09248 0.00000 + 0.66354 18.10244 1.68739 0.89986 0.09101 0.00000 + 0.67892 18.78438 1.72649 0.87949 0.08674 0.00000 + 0.70710 20.07505 1.79816 0.84443 0.08005 0.00000 + 0.72579 20.96010 1.84569 0.82269 0.07630 0.00000 + 0.76054 22.66653 1.93405 0.78510 0.07049 0.00000 + 0.78395 23.86104 1.99358 0.76166 0.06726 0.00000 + 0.81881 25.70710 2.08222 0.72923 0.06326 0.00000 + 0.82827 26.22228 2.10630 0.72090 0.06231 0.00000 + 0.85877 27.92237 2.18385 0.69530 0.05960 0.00000 + 0.90522 30.62993 2.30198 0.65962 0.05630 0.00000 + 0.91806 31.40351 2.33464 0.65039 0.05553 0.00000 + 0.96013 34.01437 2.44162 0.62189 0.05334 0.00000 + 1.04526 39.65510 2.65810 0.57124 0.05013 0.00000 + 1.10867 44.16769 2.81934 0.53857 0.04847 0.00000 + 1.24604 54.85540 3.16867 0.47920 0.04613 0.00000 + 1.35784 64.47433 3.45298 0.43974 0.04499 0.00000 + 1.56789 84.78098 3.98715 0.38083 0.04378 0.00000 + 1.63761 92.16521 4.16445 0.36462 0.04353 0.00000 + 1.92027 125.39427 4.88325 0.31095 0.04291 0.00000 + 3.13579 328.46072 7.97431 0.19041 0.04231 0.00000 +NPOINTS 112 <- Remove this line and put NPOINTS in the item LIST_SIG_GAM_ALF_BET +END diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_ShapePar.irf b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_ShapePar.irf new file mode 100644 index 000000000..e874eec60 --- /dev/null +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/TOF_irf_ShapePar.irf @@ -0,0 +1,19 @@ + Instrumental Resolution Parameters for TOF (Peak-Shape parameters) from: Backscattering Bank (2theta= 144.845) Si- Argonne +! To be used with functions NPROF=9 in FullProf (Res=5) +! If shape parameters are null they have to be given manually +! It is supposed that the instrumental profile parameters are those of Phase # 1 +! ---------------------------------------------------- Bank 1 +! Type of profile function: back-to-back expon * pseudo-Voigt +NPROF 9 +! Tof-min(us) step Tof-max(us) +TOFRG 2000.00000 5.00000 29995.00000 +! Dtt1 Dtt2 Dtt_1overD Zero +D2TOF 7476.91016 -1.54000 0.00000 -9.18766 +! TOF-2Theta of the bank +TWOTH 144.845 +! Sigma-2_i Sigma-1_i Sigma-0_i Sigma-Q_i +SIGMA 0.0000 33.0419 3.5544 0.0000 +! Gamma-2_i Gamma-1_i Gamma-0_i +GAMMA 0.0000 2.5430 0.0000 +! alph0_i beta0_i alph1_i beta1_i alphQ_i betaQ_i +ALFBE 0.000000 0.042210 0.597100 0.009460 0.000000 0.000000 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.fou b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.fou index c13041f6a..0591c45e2 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.fou +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.fou @@ -12,16 +12,16 @@ 18 6 6 0.00 0.09 15 11 7 0.00 0.02 15 13 1 0.00 0.02 - 19 5 3 0.00 0.02 17 9 5 0.00 0.02 + 19 5 3 0.00 0.02 14 14 0 0.43 0.04 16 10 6 0.43 0.01 18 8 2 0.43 0.01 12 12 10 0.00 0.14 + 13 13 7 0.28 0.05 15 9 9 0.28 0.05 17 7 7 0.28 0.05 19 5 1 0.28 0.03 - 13 13 7 0.28 0.05 16 8 8 0.75 0.11 17 9 3 0.27 0.04 19 3 3 0.27 0.07 @@ -34,9 +34,9 @@ 19 3 1 0.61 0.02 18 6 2 0.00 0.13 11 11 11 0.51 0.08 + 19 1 1 0.51 0.04 13 13 5 0.51 0.04 17 7 5 0.51 0.02 - 19 1 1 0.51 0.04 14 10 8 0.84 0.00 16 10 2 0.84 0.00 18 6 0 0.84 0.01 @@ -49,13 +49,13 @@ 13 13 3 0.53 0.02 15 11 1 0.53 0.01 17 7 3 0.53 0.01 + 12 10 10 0.79 0.01 14 12 2 0.79 0.00 18 4 2 0.79 0.00 - 12 10 10 0.79 0.01 13 11 7 0.58 0.01 + 13 13 1 0.58 0.01 17 5 5 0.58 0.01 17 7 1 0.58 0.01 - 13 13 1 0.58 0.01 16 8 4 0.80 0.01 14 10 6 0.00 0.08 18 2 2 0.00 0.12 @@ -70,8 +70,8 @@ 15 7 7 0.00 0.02 17 5 3 0.00 0.01 16 8 0 0.44 0.03 - 15 9 3 0.45 0.00 13 11 5 0.45 0.00 + 15 9 3 0.45 0.00 17 5 1 0.45 0.00 14 10 4 0.89 0.00 12 10 8 0.00 0.07 @@ -82,16 +82,16 @@ 10 10 10 0.00 0.08 14 10 2 0.00 0.03 13 9 7 0.72 0.00 + 17 3 1 0.72 0.00 13 11 3 0.72 0.00 15 7 5 0.72 0.00 - 17 3 1 0.72 0.00 14 8 6 1.17 0.00 14 10 0 1.17 0.00 16 6 2 1.17 0.00 12 12 2 0.00 0.07 + 17 1 1 0.91 0.01 11 11 7 0.91 0.01 13 11 1 0.91 0.00 - 17 1 1 0.91 0.01 12 12 0 1.29 0.01 16 4 4 1.29 0.01 11 9 9 0.84 0.01 @@ -100,8 +100,8 @@ 14 8 4 0.00 0.04 16 4 2 0.00 0.04 13 9 5 0.79 0.00 - 15 5 5 0.79 0.00 15 7 1 0.79 0.00 + 15 5 5 0.79 0.00 12 8 8 1.29 0.00 16 4 0 1.29 0.00 14 6 6 0.00 0.09 @@ -111,20 +111,20 @@ 14 8 2 1.18 0.00 16 2 2 1.18 0.00 12 10 4 0.00 0.04 - 15 5 3 0.89 0.00 13 9 3 0.89 0.00 + 15 5 3 0.89 0.00 16 0 0 1.62 0.09 11 9 7 0.81 0.00 11 11 3 0.81 0.00 13 9 1 0.81 0.00 15 5 1 0.81 0.00 - 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1 12 6 2 48 0.400404 2993.784 7.553 825.0 975.7 -150.7 + 1 12 6 2 48 0.400404 2993.784 7.553 825.1 975.8 -150.7 1 10 8 4 48 0.404828 3026.865 7.606 0.0 0.0 0.0 - 1 9 7 7 24 0.405958 3035.308 7.619 240.6 269.2 -28.6 - 1 11 7 3 48 0.405958 3035.308 7.619 481.1 538.4 -57.2 + 1 9 7 7 24 0.405958 3035.309 7.619 240.6 269.2 -28.6 + 1 11 7 3 48 0.405958 3035.309 7.619 481.2 538.4 -57.2 1 13 3 1 48 0.405958 3035.309 7.619 481.2 538.4 -57.2 - 1 12 4 4 24 0.409403 3061.068 7.660 625.5 571.6 53.9 - 1 10 6 6 24 0.414136 3096.457 7.717 0.0 0.0 0.0 - 1 9 9 3 24 0.415345 3105.499 7.731 317.4 316.6 0.8 + 1 12 4 4 24 0.409403 3061.068 7.660 625.6 571.6 54.0 + 1 10 6 6 24 0.414136 3096.458 7.717 0.0 0.0 0.0 + 1 9 9 3 24 0.415345 3105.498 7.731 317.4 316.6 0.8 1 11 5 5 24 0.415345 3105.498 7.731 317.4 316.6 0.8 - 1 11 7 1 48 0.415345 3105.498 7.731 634.7 633.2 1.5 - 1 13 1 1 24 0.415345 3105.499 7.731 317.4 316.6 0.8 - 1 10 8 2 48 0.419037 3133.103 7.776 1493.4 1348.5 145.0 - 1 8 8 6 24 0.424117 3171.081 7.837 0.0 0.0 0.0 + 1 11 7 1 48 0.415345 3105.498 7.731 634.8 633.3 1.5 + 1 13 1 1 24 0.415345 3105.498 7.731 317.4 316.6 0.8 + 1 10 8 2 48 0.419037 3133.103 7.776 1493.6 1348.6 145.0 + 1 8 8 6 24 0.424117 3171.082 7.837 0.0 0.0 0.0 1 12 4 2 48 0.424117 3171.082 7.837 0.0 0.0 0.0 - 1 9 9 1 24 0.425416 3180.794 7.853 211.5 374.1 -162.7 - 1 12 4 0 24 0.429385 3210.475 7.901 741.1 797.7 -56.6 - 1 9 7 5 48 0.436256 3261.846 7.984 944.7 888.3 56.4 - 1 11 5 3 48 0.436256 3261.846 7.984 944.7 888.3 56.4 - 1 10 6 4 48 0.440540 3293.878 8.037 2069.3 1899.3 170.0 - 1 12 2 2 24 0.440540 3293.878 8.037 1034.7 949.6 85.0 - 1 7 7 7 8 0.447970 3349.428 8.128 171.8 176.9 -5.1 - 1 11 5 1 48 0.447970 3349.428 8.128 1030.9 1061.3 -30.3 - 1 8 8 4 24 0.452612 3384.138 8.185 1095.1 1135.8 -40.7 - 1 12 0 0 6 0.452612 3384.138 8.185 273.8 283.9 -10.2 + 1 9 9 1 24 0.425416 3180.794 7.853 211.6 374.2 -162.6 + 1 12 4 0 24 0.429385 3210.476 7.901 741.2 797.8 -56.5 + 1 9 7 5 48 0.436256 3261.846 7.984 944.8 888.3 56.4 + 1 11 5 3 48 0.436256 3261.846 7.984 944.8 888.3 56.4 + 1 12 2 2 24 0.440540 3293.878 8.037 1034.7 949.7 85.0 + 1 10 6 4 48 0.440540 3293.878 8.037 2069.5 1899.4 170.1 + 1 7 7 7 8 0.447970 3349.428 8.128 171.8 176.9 -5.0 + 1 11 5 1 48 0.447970 3349.428 8.128 1031.0 1061.3 -30.3 + 1 8 8 4 24 0.452612 3384.138 8.185 1095.2 1135.8 -40.6 + 1 12 0 0 6 0.452612 3384.138 8.185 273.8 284.0 -10.2 1 10 6 2 48 0.459032 3432.143 8.264 0.0 0.0 0.0 - 1 11 3 3 24 0.460680 3444.466 8.285 613.6 637.0 -23.5 - 1 9 7 3 48 0.460680 3444.466 8.285 1227.1 1274.1 -47.0 - 1 8 6 6 24 0.465734 3482.249 8.348 1383.2 1366.5 16.7 - 1 10 6 0 24 0.465734 3482.249 8.348 1383.2 1366.5 16.7 + 1 9 7 3 48 0.460680 3444.467 8.285 1227.2 1274.1 -46.9 + 1 11 3 3 24 0.460680 3444.467 8.285 613.6 637.1 -23.5 + 1 8 6 6 24 0.465734 3482.250 8.348 1383.3 1366.6 16.7 + 1 10 6 0 24 0.465734 3482.250 8.348 1383.3 1366.6 16.7 1 8 8 2 24 0.472738 3534.617 8.435 0.0 0.0 0.0 1 10 4 4 24 0.472738 3534.617 8.435 0.0 0.0 0.0 1 9 5 5 24 0.474539 3548.082 8.457 707.1 770.0 -62.9 - 1 9 7 1 48 0.474539 3548.082 8.457 1414.2 1540.0 -125.8 - 1 11 3 1 48 0.474539 3548.082 8.457 1414.2 1540.0 -125.8 - 1 8 8 0 12 0.480067 3589.421 8.527 519.2 828.3 -309.1 - 1 7 7 5 24 0.489728 3661.649 8.648 617.7 937.3 -319.6 - 1 11 1 1 24 0.489728 3661.649 8.648 617.7 937.3 -319.6 - 1 10 4 2 48 0.495811 3707.137 8.725 3778.6 4045.3 -266.7 + 1 9 7 1 48 0.474539 3548.083 8.457 1414.3 1540.0 -125.7 + 1 11 3 1 48 0.474539 3548.083 8.457 1414.3 1540.0 -125.7 + 1 8 8 0 12 0.480067 3589.421 8.527 519.3 828.3 -309.1 + 1 7 7 5 24 0.489728 3661.650 8.648 617.8 937.3 -319.6 + 1 11 1 1 24 0.489728 3661.650 8.648 617.8 937.3 -319.6 + 1 10 4 2 48 0.495811 3707.137 8.725 3778.9 4045.5 -266.6 1 8 6 4 48 0.504287 3770.512 8.833 0.0 0.0 0.0 - 1 9 5 3 48 0.506475 3786.870 8.861 1710.5 2302.6 -592.1 - 1 10 2 2 24 0.522631 3907.666 9.067 0.0 0.0 0.0 + 1 9 5 3 48 0.506475 3786.870 8.861 1710.7 2302.7 -592.0 1 6 6 6 8 0.522631 3907.666 9.067 0.0 0.0 0.0 - 1 7 7 3 24 0.525068 3925.884 9.099 1355.7 1428.1 -72.3 - 1 9 5 1 48 0.525068 3925.884 9.099 2711.4 2856.1 -144.7 - 1 8 6 2 48 0.532587 3982.105 9.195 6513.8 6209.0 304.8 - 1 10 2 0 24 0.532587 3982.105 9.195 3256.9 3104.5 152.4 - 1 7 5 5 24 0.545870 4081.424 9.367 1743.6 1790.9 -47.3 - 1 7 7 1 24 0.545870 4081.424 9.367 1743.6 1790.9 -47.3 - 1 9 3 3 24 0.545870 4081.424 9.367 1743.6 1790.9 -47.3 - 1 8 4 4 24 0.554334 4144.706 9.477 3890.9 3912.3 -21.4 - 1 9 3 1 48 0.569359 4257.049 9.674 4060.8 4551.5 -490.7 - 1 6 6 4 24 0.578983 4329.004 9.800 4498.0 4998.2 -500.2 + 1 10 2 2 24 0.522631 3907.666 9.067 0.0 0.0 0.0 + 1 7 7 3 24 0.525068 3925.884 9.099 1355.8 1428.1 -72.3 + 1 9 5 1 48 0.525068 3925.884 9.099 2711.6 2856.2 -144.6 + 1 8 6 2 48 0.532587 3982.105 9.195 6514.1 6209.2 304.8 + 1 10 2 0 24 0.532587 3982.105 9.195 3257.0 3104.6 152.4 + 1 7 5 5 24 0.545870 4081.424 9.367 1743.7 1791.0 -47.3 + 1 7 7 1 24 0.545870 4081.424 9.367 1743.7 1791.0 -47.3 + 1 9 3 3 24 0.545870 4081.424 9.367 1743.7 1791.0 -47.3 + 1 8 4 4 24 0.554334 4144.706 9.477 3891.1 3912.4 -21.3 + 1 9 3 1 48 0.569359 4257.049 9.674 4061.1 4551.6 -490.6 + 1 6 6 4 24 0.578983 4329.004 9.800 4498.2 4998.3 -500.1 1 8 4 2 48 0.592608 4430.877 9.980 0.0 0.0 0.0 - 1 7 5 3 48 0.596167 4457.489 10.027 5710.3 5871.9 -161.6 - 1 9 1 1 24 0.596167 4457.489 10.027 2855.2 2935.9 -80.8 - 1 8 4 0 24 0.607243 4540.298 10.174 6080.8 6492.1 -411.3 - 1 6 6 2 24 0.623018 4658.247 10.384 0.0 0.0 0.0 - 1 5 5 5 8 0.627157 4689.199 10.439 1187.6 1287.3 -99.8 - 1 7 5 1 48 0.627157 4689.199 10.439 7125.4 7724.1 -598.7 - 1 6 6 0 12 0.640090 4785.894 10.612 4228.7 4302.4 -73.7 - 1 8 2 2 24 0.640090 4785.894 10.612 8457.4 8604.8 -147.4 + 1 7 5 3 48 0.596167 4457.489 10.027 5710.5 5872.0 -161.5 + 1 9 1 1 24 0.596167 4457.489 10.027 2855.3 2936.0 -80.7 + 1 8 4 0 24 0.607243 4540.298 10.174 6081.1 6492.2 -411.1 + 1 6 6 2 24 0.623018 4658.248 10.384 0.0 0.0 0.0 + 1 5 5 5 8 0.627157 4689.199 10.439 1187.6 1287.4 -99.8 + 1 7 5 1 48 0.627157 4689.199 10.439 7125.7 7724.2 -598.5 + 1 6 6 0 12 0.640090 4785.895 10.612 4228.8 4302.5 -73.6 + 1 8 2 2 24 0.640090 4785.895 10.612 8457.7 8604.9 -147.3 1 6 4 4 24 0.658647 4924.645 10.862 0.0 0.0 0.0 - 1 7 3 3 24 0.663544 4961.259 10.928 4382.1 5193.8 -811.7 - 1 8 0 0 6 0.678918 5076.207 11.136 3064.5 2922.6 141.9 - 1 5 5 3 24 0.707101 5286.927 11.520 7388.2 7189.0 199.2 - 1 7 3 1 48 0.707101 5286.927 11.520 14776.4 14378.1 398.3 - 1 6 4 2 48 0.725794 5426.693 11.776 33819.9 32768.5 1051.5 - 1 5 5 1 24 0.760540 5686.489 12.254 10675.2 10325.1 350.2 - 1 7 1 1 24 0.760540 5686.489 12.254 10675.2 10325.0 350.2 - 1 4 4 4 8 0.783947 5861.500 12.578 7856.7 7977.3 -120.6 + 1 7 3 3 24 0.663544 4961.259 10.928 4382.4 5193.9 -811.5 + 1 8 0 0 6 0.678918 5076.208 11.136 3064.7 2922.6 142.0 + 1 5 5 3 24 0.707100 5286.927 11.520 7388.4 7189.1 199.3 + 1 7 3 1 48 0.707100 5286.927 11.520 14776.9 14378.2 398.7 + 1 6 4 2 48 0.725794 5426.694 11.776 33820.9 32768.7 1052.1 + 1 5 5 1 24 0.760540 5686.489 12.254 10675.6 10325.1 350.4 + 1 7 1 1 24 0.760540 5686.489 12.254 10675.5 10325.1 350.4 + 1 4 4 4 8 0.783947 5861.500 12.578 7857.0 7977.3 -120.4 1 6 2 2 24 0.818806 6122.137 13.062 0.0 0.0 0.0 - 1 5 3 3 24 0.828272 6192.915 13.194 16322.2 15591.5 730.7 - 1 6 2 0 24 0.858771 6420.951 13.621 39043.6 36997.3 2046.4 - 1 4 4 2 24 0.905224 6768.276 14.274 0.0 0.0 0.0 - 1 5 3 1 48 0.918064 6864.285 14.456 51532.2 50505.6 1026.6 - 1 4 4 0 12 0.960135 7178.841 15.051 32978.3 31031.4 1946.9 - 1 5 1 1 24 1.045262 7815.333 16.263 46006.3 45563.3 443.0 - 1 3 3 3 8 1.045262 7815.333 16.263 15335.4 15187.8 147.7 - 1 4 2 2 24 1.108668 8289.412 17.172 120208.7 118455.2 1753.5 - 1 3 3 1 24 1.246035 9316.494 19.151 98619.6 98852.0 -232.4 - 1 4 0 0 6 1.357836 10152.414 20.773 70694.7 71599.6 -904.9 - 1 2 2 2 8 1.567894 11722.999 23.836 0.0 0.0 0.0 - 1 3 1 1 24 1.637611 12244.273 24.856 311707.8 316807.9 -5100.1 - 1 2 2 0 12 1.920269 14357.683 29.007 601778.8 615334.8 -13556.0 - 1 1 1 1 8 3.135787 23445.998 46.9861546089.61524861.5 21228.1 + 1 5 3 3 24 0.828272 6192.915 13.194 16322.7 15591.5 731.2 + 1 6 2 0 24 0.858771 6420.951 13.621 39044.7 36997.3 2047.4 + 1 4 4 2 24 0.905224 6768.277 14.274 0.0 0.0 0.0 + 1 5 3 1 48 0.918064 6864.285 14.456 51533.5 50505.4 1028.1 + 1 4 4 0 12 0.960135 7178.842 15.051 32979.2 31031.3 1947.9 + 1 3 3 3 8 1.045262 7815.333 16.263 15335.8 15187.7 148.2 + 1 5 1 1 24 1.045262 7815.333 16.263 46007.5 45563.0 444.5 + 1 4 2 2 24 1.108668 8289.412 17.171 120211.6 118454.3 1757.3 + 1 3 3 1 24 1.246035 9316.495 19.151 98622.0 98851.0 -229.0 + 1 4 0 0 6 1.357836 10152.415 20.772 70696.6 71598.8 -902.3 + 1 2 2 2 8 1.567894 11722.999 23.835 0.0 0.0 0.0 + 1 3 1 1 24 1.637611 12244.273 24.856 311715.5 316803.3 -5087.8 + 1 2 2 0 12 1.920270 14357.684 29.007 601793.4 615324.9 -13531.5 + 1 1 1 1 8 3.135787 23445.998 46.9851546124.21524832.5 21291.8 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.out b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.out index f50cd665e..7dea6d455 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.out +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 23:10:47.635 + Date: 09/06/2026 Time: 12:42:03.874 => PCR file code: arg_si - => DAT file code: arg_si.dat -> Relative contribution: 1.0000 + => DAT file code: arg_si -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -47,7 +47,7 @@ => Number of cycles: 15 => Relaxation factors ==> for coordinates: 1.00 => for anisotropic temperature factors: 1.00 - => for halfwidth/strain/size parameters: 1.00 + => for halfwidth/strain/size/further parameters: 1.00 => for lattice constants and propagation vectors: 1.00 => EPS-value for convergence: 0.1 @@ -56,18 +56,18 @@ 1000.1000 2000.0000 29999.0000 40000.0000 - => Number of Least-Squares parameters varied: 14 + => Number of Least-Squares parameters varied: 0 =>---------------------------> =>-------> PATTERN number: 1 =>---------------------------> => Global parameters and codes ==> - => Zero-point: -9.1876 141.0000 + => Zero-point: -9.1877 0.0000 => Background parameters and codes for cosine Fourier series ==> - 152.74 1.4310 37.243 12.115 19.182 3.3480 - 21.00 31.00 41.00 61.00 71.00 81.00 + 152.74 1.4290 37.243 12.115 19.181 3.3480 + 0.00 0.00 0.00 0.00 0.00 0.00 8.7370 0.0000 0.0000 0.0000 0.0000 0.0000 - 121.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 0.00 => D-spacing to T.O.F. coefficient dtt1 and code: 7476.910 0.000 @@ -397,13 +397,13 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Si SI 0.12500 0.12500 0.12500 0.52451 1.00000 0 0 0 8 - Codes: 0.00000 0.00000 0.00000 111.00000 0.00000 + Si SI 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 24.0000 + The given occupation factors have been obtained mutiplying m/M by 1.0000 -> Atom: SI , Chemical element: SI Atomic Mass: 28.0860 => The given value of ATZ is 129420.29 the program has calculated: 129420.29 The value of ATZ given in the input PCR file will be used for quantitative analysis @@ -415,13 +415,13 @@ =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - => Overall scale factor: 0.675115 + => Overall scale factor: 0.675085 => T.O.F. Extinction parameter: 0.0000 => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 33.04180 3.55410 0.00000 + => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 33.04190 3.55440 0.00000 => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 2.54320 0.00000 + => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 2.54300 0.00000 => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 => Direct cell parameters: 5.4313 5.4313 5.4313 90.0000 90.0000 90.0000 => Preferred orientation parameters: 0.0000 0.0000 @@ -431,15 +431,15 @@ ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - => Codeword -Overall scale factor: 11.0000 + => Codeword -Overall scale factor: 0.00000 => Codeword - T.O.F. Extinction parameter: 0.0000 => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 91.00000 131.00000 0.00000 + => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 101.00000 0.00000 + => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 51.0000 51.0000 51.0000 0.0000 0.0000 0.0000 + => Codewords - Direct cell parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Codewords - Preferred orientation parameters: 0.0000 0.0000 => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 @@ -493,49 +493,30 @@ => Scattering lengths: SI 0.4149 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 0.67511457 - -> Parameter number 2 -> Symbolic Name: Bck_0_pat1 152.73700 - -> Parameter number 3 -> Symbolic Name: Bck_1_pat1 1.4310000 - -> Parameter number 4 -> Symbolic Name: Bck_2_pat1 37.243000 - -> Parameter number 5 -> Symbolic Name: Cell_A_ph1_pat1 5.4313421 - -> Parameter number 6 -> Symbolic Name: Bck_3_pat1 12.115000 - -> Parameter number 7 -> Symbolic Name: Bck_4_pat1 19.181999 - -> Parameter number 8 -> Symbolic Name: Bck_5_pat1 3.3480000 - -> Parameter number 9 -> Symbolic Name: Sig-1_ph1_pat1 33.041801 - -> Parameter number 10 -> Symbolic Name: Gam-1_ph1_pat1 2.5432000 - -> Parameter number 11 -> Symbolic Name: Biso_Si_ph1 0.52451003 - -> Parameter number 12 -> Symbolic Name: Bck_6_pat1 8.7370005 - -> Parameter number 13 -> Symbolic Name: Sig-0_ph1_pat1 3.5541000 - -> Parameter number 14 -> Symbolic Name: Zero_pat1 -9.1876097 => No optimization for routine tasks - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Standard-Si + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.52449-0.00002 0.00504 1.00000 0.00000 0.00000 + Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.52448 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 0.675098777 -0.000015820 0.002278208 + => Overall scale factor : 0.675084710 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 0.000000 - 33.041843 0.000042 0.836443 - 3.554263 0.000163 0.464078 + 33.041901 0.000000 0.000000 + 3.554400 0.000000 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 @@ -543,7 +524,7 @@ => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.000000 0.000000 0.000000 - 2.543094 -0.000106 0.093180 + 2.543000 0.000000 0.000000 0.000000 0.000000 0.000000 => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): @@ -556,9 +537,9 @@ 0.000000 0.000000 0.000000 => Direct cell parameters: - 5.431342 0.000000 0.000049 - 5.431342 0.000000 0.000049 - 5.431342 0.000000 0.000049 + 5.431342 0.000000 0.000000 + 5.431342 0.000000 0.000000 + 5.431342 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -580,15 +561,15 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -9.1877 -0.0001 0.0691 + => Zero-point: -9.1877 0.0000 0.0000 => Cosine Fourier Background Parameters ==> - 152.74 -0.11682E-03 0.72766 - 1.4300 -0.10267E-02 1.2722 - 37.243 0.88336E-04 1.1148 - 12.115 -0.20184E-03 1.0251 - 19.181 -0.99885E-03 0.99952 - 3.3484 0.42959E-03 0.83150 - 8.7367 -0.29308E-03 0.57882 + 152.74 0.0000 0.0000 + 1.4290 0.0000 0.0000 + 37.243 0.0000 0.0000 + 12.115 0.0000 0.0000 + 19.181 0.0000 0.0000 + 3.3480 0.0000 0.0000 + 8.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -607,74 +588,74 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 8.17 5.98 Chi2: 2.67 DW-Stat.: 1.1222 Patt#: 1 - => Expected : 3.66 1.9221 - => Deviance : 0.278E+05 Dev*: 4.965 + => R-Factors: 8.17 5.98 Chi2: 2.66 DW-Stat.: 1.1222 Patt#: 1 + => Expected : 3.66 1.9171 + => Deviance : 0.278E+05 Dev*: 4.952 => GoF-index: 1.6 Sqrt(Residual/N) - => N-P+C: 5586 + => N-P+C: 5600 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1206E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1491E+05 0.7059E+14 + 0.1206E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1491E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 18.5 11.6 7.12 2.669 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 18.5 11.6 7.13 2.663 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6519E+06 0.1101E+07 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 4.14 5.14 Chi2: 5.18 DW-Stat.: 1.7451 Patt#: - => Expected : 2.26 1.8710 - => Deviance : 0.419E+04 Dev*: 2.262 + => R-Factors: 4.14 5.14 Chi2: 5.14 DW-Stat.: 1.7451 Patt#: + => Expected : 2.27 1.8559 + => Deviance : 0.419E+04 Dev*: 2.245 => GoF-index: 2.3 Sqrt(Residual/N) - => N-P+C: 1852 + => N-P+C: 1866 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3762E+05 0.9085E+06 0.9059E+06 0.3634E+07 9589. 0.7059E+14 + 0.3762E+05 0.9085E+06 0.9059E+06 0.3634E+07 9589. 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 5.94 9.36 4.11 5.177 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 5.94 9.36 4.13 5.139 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6329E+06 0.1095E+07 - => Global user-weigthed Chi2 (Bragg contrib.): 5.18 + => Global user-weigthed Chi2 (Bragg contrib.): 5.14 => ---------> Pattern# 1 => Phase: 1 => Bragg R-factor: 2.04 - => RF-factor : 10.7 + => RF-factor : 12.3 - Standard deviations have to be multiplied by: 1.9644 + Standard deviations have to be multiplied by: 1.9643 (correlated residuals) See references: -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Standard-Si + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.52449 0.00000 0.00504 1.00000 0.00000 0.00000 + Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.52448 0.00000 0.00000 1.00000 0.00000 0.00000 ==> PROFILE PARAMETERS FOR PATTERN# 1 - => Overall scale factor : 0.675098777 0.000000000 0.002278208 + => Overall scale factor : 0.675084710 0.000000000 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 0.000000 - 33.041843 0.000000 0.836443 - 3.554263 0.000000 0.464078 + 33.041901 0.000000 0.000000 + 3.554400 0.000000 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 @@ -682,7 +663,7 @@ => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.000000 0.000000 0.000000 - 2.543094 0.000000 0.093180 + 2.543000 0.000000 0.000000 0.000000 0.000000 0.000000 => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): @@ -695,9 +676,9 @@ 0.000000 0.000000 0.000000 => Direct cell parameters: - 5.431342 0.000000 0.000049 - 5.431342 0.000000 0.000049 - 5.431342 0.000000 0.000049 + 5.431342 0.000000 0.000000 + 5.431342 0.000000 0.000000 + 5.431342 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 90.000000 0.000000 0.000000 @@ -719,15 +700,15 @@ ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -9.1877 0.0000 0.0691 + => Zero-point: -9.1877 0.0000 0.0000 => Cosine Fourier Background Parameters ==> - 152.74 0.0000 0.72766 - 1.4300 0.0000 1.2722 - 37.243 0.0000 1.1148 - 12.115 0.0000 1.0251 - 19.181 0.0000 0.99952 - 3.3484 0.0000 0.83150 - 8.7367 0.0000 0.57882 + 152.74 0.0000 0.0000 + 1.4290 0.0000 0.0000 + 37.243 0.0000 0.0000 + 12.115 0.0000 0.0000 + 19.181 0.0000 0.0000 + 3.3480 0.0000 0.0000 + 8.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -746,343 +727,329 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => R-Factors: 8.17 5.98 Chi2: 2.67 DW-Stat.: 1.1222 Patt#: 1 - => Expected : 3.66 1.9221 - => Deviance : 0.278E+05 Dev*: 4.965 + => R-Factors: 8.17 5.98 Chi2: 2.66 DW-Stat.: 1.1222 Patt#: 1 + => Expected : 3.66 1.9171 + => Deviance : 0.278E+05 Dev*: 4.952 => GoF-index: 1.6 Sqrt(Residual/N) - => N-P+C: 5586 + => N-P+C: 5600 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1206E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1491E+05 0.7059E+14 + 0.1206E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1491E+05 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 18.5 11.6 7.12 2.669 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 18.5 11.6 7.13 2.663 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6519E+06 0.1101E+07 - => N-sigma of the GoF: 88.226 + => N-sigma of the GoF: 87.990 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => R-Factors: 4.14 5.14 Chi2: 5.18 DW-Stat.: 1.7451 Patt#: - => Expected : 2.26 1.8710 - => Deviance : 0.419E+04 Dev*: 2.262 + => R-Factors: 4.14 5.14 Chi2: 5.14 DW-Stat.: 1.7451 Patt#: + => Expected : 2.27 1.8559 + => Deviance : 0.419E+04 Dev*: 2.245 => GoF-index: 2.3 Sqrt(Residual/N) - => N-P+C: 1852 + => N-P+C: 1866 => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.3762E+05 0.9085E+06 0.9059E+06 0.3634E+07 9589. 0.7059E+14 + 0.3762E+05 0.9085E+06 0.9059E+06 0.3634E+07 9589. 0.000 - => Conventional Rietveld Rp,Rwp,Re and Chi2: 5.94 9.36 4.11 5.177 + => Conventional Rietveld Rp,Rwp,Re and Chi2: 5.94 9.36 4.13 5.139 => (Values obtained using Ynet, but true sigma(y)) => SumYnet, Sum(w Ynet**2): 0.6329E+06 0.1095E+07 - => N-sigma of the GoF: 127.120 + => N-sigma of the GoF: 126.424 - => Global user-weigthed Chi2 (Bragg contrib.): 8.05 + => Global user-weigthed Chi2 (Bragg contrib.): 7.99 => ---------> Pattern# 1 => Phase: 1 => Bragg R-factor: 2.04 - => RF-factor : 10.7 + => RF-factor : 12.3 - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: Standard-Si - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: Standard-Si + -------------------------------------------------------------------------------------------------------------------------------------------------------- No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 1 1 14 14 4 24 6.107 2010.478 12.6 0.0 9.577 5.741 0.684 0.147 0.268892 2.220598 1.851811 1.000000 - 2 1 20 2 2 24 6.107 2010.478 12.6 0.0 9.577 5.741 0.684 0.147 0.268892 2.220598 1.851811 1.000000 + 1 1 14 14 4 24 6.107 2010.478 12.6 0.0 9.577 5.741 0.684 0.147 0.268892 2.220598 1.851810 1.000000 + 2 1 20 2 2 24 6.107 2010.478 12.6 0.0 9.577 5.741 0.684 0.147 0.268892 2.220598 1.851810 1.000000 3 1 14 12 8 48 6.121 2020.406 0.0 0.0 0.000 5.752 0.687 0.148 0.270219 2.209686 1.816502 1.000000 4 1 16 12 2 48 6.121 2020.406 0.0 0.0 0.000 5.752 0.687 0.148 0.270219 2.209686 1.816502 1.000000 5 1 18 8 4 48 6.121 2020.406 0.0 0.0 0.000 5.752 0.687 0.148 0.270219 2.209686 1.816502 1.000000 - 6 1 15 13 3 48 6.124 2022.911 14.4 0.0 19.479 5.755 0.688 0.148 0.270554 2.206950 1.807730 1.000000 - 7 1 16 12 0 24 6.134 2030.483 15.1 0.0 15.972 5.764 0.691 0.148 0.271567 2.198720 1.781542 1.000000 + 6 1 15 13 3 48 6.124 2022.911 14.4 0.0 19.479 5.755 0.688 0.148 0.270554 2.206950 1.807729 1.000000 + 7 1 16 12 0 24 6.134 2030.483 15.1 0.0 15.973 5.764 0.691 0.148 0.271567 2.198720 1.781542 1.000000 8 1 20 0 0 6 6.134 2030.483 3.8 0.0 3.993 5.764 0.691 0.148 0.271567 2.198720 1.781542 1.000000 9 1 14 10 10 24 6.148 2040.712 0.0 0.0 0.000 5.776 0.694 0.148 0.272935 2.187699 1.746929 1.000000 10 1 14 14 2 24 6.148 2040.712 0.0 0.0 0.000 5.776 0.694 0.148 0.272935 2.187699 1.746929 1.000000 11 1 18 6 6 24 6.148 2040.712 0.0 0.0 0.000 5.776 0.694 0.148 0.272935 2.187699 1.746929 1.000000 - 12 1 15 11 7 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184935 1.738330 1.000000 - 13 1 15 13 1 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273280 2.184935 1.738331 1.000000 - 14 1 19 5 3 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184935 1.738330 1.000000 - 15 1 17 9 5 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184935 1.738330 1.000000 - 16 1 14 14 0 12 6.162 2051.097 8.4 4.7 2.440 5.788 0.698 0.149 0.274324 2.176622 1.712664 1.000000 - 17 1 16 10 6 48 6.162 2051.097 33.6 18.9 9.759 5.788 0.698 0.149 0.274324 2.176622 1.712664 1.000000 - 18 1 18 8 2 48 6.162 2051.097 33.6 18.9 9.759 5.788 0.698 0.149 0.274324 2.176622 1.712664 1.000000 + 12 1 15 11 7 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184934 1.738330 1.000000 + 13 1 15 13 1 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273280 2.184934 1.738331 1.000000 + 14 1 17 9 5 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184934 1.738330 1.000000 + 15 1 19 5 3 48 6.151 2043.294 16.3 0.0 5.498 5.779 0.695 0.148 0.273281 2.184934 1.738330 1.000000 + 16 1 14 14 0 12 6.162 2051.097 8.4 4.7 2.440 5.788 0.698 0.149 0.274324 2.176621 1.712664 1.000000 + 17 1 16 10 6 48 6.162 2051.097 33.6 18.9 9.759 5.788 0.698 0.149 0.274324 2.176621 1.712664 1.000000 + 18 1 18 8 2 48 6.162 2051.097 33.6 18.9 9.759 5.788 0.698 0.149 0.274324 2.176621 1.712664 1.000000 19 1 12 12 10 24 6.176 2061.643 0.0 0.0 0.000 5.800 0.701 0.149 0.275735 2.165488 1.678747 1.000000 - 20 1 15 9 9 24 6.179 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162696 1.670323 1.000000 - 21 1 17 7 7 24 6.179 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162696 1.670322 1.000000 - 22 1 19 5 1 48 6.179 2064.305 18.3 8.0 8.822 5.803 0.702 0.149 0.276091 2.162696 1.670323 1.000000 - 23 1 13 13 7 24 6.179 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162696 1.670322 1.000000 - 24 1 16 8 8 24 6.190 2072.353 18.8 29.4 17.991 5.812 0.705 0.150 0.277167 2.154297 1.645178 1.000000 - 25 1 17 9 3 48 6.209 2085.978 20.2 7.9 12.556 5.828 0.710 0.150 0.278989 2.140225 1.603706 1.000000 - 26 1 19 3 3 24 6.209 2085.978 10.1 4.0 6.278 5.828 0.710 0.150 0.278989 2.140225 1.603706 1.000000 - 27 1 14 12 6 48 6.220 2094.283 42.8 39.4 12.162 5.838 0.712 0.150 0.280100 2.131738 1.579083 1.000000 - 28 1 18 6 4 48 6.220 2094.283 42.8 39.4 12.162 5.838 0.712 0.150 0.280100 2.131738 1.579083 1.000000 - 29 1 16 10 4 48 6.235 2105.513 0.0 0.0 0.000 5.851 0.716 0.151 0.281602 2.120369 1.546558 1.000000 - 30 1 13 11 9 48 6.239 2108.348 22.9 42.3 7.362 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 - 31 1 15 11 5 48 6.239 2108.348 22.9 42.3 7.362 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 - 32 1 17 9 1 48 6.239 2108.348 22.9 42.3 7.362 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 - 33 1 19 3 1 48 6.239 2108.348 22.9 42.3 7.362 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 - 34 1 18 6 2 48 6.267 2128.524 0.0 0.0 0.000 5.879 0.724 0.152 0.284680 2.097445 1.482551 1.000000 + 20 1 13 13 7 24 6.180 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162695 1.670322 1.000000 + 21 1 15 9 9 24 6.180 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162696 1.670322 1.000000 + 22 1 17 7 7 24 6.180 2064.305 9.2 4.0 4.411 5.803 0.702 0.149 0.276091 2.162695 1.670322 1.000000 + 23 1 19 5 1 48 6.180 2064.305 18.3 8.0 8.822 5.803 0.702 0.149 0.276091 2.162695 1.670322 1.000000 + 24 1 16 8 8 24 6.190 2072.353 18.8 29.5 17.992 5.813 0.705 0.150 0.277167 2.154297 1.645178 1.000000 + 25 1 17 9 3 48 6.209 2085.978 20.2 7.9 12.556 5.828 0.709 0.150 0.278989 2.140225 1.603705 1.000000 + 26 1 19 3 3 24 6.209 2085.978 10.1 4.0 6.278 5.828 0.709 0.150 0.278989 2.140225 1.603705 1.000000 + 27 1 14 12 6 48 6.220 2094.283 42.8 39.5 12.162 5.838 0.712 0.150 0.280100 2.131738 1.579084 1.000000 + 28 1 18 6 4 48 6.220 2094.283 42.8 39.5 12.162 5.838 0.712 0.150 0.280100 2.131738 1.579084 1.000000 + 29 1 16 10 4 48 6.235 2105.513 0.0 0.0 0.000 5.851 0.716 0.151 0.281602 2.120368 1.546558 1.000000 + 30 1 13 11 9 48 6.239 2108.349 22.9 42.3 7.363 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 + 31 1 15 11 5 48 6.239 2108.349 22.9 42.3 7.363 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 + 32 1 17 9 1 48 6.239 2108.349 22.9 42.3 7.363 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 + 33 1 19 3 1 48 6.239 2108.349 22.9 42.3 7.363 5.855 0.717 0.151 0.281981 2.117517 1.538481 1.000000 + 34 1 18 6 2 48 6.267 2128.525 0.0 0.0 0.000 5.879 0.724 0.152 0.284680 2.097445 1.482550 1.000000 35 1 11 11 11 8 6.271 2131.454 4.2 5.0 1.779 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 - 36 1 13 13 5 24 6.271 2131.454 12.7 15.0 5.338 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 - 37 1 17 7 5 48 6.271 2131.454 25.3 30.0 10.676 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 - 38 1 19 1 1 24 6.271 2131.454 12.7 15.0 5.338 5.882 0.725 0.152 0.285072 2.094562 1.474648 1.000000 - 39 1 14 10 8 48 6.283 2140.317 53.4 84.7 10.117 5.893 0.728 0.152 0.286257 2.085889 1.451069 1.000000 - 40 1 16 10 2 48 6.283 2140.317 53.4 84.7 10.117 5.893 0.728 0.152 0.286257 2.085889 1.451069 1.000000 - 41 1 18 6 0 24 6.283 2140.317 26.7 42.4 5.058 5.893 0.728 0.152 0.286257 2.085889 1.451069 1.000000 - 42 1 14 12 4 48 6.299 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 - 43 1 16 8 6 48 6.299 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 - 44 1 18 4 4 24 6.299 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 - 45 1 15 9 7 48 6.304 2155.337 28.7 58.4 11.933 5.910 0.733 0.153 0.288266 2.071353 1.412205 1.000000 - 46 1 15 11 3 48 6.304 2155.337 28.7 58.4 11.933 5.910 0.733 0.153 0.288266 2.071353 1.412205 1.000000 - 47 1 12 12 8 24 6.316 2164.502 30.1 69.0 21.072 5.921 0.736 0.153 0.289492 2.062582 1.389148 1.000000 - 48 1 13 13 3 24 6.338 2180.041 16.2 18.2 4.693 5.940 0.742 0.153 0.291570 2.047881 1.351155 1.000000 - 49 1 15 11 1 48 6.338 2180.041 32.3 36.4 9.385 5.940 0.742 0.153 0.291570 2.047881 1.351155 1.000000 - 50 1 17 7 3 48 6.338 2180.041 32.3 36.4 9.385 5.940 0.742 0.153 0.291570 2.047881 1.351155 1.000000 - 51 1 14 12 2 48 6.351 2189.526 67.7 82.1 10.336 5.951 0.745 0.154 0.292838 2.039009 1.328620 1.000000 - 52 1 18 4 2 48 6.351 2189.526 67.7 82.1 10.336 5.951 0.745 0.154 0.292838 2.039009 1.328620 1.000000 - 53 1 12 10 10 24 6.351 2189.526 33.9 41.0 5.168 5.951 0.745 0.154 0.292838 2.039009 1.328620 1.000000 + 36 1 19 1 1 24 6.271 2131.454 12.7 15.0 5.338 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 + 37 1 13 13 5 24 6.271 2131.454 12.7 15.0 5.338 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 + 38 1 17 7 5 48 6.271 2131.454 25.3 30.0 10.676 5.882 0.725 0.152 0.285072 2.094562 1.474647 1.000000 + 39 1 14 10 8 48 6.283 2140.317 53.4 84.8 10.118 5.893 0.728 0.152 0.286257 2.085889 1.451069 1.000000 + 40 1 16 10 2 48 6.283 2140.317 53.4 84.8 10.118 5.893 0.728 0.152 0.286257 2.085888 1.451069 1.000000 + 41 1 18 6 0 24 6.283 2140.317 26.7 42.4 5.059 5.893 0.728 0.152 0.286257 2.085889 1.451069 1.000000 + 42 1 14 12 4 48 6.300 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 + 43 1 16 8 6 48 6.300 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 + 44 1 18 4 4 24 6.300 2152.308 0.0 0.0 0.000 5.907 0.732 0.152 0.287861 2.074268 1.419935 1.000000 + 45 1 15 9 7 48 6.304 2155.337 28.7 58.4 11.934 5.911 0.733 0.153 0.288266 2.071353 1.412205 1.000000 + 46 1 15 11 3 48 6.304 2155.337 28.7 58.4 11.934 5.911 0.733 0.153 0.288266 2.071353 1.412205 1.000000 + 47 1 12 12 8 24 6.316 2164.502 30.1 69.0 21.074 5.922 0.736 0.153 0.289492 2.062582 1.389148 1.000000 + 48 1 13 13 3 24 6.338 2180.041 16.2 18.2 4.692 5.940 0.741 0.153 0.291570 2.047881 1.351155 1.000000 + 49 1 15 11 1 48 6.338 2180.041 32.3 36.4 9.385 5.940 0.741 0.153 0.291570 2.047881 1.351155 1.000000 + 50 1 17 7 3 48 6.338 2180.041 32.3 36.4 9.385 5.940 0.741 0.153 0.291570 2.047881 1.351155 1.000000 + 51 1 12 10 10 24 6.351 2189.526 33.9 41.0 5.168 5.952 0.745 0.154 0.292838 2.039009 1.328620 1.000000 + 52 1 14 12 2 48 6.351 2189.526 67.7 82.1 10.337 5.952 0.745 0.154 0.292838 2.039009 1.328620 1.000000 + 53 1 18 4 2 48 6.351 2189.526 67.7 82.1 10.337 5.952 0.745 0.154 0.292838 2.039009 1.328620 1.000000 54 1 13 11 7 48 6.373 2205.614 36.2 44.9 8.482 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 - 55 1 17 5 5 24 6.373 2205.614 18.1 22.5 4.241 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 - 56 1 17 7 1 48 6.373 2205.614 36.2 44.9 8.482 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 - 57 1 13 13 1 24 6.373 2205.614 18.1 22.5 4.241 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 - 58 1 16 8 4 48 6.387 2215.438 75.7 86.9 23.968 5.983 0.754 0.155 0.296304 2.015160 1.269482 1.000000 + 55 1 13 13 1 24 6.373 2205.614 18.1 22.5 4.241 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 + 56 1 17 5 5 24 6.373 2205.614 18.1 22.5 4.241 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 + 57 1 17 7 1 48 6.373 2205.614 36.2 44.9 8.482 5.971 0.750 0.154 0.294990 2.024136 1.291496 1.000000 + 58 1 16 8 4 48 6.387 2215.438 75.7 87.0 23.970 5.983 0.754 0.155 0.296304 2.015160 1.269482 1.000000 59 1 14 10 6 48 6.406 2228.745 0.0 0.0 0.000 5.999 0.758 0.155 0.298084 2.003129 1.240436 1.000000 60 1 18 2 2 24 6.406 2228.745 0.0 0.0 0.000 5.999 0.758 0.155 0.298084 2.003129 1.240436 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 61 1 13 9 9 24 6.410 2232.109 20.3 15.1 7.912 6.003 0.759 0.155 0.298534 2.000110 1.233229 1.000000 - 62 1 15 9 5 48 6.410 2232.109 40.6 30.2 15.825 6.003 0.759 0.155 0.298534 2.000110 1.233229 1.000000 - 63 1 16 6 6 24 6.425 2242.293 42.5 18.3 13.022 6.016 0.763 0.156 0.299896 1.991026 1.211737 1.000000 - 64 1 18 2 0 24 6.425 2242.293 42.5 18.3 13.022 6.016 0.763 0.156 0.299896 1.991025 1.211737 1.000000 - 65 1 12 12 6 24 6.444 2256.092 0.0 0.0 0.000 6.032 0.767 0.156 0.301741 1.978848 1.183385 1.000000 - 66 1 14 8 8 24 6.444 2256.092 0.0 0.0 0.000 6.032 0.767 0.156 0.301741 1.978848 1.183385 1.000000 - 67 1 16 8 2 48 6.444 2256.092 0.0 0.0 0.000 6.032 0.767 0.156 0.301741 1.978848 1.183385 1.000000 - 68 1 11 11 9 24 6.449 2259.582 23.1 0.0 6.694 6.037 0.769 0.156 0.302208 1.975792 1.176353 1.000000 - 69 1 15 7 7 24 6.449 2259.582 23.1 0.0 6.694 6.037 0.769 0.156 0.302208 1.975792 1.176353 1.000000 + 61 1 13 9 9 24 6.411 2232.109 20.3 15.1 7.913 6.003 0.759 0.155 0.298534 2.000110 1.233228 1.000000 + 62 1 15 9 5 48 6.411 2232.109 40.6 30.2 15.825 6.003 0.759 0.155 0.298534 2.000110 1.233228 1.000000 + 63 1 16 6 6 24 6.425 2242.293 42.5 18.3 13.023 6.016 0.763 0.156 0.299896 1.991026 1.211737 1.000000 + 64 1 18 2 0 24 6.425 2242.293 42.5 18.3 13.023 6.016 0.763 0.156 0.299896 1.991025 1.211737 1.000000 + 65 1 12 12 6 24 6.444 2256.092 0.0 0.0 0.000 6.033 0.767 0.156 0.301741 1.978848 1.183385 1.000000 + 66 1 14 8 8 24 6.444 2256.092 0.0 0.0 0.000 6.033 0.767 0.156 0.301741 1.978848 1.183385 1.000000 + 67 1 16 8 2 48 6.444 2256.092 0.0 0.0 0.000 6.033 0.767 0.156 0.301741 1.978848 1.183385 1.000000 + 68 1 11 11 9 24 6.449 2259.582 23.1 0.0 6.694 6.037 0.769 0.156 0.302208 1.975792 1.176352 1.000000 + 69 1 15 7 7 24 6.449 2259.582 23.1 0.0 6.694 6.037 0.769 0.156 0.302208 1.975792 1.176352 1.000000 70 1 17 5 3 48 6.449 2259.582 46.2 0.0 13.387 6.037 0.769 0.156 0.302208 1.975792 1.176352 1.000000 - 71 1 16 8 0 24 6.464 2270.149 48.2 14.8 22.860 6.050 0.772 0.157 0.303621 1.966595 1.155382 1.000000 - 72 1 15 9 3 48 6.489 2288.095 52.0 31.9 9.032 6.072 0.778 0.157 0.306021 1.951170 1.120867 1.000000 - 73 1 13 11 5 48 6.489 2288.095 52.0 31.9 9.032 6.072 0.778 0.157 0.306021 1.951170 1.120867 1.000000 + 71 1 16 8 0 24 6.464 2270.149 48.2 14.9 22.862 6.050 0.772 0.157 0.303621 1.966595 1.155382 1.000000 + 72 1 13 11 5 48 6.489 2288.095 52.0 31.9 9.031 6.072 0.778 0.157 0.306022 1.951170 1.120867 1.000000 + 73 1 15 9 3 48 6.489 2288.095 52.0 31.9 9.032 6.072 0.778 0.157 0.306021 1.951170 1.120867 1.000000 74 1 17 5 1 48 6.489 2288.095 52.0 31.9 9.032 6.072 0.778 0.157 0.306021 1.951170 1.120867 1.000000 - 75 1 14 10 4 48 6.505 2299.069 109.3 125.1 25.952 6.085 0.782 0.158 0.307489 1.941857 1.100419 1.000000 + 75 1 14 10 4 48 6.505 2299.069 109.3 125.2 25.954 6.086 0.782 0.158 0.307489 1.941857 1.100419 1.000000 76 1 12 10 8 48 6.526 2313.950 0.0 0.0 0.000 6.104 0.787 0.158 0.309479 1.929369 1.073460 1.000000 77 1 16 6 4 48 6.526 2313.950 0.0 0.0 0.000 6.104 0.787 0.158 0.309479 1.929369 1.073460 1.000000 78 1 15 9 1 48 6.532 2317.716 58.7 65.7 17.047 6.109 0.788 0.158 0.309983 1.926234 1.066774 1.000000 - 79 1 17 3 3 24 6.532 2317.716 29.3 32.8 8.523 6.109 0.788 0.158 0.309983 1.926234 1.066774 1.000000 - 80 1 12 12 4 24 6.548 2329.124 61.8 111.9 24.252 6.123 0.792 0.158 0.311509 1.916800 1.046848 1.000000 + 79 1 17 3 3 24 6.532 2317.716 29.3 32.9 8.523 6.109 0.788 0.158 0.309983 1.926234 1.066774 1.000000 + 80 1 12 12 4 24 6.548 2329.124 61.8 112.0 24.253 6.123 0.792 0.158 0.311509 1.916799 1.046848 1.000000 81 1 10 10 10 8 6.570 2344.600 0.0 0.0 0.000 6.142 0.797 0.159 0.313579 1.904147 1.020584 1.000000 82 1 14 10 2 48 6.570 2344.600 0.0 0.0 0.000 6.142 0.797 0.159 0.313579 1.904147 1.020584 1.000000 83 1 13 9 7 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014072 1.000000 - 84 1 13 11 3 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014073 1.000000 - 85 1 15 7 5 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014073 1.000000 - 86 1 17 3 1 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014073 1.000000 - 87 1 14 8 6 48 6.593 2360.388 139.2 243.6 12.326 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 - 88 1 14 10 0 24 6.593 2360.388 69.6 121.8 6.163 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 - 89 1 16 6 2 48 6.593 2360.388 139.2 243.6 12.326 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 + 84 1 17 3 1 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014072 1.000000 + 85 1 13 11 3 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014072 1.000000 + 86 1 15 7 5 48 6.576 2348.517 66.7 89.1 7.299 6.147 0.799 0.159 0.314103 1.900971 1.014072 1.000000 + 87 1 14 8 6 48 6.593 2360.389 139.3 243.6 12.327 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 + 88 1 14 10 0 24 6.593 2360.389 69.6 121.8 6.163 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 + 89 1 16 6 2 48 6.593 2360.389 139.3 243.6 12.327 6.162 0.803 0.159 0.315690 1.891410 0.994668 1.000000 90 1 12 12 2 24 6.616 2376.501 0.0 0.0 0.000 6.182 0.808 0.160 0.317845 1.878587 0.969100 1.000000 - 91 1 11 11 7 24 6.622 2380.580 37.6 76.1 7.068 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 - 92 1 13 11 1 48 6.622 2380.580 75.2 152.3 14.136 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 - 93 1 17 1 1 24 6.622 2380.580 37.6 76.1 7.068 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 - 94 1 12 12 0 12 6.640 2392.947 39.5 77.6 9.594 6.203 0.814 0.160 0.320045 1.865676 0.943880 1.000000 - 95 1 16 4 4 24 6.640 2392.947 79.0 155.2 19.188 6.203 0.814 0.160 0.320045 1.865676 0.943880 1.000000 - 96 1 11 9 9 24 6.670 2413.994 42.9 67.5 9.585 6.230 0.821 0.161 0.322860 1.849410 0.912843 1.000000 - 97 1 15 7 3 48 6.670 2413.994 85.8 135.0 19.171 6.230 0.821 0.161 0.322860 1.849410 0.912843 1.000000 - 98 1 12 10 6 48 6.689 2426.891 178.8 324.0 29.844 6.246 0.825 0.162 0.324585 1.839581 0.894483 1.000000 + 91 1 17 1 1 24 6.622 2380.580 37.6 76.1 7.068 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 + 92 1 11 11 7 24 6.622 2380.580 37.6 76.1 7.068 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 + 93 1 13 11 1 48 6.622 2380.580 75.2 152.3 14.136 6.187 0.810 0.160 0.318391 1.875368 0.962762 1.000000 + 94 1 12 12 0 12 6.640 2392.947 39.5 77.6 9.595 6.203 0.814 0.160 0.320045 1.865676 0.943879 1.000000 + 95 1 16 4 4 24 6.640 2392.947 79.0 155.2 19.189 6.203 0.814 0.160 0.320045 1.865676 0.943879 1.000000 + 96 1 11 9 9 24 6.670 2413.993 42.9 67.5 9.586 6.230 0.821 0.161 0.322860 1.849410 0.912844 1.000000 + 97 1 15 7 3 48 6.670 2413.994 85.8 135.0 19.171 6.230 0.821 0.161 0.322860 1.849409 0.912843 1.000000 + 98 1 12 10 6 48 6.689 2426.891 178.8 324.1 29.845 6.246 0.825 0.162 0.324585 1.839581 0.894483 1.000000 99 1 14 8 4 48 6.715 2444.414 0.0 0.0 0.000 6.268 0.831 0.162 0.326928 1.826394 0.870306 1.000000 100 1 16 4 2 48 6.715 2444.414 0.0 0.0 0.000 6.268 0.831 0.162 0.326928 1.826394 0.870306 1.000000 - 101 1 13 9 5 48 6.721 2448.855 97.5 128.5 12.548 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 - 102 1 15 5 5 24 6.721 2448.854 48.8 64.3 6.274 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 - 103 1 15 7 1 48 6.721 2448.854 97.5 128.5 12.548 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 - 104 1 12 8 8 24 6.741 2462.322 101.9 175.4 15.506 6.291 0.838 0.163 0.329324 1.813111 0.846477 1.000000 - 105 1 16 4 0 24 6.741 2462.322 101.9 175.4 15.506 6.291 0.838 0.163 0.329324 1.813111 0.846477 1.000000 - 106 1 14 6 6 24 6.768 2480.630 0.0 0.0 0.000 6.315 0.844 0.163 0.331772 1.799730 0.822996 1.000000 - 107 1 11 11 5 24 6.774 2485.271 55.4 87.7 13.756 6.321 0.845 0.163 0.332393 1.796369 0.817180 1.000000 - 108 1 13 7 7 24 6.774 2485.271 55.4 87.7 13.756 6.321 0.845 0.163 0.332393 1.796369 0.817180 1.000000 + 101 1 13 9 5 48 6.721 2448.854 97.6 128.5 12.548 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 + 102 1 15 7 1 48 6.721 2448.854 97.6 128.5 12.548 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 + 103 1 15 5 5 24 6.721 2448.855 48.8 64.3 6.274 6.274 0.833 0.162 0.327522 1.823082 0.864316 1.000000 + 104 1 12 8 8 24 6.741 2462.323 101.9 175.4 15.507 6.291 0.837 0.163 0.329324 1.813111 0.846477 1.000000 + 105 1 16 4 0 24 6.741 2462.323 101.9 175.4 15.507 6.291 0.837 0.163 0.329324 1.813111 0.846477 1.000000 + 106 1 14 6 6 24 6.768 2480.629 0.0 0.0 0.000 6.315 0.844 0.163 0.331772 1.799730 0.822996 1.000000 + 107 1 11 11 5 24 6.775 2485.271 55.4 87.7 13.756 6.321 0.845 0.163 0.332393 1.796369 0.817180 1.000000 + 108 1 13 7 7 24 6.775 2485.271 55.4 87.7 13.756 6.321 0.845 0.163 0.332393 1.796369 0.817180 1.000000 109 1 10 10 8 24 6.795 2499.352 116.7 155.1 9.016 6.339 0.850 0.164 0.334276 1.786248 0.799863 1.000000 - 110 1 14 8 2 48 6.795 2499.352 233.4 310.1 18.032 6.339 0.850 0.164 0.334276 1.786248 0.799863 1.000000 + 110 1 14 8 2 48 6.795 2499.352 233.4 310.2 18.033 6.339 0.850 0.164 0.334276 1.786248 0.799863 1.000000 111 1 16 2 2 24 6.795 2499.352 116.7 155.1 9.016 6.339 0.850 0.164 0.334276 1.786248 0.799863 1.000000 112 1 12 10 4 48 6.824 2518.504 0.0 0.0 0.000 6.364 0.857 0.164 0.336838 1.772665 0.777078 1.000000 - 113 1 15 5 3 48 6.831 2523.361 126.6 182.7 16.515 6.370 0.858 0.164 0.337487 1.769253 0.771436 1.000000 - 114 1 13 9 3 48 6.831 2523.361 126.6 182.7 16.515 6.370 0.858 0.164 0.337487 1.769252 0.771436 1.000000 - 115 1 16 0 0 6 6.853 2538.104 33.2 77.9 22.444 6.389 0.863 0.165 0.339459 1.758976 0.754640 1.000000 + 113 1 13 9 3 48 6.831 2523.361 126.6 182.7 16.516 6.370 0.858 0.164 0.337487 1.769252 0.771436 1.000000 + 114 1 15 5 3 48 6.831 2523.362 126.6 182.7 16.516 6.370 0.858 0.164 0.337487 1.769252 0.771435 1.000000 + 115 1 16 0 0 6 6.853 2538.104 33.2 78.0 22.445 6.389 0.863 0.165 0.339459 1.758976 0.754640 1.000000 116 1 11 9 7 48 6.890 2563.259 144.7 162.5 10.465 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 117 1 11 11 3 24 6.890 2563.259 72.3 81.3 5.232 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 - 118 1 13 9 1 48 6.890 2563.259 144.7 162.5 10.464 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 - 119 1 15 5 1 48 6.890 2563.259 144.7 162.5 10.464 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 - 120 1 14 6 4 48 6.913 2578.716 304.6 417.6 18.985 6.442 0.877 0.166 0.344891 1.731274 0.710809 1.000000 + 118 1 13 9 1 48 6.890 2563.259 144.7 162.5 10.465 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 + 119 1 15 5 1 48 6.890 2563.259 144.7 162.5 10.465 6.422 0.872 0.165 0.342823 1.741714 0.727083 1.000000 + 120 1 12 10 2 48 6.913 2578.716 304.7 417.6 18.985 6.442 0.877 0.166 0.344891 1.731274 0.710809 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 121 1 12 10 2 48 6.913 2578.716 304.6 417.6 18.985 6.442 0.877 0.166 0.344891 1.731274 0.710809 1.000000 + 121 1 14 6 4 48 6.913 2578.716 304.7 417.6 18.985 6.442 0.877 0.166 0.344891 1.731274 0.710809 1.000000 122 1 12 8 6 48 6.945 2599.767 0.0 0.0 0.000 6.470 0.884 0.166 0.347706 1.717255 0.689415 1.000000 - 123 1 11 11 1 24 6.953 2605.111 82.8 98.6 9.326 6.477 0.886 0.167 0.348421 1.713733 0.684121 1.000000 - 124 1 15 3 3 24 6.953 2605.111 82.8 98.6 9.326 6.477 0.886 0.167 0.348421 1.713733 0.684121 1.000000 - 125 1 9 9 9 8 6.953 2605.111 27.6 32.9 3.109 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 - 126 1 13 7 5 48 6.953 2605.111 165.5 197.2 18.653 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 + 123 1 9 9 9 8 6.953 2605.111 27.6 32.9 3.109 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 + 124 1 11 11 1 24 6.953 2605.111 82.8 98.6 9.327 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 + 125 1 13 7 5 48 6.953 2605.111 165.6 197.2 18.654 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 + 126 1 15 3 3 24 6.953 2605.111 82.8 98.6 9.327 6.477 0.886 0.167 0.348421 1.713732 0.684121 1.000000 127 1 10 10 6 24 7.011 2643.463 0.0 0.0 0.000 6.528 0.899 0.168 0.353550 1.688869 0.647672 1.000000 - 128 1 14 6 2 48 7.011 2643.463 0.0 0.0 0.000 6.528 0.899 0.168 0.353550 1.688869 0.647672 1.000000 - 129 1 15 3 1 48 7.019 2649.082 190.3 65.1 34.103 6.535 0.901 0.168 0.354302 1.685287 0.642551 1.000000 - 130 1 14 6 0 24 7.045 2666.155 199.8 190.4 33.020 6.558 0.907 0.168 0.356585 1.674495 0.627321 1.000000 + 128 1 14 6 2 48 7.011 2643.463 0.0 0.0 0.000 6.528 0.899 0.168 0.353550 1.688868 0.647672 1.000000 + 129 1 15 3 1 48 7.019 2649.082 190.4 65.2 34.104 6.535 0.901 0.168 0.354302 1.685287 0.642551 1.000000 + 130 1 14 6 0 24 7.045 2666.155 199.8 190.5 33.022 6.558 0.907 0.168 0.356585 1.674495 0.627321 1.000000 131 1 10 8 8 24 7.080 2689.440 0.0 0.0 0.000 6.589 0.915 0.169 0.359699 1.659997 0.607319 1.000000 132 1 14 4 4 24 7.080 2689.440 0.0 0.0 0.000 6.589 0.915 0.169 0.359699 1.659997 0.607319 1.000000 - 133 1 11 9 5 48 7.089 2695.357 218.5 234.2 15.393 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 - 134 1 13 7 3 48 7.089 2695.357 218.5 234.2 15.393 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 - 135 1 15 1 1 24 7.089 2695.357 109.3 117.1 7.696 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 - 136 1 12 8 4 48 7.117 2713.347 461.5 740.6 37.495 6.621 0.923 0.169 0.362897 1.645371 0.587664 1.000000 - 137 1 11 7 7 24 7.164 2744.146 126.2 175.3 9.193 6.662 0.933 0.170 0.367016 1.626904 0.563586 1.000000 - 138 1 13 5 5 24 7.164 2744.146 126.2 175.3 9.193 6.662 0.933 0.170 0.367016 1.626904 0.563586 1.000000 - 139 1 13 7 1 48 7.164 2744.146 252.5 350.6 18.387 6.662 0.933 0.170 0.367016 1.626904 0.563586 1.000000 + 133 1 11 9 5 48 7.089 2695.358 218.5 234.2 15.393 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 + 134 1 13 7 3 48 7.089 2695.358 218.5 234.2 15.393 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 + 135 1 15 1 1 24 7.089 2695.358 109.3 117.1 7.697 6.597 0.917 0.169 0.360491 1.656353 0.602373 1.000000 + 136 1 12 8 4 48 7.117 2713.347 461.6 740.7 37.497 6.621 0.923 0.169 0.362897 1.645371 0.587664 1.000000 + 137 1 13 5 5 24 7.164 2744.146 126.3 175.3 9.193 6.663 0.933 0.170 0.367016 1.626904 0.563586 1.000000 + 138 1 11 7 7 24 7.164 2744.146 126.3 175.3 9.193 6.663 0.933 0.170 0.367016 1.626904 0.563586 1.000000 + 139 1 13 7 1 48 7.164 2744.146 252.5 350.6 18.387 6.663 0.933 0.170 0.367016 1.626904 0.563586 1.000000 140 1 10 10 4 24 7.193 2763.137 266.4 381.9 11.127 6.688 0.940 0.171 0.369556 1.615723 0.549399 1.000000 - 141 1 12 6 6 24 7.193 2763.137 266.4 381.9 11.127 6.688 0.940 0.171 0.369556 1.615723 0.549399 1.000000 - 142 1 14 4 2 48 7.193 2763.137 532.8 763.8 22.253 6.688 0.940 0.171 0.369556 1.615723 0.549399 1.000000 + 141 1 14 4 2 48 7.193 2763.137 532.8 763.9 22.255 6.688 0.940 0.171 0.369556 1.615723 0.549399 1.000000 + 142 1 12 6 6 24 7.193 2763.137 266.4 381.9 11.128 6.688 0.940 0.171 0.369556 1.615722 0.549399 1.000000 143 1 12 8 2 48 7.233 2789.083 0.0 0.0 0.000 6.723 0.949 0.171 0.373026 1.600692 0.530788 1.000000 - 144 1 9 9 7 24 7.243 2795.684 145.7 232.0 12.730 6.732 0.951 0.171 0.373909 1.596913 0.526190 1.000000 - 145 1 11 9 3 48 7.243 2795.684 291.4 463.9 25.461 6.732 0.951 0.171 0.373909 1.596913 0.526190 1.000000 - 146 1 12 8 0 24 7.274 2815.773 308.0 501.6 36.778 6.760 0.958 0.172 0.376596 1.585519 0.512525 1.000000 + 144 1 9 9 7 24 7.243 2795.684 145.7 232.0 12.731 6.732 0.951 0.171 0.373909 1.596913 0.526190 1.000000 + 145 1 11 9 3 48 7.243 2795.684 291.4 464.0 25.461 6.732 0.951 0.171 0.373909 1.596913 0.526190 1.000000 + 146 1 12 8 0 24 7.274 2815.773 308.0 501.7 36.780 6.760 0.958 0.172 0.376596 1.585519 0.512525 1.000000 147 1 10 10 2 24 7.317 2843.245 0.0 0.0 0.000 6.797 0.967 0.172 0.380270 1.570200 0.494610 1.000000 148 1 14 2 2 24 7.317 2843.245 0.0 0.0 0.000 6.797 0.967 0.172 0.380270 1.570200 0.494610 1.000000 - 149 1 11 9 1 48 7.328 2850.239 338.3 394.5 20.437 6.807 0.969 0.173 0.381205 1.566347 0.490186 1.000000 - 150 1 13 5 3 48 7.328 2850.239 338.3 394.6 20.437 6.807 0.969 0.173 0.381205 1.566347 0.490186 1.000000 - 151 1 10 8 6 48 7.361 2871.536 714.9 906.8 27.030 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 - 152 1 10 10 0 12 7.361 2871.536 178.7 226.7 6.757 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 - 153 1 14 2 0 24 7.361 2871.536 357.5 453.4 13.515 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 - 154 1 12 6 4 48 7.406 2900.690 0.0 0.0 0.000 6.876 0.987 0.174 0.387953 1.539104 0.459824 1.000000 - 155 1 11 7 5 48 7.418 2908.118 393.7 414.9 22.170 6.887 0.989 0.174 0.388946 1.535173 0.455573 1.000000 - 156 1 13 5 1 48 7.418 2908.118 393.7 414.9 22.170 6.887 0.989 0.174 0.388946 1.535173 0.455573 1.000000 - 157 1 8 8 8 8 7.454 2930.750 138.9 160.1 33.340 6.918 0.997 0.174 0.391973 1.523318 0.442952 1.000000 - 158 1 9 9 5 24 7.515 2969.672 229.9 80.8 20.296 6.972 1.010 0.175 0.397179 1.503352 0.422352 1.000000 - 159 1 13 3 3 24 7.515 2969.672 229.9 80.8 20.296 6.972 1.010 0.175 0.397179 1.503352 0.422352 1.000000 - 160 1 12 6 2 48 7.553 2993.784 975.7 825.0 46.678 7.006 1.018 0.176 0.400404 1.491244 0.410253 1.000000 - 161 1 10 8 4 48 7.606 3026.865 0.0 0.0 0.000 7.052 1.030 0.176 0.404828 1.474946 0.394425 1.000000 - 162 1 9 7 7 24 7.619 3035.308 269.2 240.6 10.042 7.064 1.032 0.177 0.405958 1.470843 0.390522 1.000000 - 163 1 11 7 3 48 7.619 3035.308 538.4 481.1 20.085 7.064 1.032 0.177 0.405958 1.470843 0.390522 1.000000 + 149 1 11 9 1 48 7.328 2850.240 338.3 394.6 20.437 6.807 0.969 0.173 0.381206 1.566347 0.490186 1.000000 + 150 1 13 5 3 48 7.328 2850.240 338.3 394.6 20.437 6.807 0.969 0.173 0.381206 1.566347 0.490186 1.000000 + 151 1 10 10 0 12 7.361 2871.536 178.7 226.7 6.758 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 + 152 1 14 2 0 24 7.361 2871.536 357.5 453.4 13.515 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 + 153 1 10 8 6 48 7.361 2871.536 715.0 906.8 27.031 6.836 0.977 0.173 0.384054 1.554730 0.477043 1.000000 + 154 1 12 6 4 48 7.407 2900.690 0.0 0.0 0.000 6.877 0.987 0.174 0.387953 1.539104 0.459823 1.000000 + 155 1 11 7 5 48 7.418 2908.118 393.8 414.9 22.171 6.887 0.989 0.174 0.388947 1.535173 0.455573 1.000000 + 156 1 13 5 1 48 7.418 2908.118 393.8 414.9 22.171 6.887 0.989 0.174 0.388947 1.535173 0.455573 1.000000 + 157 1 8 8 8 8 7.454 2930.750 138.9 160.2 33.341 6.918 0.997 0.174 0.391973 1.523318 0.442952 1.000000 + 158 1 9 9 5 24 7.515 2969.672 229.9 80.8 20.297 6.972 1.010 0.175 0.397179 1.503352 0.422352 1.000000 + 159 1 13 3 3 24 7.515 2969.672 229.9 80.8 20.297 6.972 1.010 0.175 0.397179 1.503352 0.422352 1.000000 + 160 1 12 6 2 48 7.553 2993.784 975.8 825.1 46.680 7.006 1.018 0.176 0.400404 1.491244 0.410253 1.000000 + 161 1 10 8 4 48 7.606 3026.865 0.0 0.0 0.000 7.052 1.029 0.176 0.404828 1.474946 0.394425 1.000000 + 162 1 9 7 7 24 7.619 3035.309 269.2 240.6 10.043 7.064 1.032 0.177 0.405958 1.470843 0.390522 1.000000 + 163 1 11 7 3 48 7.619 3035.309 538.4 481.2 20.085 7.064 1.032 0.177 0.405958 1.470843 0.390522 1.000000 164 1 13 3 1 48 7.619 3035.309 538.4 481.2 20.085 7.064 1.032 0.177 0.405958 1.470843 0.390522 1.000000 - 165 1 12 4 4 24 7.660 3061.068 571.6 625.5 42.568 7.101 1.041 0.177 0.409403 1.458466 0.378945 1.000000 - 166 1 10 6 6 24 7.717 3096.457 0.0 0.0 0.000 7.151 1.053 0.178 0.414136 1.441797 0.363812 1.000000 - 167 1 9 9 3 24 7.731 3105.499 316.6 317.4 10.689 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 + 165 1 12 4 4 24 7.660 3061.068 571.6 625.6 42.570 7.101 1.041 0.177 0.409403 1.458466 0.378945 1.000000 + 166 1 10 6 6 24 7.717 3096.458 0.0 0.0 0.000 7.151 1.053 0.178 0.414136 1.441797 0.363812 1.000000 + 167 1 9 9 3 24 7.731 3105.498 316.6 317.4 10.689 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 168 1 11 5 5 24 7.731 3105.498 316.6 317.4 10.689 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 - 169 1 11 7 1 48 7.731 3105.498 633.2 634.7 21.377 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 - 170 1 13 1 1 24 7.731 3105.499 316.6 317.4 10.689 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 - 171 1 10 8 2 48 7.776 3133.103 1348.5 1493.4 53.715 7.203 1.066 0.179 0.419037 1.424933 0.349028 1.000000 - 172 1 8 8 6 24 7.837 3171.081 0.0 0.0 0.000 7.257 1.079 0.179 0.424117 1.407868 0.334592 1.000000 + 169 1 11 7 1 48 7.731 3105.498 633.3 634.8 21.378 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 + 170 1 13 1 1 24 7.731 3105.498 316.6 317.4 10.689 7.164 1.056 0.178 0.415345 1.437600 0.360084 1.000000 + 171 1 10 8 2 48 7.776 3133.103 1348.6 1493.6 53.717 7.203 1.066 0.179 0.419037 1.424933 0.349028 1.000000 + 172 1 8 8 6 24 7.837 3171.082 0.0 0.0 0.000 7.257 1.079 0.179 0.424117 1.407868 0.334592 1.000000 173 1 12 4 2 48 7.837 3171.082 0.0 0.0 0.000 7.257 1.079 0.179 0.424117 1.407868 0.334592 1.000000 - 174 1 9 9 1 24 7.853 3180.794 374.1 211.5 42.648 7.271 1.082 0.179 0.425416 1.403569 0.331037 1.000000 - 175 1 12 4 0 24 7.901 3210.475 797.7 741.1 49.901 7.314 1.092 0.180 0.429385 1.390593 0.320503 1.000000 - 176 1 9 7 5 48 7.984 3261.846 888.3 944.7 28.644 7.388 1.109 0.181 0.436256 1.368692 0.303381 1.000000 - 177 1 11 5 3 48 7.984 3261.846 888.3 944.7 28.644 7.388 1.109 0.181 0.436256 1.368692 0.303381 1.000000 - 178 1 10 6 4 48 8.037 3293.878 1899.3 2069.3 43.640 7.434 1.120 0.181 0.440540 1.355382 0.293370 1.000000 - 179 1 12 2 2 24 8.037 3293.878 949.6 1034.7 21.820 7.434 1.120 0.181 0.440540 1.355382 0.293370 1.000000 + 174 1 9 9 1 24 7.853 3180.794 374.2 211.6 42.649 7.271 1.082 0.179 0.425416 1.403569 0.331037 1.000000 + 175 1 12 4 0 24 7.901 3210.476 797.8 741.2 49.902 7.314 1.092 0.180 0.429385 1.390593 0.320503 1.000000 + 176 1 9 7 5 48 7.984 3261.846 888.3 944.8 28.645 7.388 1.109 0.181 0.436256 1.368692 0.303382 1.000000 + 177 1 11 5 3 48 7.984 3261.846 888.3 944.8 28.645 7.388 1.109 0.181 0.436256 1.368692 0.303382 1.000000 + 178 1 12 2 2 24 8.037 3293.878 949.7 1034.7 21.821 7.434 1.120 0.181 0.440540 1.355382 0.293370 1.000000 + 179 1 10 6 4 48 8.037 3293.878 1899.4 2069.5 43.642 7.434 1.120 0.181 0.440540 1.355382 0.293370 1.000000 180 1 7 7 7 8 8.128 3349.428 176.9 171.8 7.779 7.515 1.139 0.182 0.447970 1.332903 0.277118 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 181 1 11 5 1 48 8.128 3349.428 1061.3 1030.9 46.675 7.515 1.139 0.182 0.447970 1.332903 0.277118 1.000000 - 182 1 8 8 4 24 8.185 3384.138 1135.8 1095.1 46.218 7.566 1.151 0.183 0.452612 1.319232 0.267627 1.000000 - 183 1 12 0 0 6 8.185 3384.138 283.9 273.8 11.555 7.566 1.151 0.183 0.452612 1.319232 0.267627 1.000000 - 184 1 10 6 2 48 8.264 3432.143 0.0 0.0 0.000 7.636 1.167 0.184 0.459032 1.300780 0.255278 1.000000 - 185 1 11 3 3 24 8.285 3444.466 637.0 613.6 20.708 7.655 1.172 0.184 0.460680 1.296126 0.252245 1.000000 - 186 1 9 7 3 48 8.285 3444.466 1274.1 1227.1 41.415 7.655 1.172 0.184 0.460680 1.296126 0.252245 1.000000 - 187 1 8 6 6 24 8.348 3482.249 1366.5 1383.2 33.473 7.710 1.184 0.185 0.465734 1.282063 0.243277 1.000000 - 188 1 10 6 0 24 8.348 3482.249 1366.5 1383.2 33.473 7.710 1.184 0.185 0.465734 1.282063 0.243277 1.000000 + 181 1 11 5 1 48 8.128 3349.428 1061.3 1031.0 46.676 7.515 1.139 0.182 0.447970 1.332903 0.277118 1.000000 + 182 1 8 8 4 24 8.185 3384.138 1135.8 1095.2 46.220 7.566 1.151 0.183 0.452612 1.319232 0.267627 1.000000 + 183 1 12 0 0 6 8.185 3384.138 284.0 273.8 11.555 7.566 1.151 0.183 0.452612 1.319232 0.267627 1.000000 + 184 1 10 6 2 48 8.264 3432.143 0.0 0.0 0.000 7.637 1.167 0.184 0.459032 1.300780 0.255278 1.000000 + 185 1 9 7 3 48 8.285 3444.467 1274.1 1227.2 41.416 7.655 1.172 0.184 0.460680 1.296126 0.252245 1.000000 + 186 1 11 3 3 24 8.285 3444.467 637.1 613.6 20.708 7.655 1.172 0.184 0.460680 1.296126 0.252245 1.000000 + 187 1 8 6 6 24 8.348 3482.250 1366.6 1383.3 33.474 7.711 1.184 0.185 0.465734 1.282063 0.243277 1.000000 + 188 1 10 6 0 24 8.348 3482.250 1366.6 1383.3 33.474 7.711 1.184 0.185 0.465734 1.282063 0.243277 1.000000 189 1 8 8 2 24 8.435 3534.617 0.0 0.0 0.000 7.788 1.202 0.185 0.472738 1.263068 0.231623 1.000000 190 1 10 4 4 24 8.435 3534.617 0.0 0.0 0.000 7.788 1.202 0.185 0.472738 1.263068 0.231623 1.000000 191 1 9 5 5 24 8.457 3548.082 770.0 707.1 15.139 7.808 1.207 0.186 0.474539 1.258275 0.228764 1.000000 - 192 1 9 7 1 48 8.457 3548.082 1540.0 1414.2 30.277 7.808 1.207 0.186 0.474539 1.258275 0.228764 1.000000 - 193 1 11 3 1 48 8.457 3548.082 1540.0 1414.2 30.277 7.808 1.207 0.186 0.474539 1.258275 0.228764 1.000000 - 194 1 8 8 0 12 8.527 3589.421 828.3 519.2 54.655 7.870 1.221 0.186 0.480067 1.243784 0.220318 1.000000 - 195 1 7 7 5 24 8.648 3661.649 937.3 617.7 32.843 7.978 1.245 0.187 0.489728 1.219249 0.206675 1.000000 - 196 1 11 1 1 24 8.648 3661.649 937.3 617.7 32.843 7.978 1.245 0.187 0.489728 1.219249 0.206675 1.000000 - 197 1 10 4 2 48 8.725 3707.137 4045.3 3778.6 81.573 8.047 1.261 0.188 0.495811 1.204288 0.198750 1.000000 - 198 1 8 6 4 48 8.833 3770.512 0.0 0.0 0.000 8.143 1.283 0.189 0.504287 1.184047 0.188488 1.000000 - 199 1 9 5 3 48 8.861 3786.870 2302.6 1710.5 83.882 8.167 1.288 0.189 0.506475 1.178932 0.185977 1.000000 - 200 1 10 2 2 24 9.067 3907.666 0.0 0.0 0.000 8.352 1.329 0.190 0.522631 1.142488 0.169007 1.000000 - 201 1 6 6 6 8 9.067 3907.666 0.0 0.0 0.000 8.352 1.329 0.190 0.522631 1.142488 0.169007 1.000000 - 202 1 7 7 3 24 9.099 3925.884 1428.1 1355.7 30.020 8.380 1.335 0.191 0.525068 1.137187 0.166670 1.000000 - 203 1 9 5 1 48 9.099 3925.884 2856.1 2711.4 60.040 8.380 1.335 0.191 0.525068 1.137187 0.166670 1.000000 - 204 1 8 6 2 48 9.195 3982.105 6209.0 6513.8 70.523 8.466 1.354 0.191 0.532587 1.121132 0.159789 1.000000 - 205 1 10 2 0 24 9.195 3982.105 3104.5 3256.9 35.261 8.466 1.354 0.191 0.532587 1.121132 0.159789 1.000000 - 206 1 7 5 5 24 9.367 4081.424 1790.9 1743.6 30.921 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 - 207 1 7 7 1 24 9.367 4081.424 1790.9 1743.6 30.921 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 - 208 1 9 3 3 24 9.367 4081.424 1790.9 1743.6 30.921 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 - 209 1 8 4 4 24 9.477 4144.706 3912.3 3890.9 89.294 8.718 1.410 0.193 0.554334 1.077148 0.142396 1.000000 - 210 1 9 3 1 48 9.674 4257.049 4551.5 4060.8 95.910 8.894 1.448 0.194 0.569359 1.048723 0.132231 1.000000 - 211 1 6 6 4 24 9.800 4329.004 4998.2 4498.0 96.597 9.007 1.472 0.195 0.578983 1.031291 0.126394 1.000000 + 192 1 9 7 1 48 8.457 3548.083 1540.0 1414.3 30.278 7.808 1.207 0.186 0.474539 1.258275 0.228764 1.000000 + 193 1 11 3 1 48 8.457 3548.083 1540.0 1414.3 30.278 7.808 1.207 0.186 0.474539 1.258275 0.228764 1.000000 + 194 1 8 8 0 12 8.527 3589.421 828.3 519.3 54.657 7.870 1.221 0.186 0.480067 1.243784 0.220318 1.000000 + 195 1 7 7 5 24 8.648 3661.650 937.3 617.8 32.844 7.978 1.245 0.187 0.489728 1.219249 0.206675 1.000000 + 196 1 11 1 1 24 8.648 3661.650 937.3 617.8 32.844 7.978 1.245 0.187 0.489728 1.219249 0.206675 1.000000 + 197 1 10 4 2 48 8.725 3707.137 4045.5 3778.9 81.576 8.047 1.261 0.188 0.495811 1.204288 0.198750 1.000000 + 198 1 8 6 4 48 8.833 3770.512 0.0 0.0 0.000 8.143 1.282 0.189 0.504287 1.184047 0.188488 1.000000 + 199 1 9 5 3 48 8.861 3786.870 2302.7 1710.7 83.884 8.168 1.288 0.189 0.506475 1.178932 0.185977 1.000000 + 200 1 6 6 6 8 9.067 3907.666 0.0 0.0 0.000 8.352 1.329 0.190 0.522631 1.142488 0.169007 1.000000 + 201 1 10 2 2 24 9.067 3907.666 0.0 0.0 0.000 8.352 1.329 0.190 0.522631 1.142488 0.169007 1.000000 + 202 1 7 7 3 24 9.099 3925.884 1428.1 1355.8 30.021 8.380 1.335 0.191 0.525068 1.137187 0.166670 1.000000 + 203 1 9 5 1 48 9.099 3925.884 2856.2 2711.6 60.041 8.380 1.335 0.191 0.525068 1.137187 0.166670 1.000000 + 204 1 8 6 2 48 9.195 3982.105 6209.2 6514.1 70.525 8.466 1.354 0.191 0.532587 1.121132 0.159789 1.000000 + 205 1 10 2 0 24 9.195 3982.105 3104.6 3257.0 35.262 8.466 1.354 0.191 0.532587 1.121132 0.159789 1.000000 + 206 1 7 5 5 24 9.367 4081.424 1791.0 1743.7 30.922 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 + 207 1 7 7 1 24 9.367 4081.424 1791.0 1743.7 30.922 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 + 208 1 9 3 3 24 9.367 4081.424 1791.0 1743.7 30.922 8.620 1.388 0.192 0.545870 1.093849 0.148755 1.000000 + 209 1 8 4 4 24 9.477 4144.706 3912.4 3891.1 89.297 8.718 1.410 0.193 0.554334 1.077148 0.142396 1.000000 + 210 1 9 3 1 48 9.674 4257.049 4551.6 4061.1 95.913 8.894 1.448 0.194 0.569359 1.048723 0.132231 1.000000 + 211 1 6 6 4 24 9.800 4329.004 4998.3 4498.2 96.600 9.007 1.472 0.195 0.578983 1.031291 0.126394 1.000000 212 1 8 4 2 48 9.980 4430.877 0.0 0.0 0.000 9.168 1.507 0.196 0.592608 1.007580 0.118915 1.000000 - 213 1 7 5 3 48 10.027 4457.489 5871.9 5710.3 78.190 9.210 1.516 0.196 0.596167 1.001565 0.117099 1.000000 - 214 1 9 1 1 24 10.027 4457.489 2935.9 2855.2 39.095 9.210 1.516 0.196 0.596167 1.001565 0.117099 1.000000 - 215 1 8 4 0 24 10.174 4540.298 6492.1 6080.8 105.846 9.342 1.544 0.197 0.607243 0.983297 0.111783 1.000000 - 216 1 6 6 2 24 10.384 4658.247 0.0 0.0 0.000 9.530 1.584 0.198 0.623018 0.958400 0.105000 1.000000 - 217 1 5 5 5 8 10.439 4689.199 1287.3 1187.6 17.226 9.580 1.595 0.198 0.627157 0.952074 0.103358 1.000000 - 218 1 7 5 1 48 10.439 4689.199 7724.1 7125.4 103.354 9.580 1.595 0.198 0.627157 0.952074 0.103358 1.000000 - 219 1 6 6 0 12 10.612 4785.894 4302.4 4228.7 43.792 9.735 1.628 0.199 0.640090 0.932838 0.098564 1.000000 - 220 1 8 2 2 24 10.612 4785.894 8604.8 8457.4 87.584 9.735 1.628 0.199 0.640090 0.932838 0.098564 1.000000 + 213 1 7 5 3 48 10.027 4457.489 5872.0 5710.5 78.192 9.210 1.516 0.196 0.596167 1.001565 0.117099 1.000000 + 214 1 9 1 1 24 10.027 4457.489 2936.0 2855.3 39.096 9.210 1.516 0.196 0.596167 1.001565 0.117099 1.000000 + 215 1 8 4 0 24 10.174 4540.298 6492.2 6081.1 105.848 9.342 1.544 0.197 0.607243 0.983297 0.111783 1.000000 + 216 1 6 6 2 24 10.384 4658.248 0.0 0.0 0.000 9.530 1.584 0.198 0.623018 0.958400 0.105000 1.000000 + 217 1 5 5 5 8 10.439 4689.199 1287.4 1187.6 17.226 9.580 1.595 0.198 0.627157 0.952074 0.103358 1.000000 + 218 1 7 5 1 48 10.439 4689.199 7724.2 7125.7 103.357 9.580 1.595 0.198 0.627157 0.952074 0.103358 1.000000 + 219 1 6 6 0 12 10.612 4785.895 4302.5 4228.8 43.793 9.735 1.628 0.199 0.640090 0.932838 0.098564 1.000000 + 220 1 8 2 2 24 10.612 4785.895 8604.9 8457.7 87.586 9.735 1.628 0.199 0.640090 0.932838 0.098564 1.000000 221 1 6 4 4 24 10.862 4924.645 0.0 0.0 0.000 9.960 1.675 0.200 0.658647 0.906555 0.092477 1.000000 - 222 1 7 3 3 24 10.928 4961.259 5193.8 4382.1 116.578 10.019 1.688 0.200 0.663544 0.899865 0.091009 1.000000 - 223 1 8 0 0 6 11.136 5076.207 2922.6 3064.5 104.222 10.206 1.727 0.201 0.678918 0.879488 0.086737 1.000000 - 224 1 5 5 3 24 11.520 5286.927 7189.0 7388.2 55.155 10.551 1.798 0.202 0.707101 0.844434 0.080051 1.000000 - 225 1 7 3 1 48 11.520 5286.927 14378.1 14776.4 110.310 10.551 1.798 0.202 0.707101 0.844434 0.080051 1.000000 - 226 1 6 4 2 48 11.776 5426.693 32768.5 33819.9 177.693 10.781 1.846 0.203 0.725794 0.822686 0.076301 1.000000 - 227 1 5 5 1 24 12.254 5686.489 10325.1 10675.2 84.390 11.211 1.934 0.204 0.760540 0.785100 0.070485 1.000000 - 228 1 7 1 1 24 12.254 5686.489 10325.0 10675.2 84.390 11.211 1.934 0.204 0.760540 0.785100 0.070485 1.000000 - 229 1 4 4 4 8 12.578 5861.500 7977.3 7856.7 125.771 11.503 1.994 0.205 0.783947 0.761659 0.067256 1.000000 + 222 1 7 3 3 24 10.928 4961.259 5193.9 4382.4 116.581 10.019 1.687 0.200 0.663544 0.899865 0.091009 1.000000 + 223 1 8 0 0 6 11.136 5076.208 2922.6 3064.7 104.224 10.206 1.726 0.201 0.678918 0.879488 0.086737 1.000000 + 224 1 5 5 3 24 11.520 5286.927 7189.1 7388.4 55.156 10.551 1.798 0.202 0.707100 0.844434 0.080051 1.000000 + 225 1 7 3 1 48 11.520 5286.927 14378.2 14776.9 110.312 10.551 1.798 0.202 0.707100 0.844434 0.080051 1.000000 + 226 1 6 4 2 48 11.776 5426.694 32768.7 33820.9 177.697 10.781 1.846 0.203 0.725794 0.822686 0.076301 1.000000 + 227 1 5 5 1 24 12.254 5686.489 10325.1 10675.6 84.392 11.211 1.934 0.204 0.760540 0.785100 0.070485 1.000000 + 228 1 7 1 1 24 12.254 5686.489 10325.1 10675.5 84.392 11.211 1.934 0.204 0.760540 0.785100 0.070485 1.000000 + 229 1 4 4 4 8 12.578 5861.500 7977.3 7857.0 125.774 11.503 1.994 0.205 0.783947 0.761659 0.067256 1.000000 230 1 6 2 2 24 13.062 6122.137 0.0 0.0 0.000 11.939 2.082 0.206 0.818806 0.729233 0.063256 1.000000 - 231 1 5 3 3 24 13.194 6192.915 15591.5 16322.2 160.593 12.058 2.106 0.206 0.828272 0.720899 0.062310 1.000000 - 232 1 6 2 0 24 13.621 6420.951 36997.3 39043.6 195.636 12.443 2.184 0.207 0.858771 0.695296 0.059603 1.000000 - 233 1 4 4 2 24 14.274 6768.276 0.0 0.0 0.000 13.033 2.302 0.208 0.905224 0.659616 0.056299 1.000000 - 234 1 5 3 1 48 14.456 6864.285 50505.6 51532.2 222.352 13.196 2.335 0.209 0.918064 0.650390 0.055527 1.000000 - 235 1 4 4 0 12 15.051 7178.841 31031.4 32978.3 199.500 13.734 2.442 0.210 0.960135 0.621892 0.053342 1.000000 - 236 1 5 1 1 24 16.263 7815.333 45563.3 46006.3 188.799 14.829 2.658 0.211 1.045262 0.571244 0.050135 1.000000 - 237 1 3 3 3 8 16.263 7815.333 15187.8 15335.4 62.933 14.829 2.658 0.211 1.045262 0.571244 0.050135 1.000000 - 238 1 4 2 2 24 17.172 8289.412 118455.2 120208.7 337.460 15.650 2.820 0.212 1.108668 0.538574 0.048472 1.000000 - 239 1 3 3 1 24 19.151 9316.494 98852.0 98619.6 352.817 17.441 3.169 0.213 1.246035 0.479200 0.046134 1.000000 - 240 1 4 0 0 6 20.773 10152.414 71599.6 70694.7 348.525 18.908 3.453 0.214 1.357836 0.439744 0.044993 1.000000 + 231 1 5 3 3 24 13.194 6192.915 15591.5 16322.7 160.597 12.058 2.106 0.206 0.828272 0.720898 0.062310 1.000000 + 232 1 6 2 0 24 13.621 6420.951 36997.3 39044.7 195.640 12.443 2.184 0.207 0.858771 0.695296 0.059603 1.000000 + 233 1 4 4 2 24 14.274 6768.277 0.0 0.0 0.000 13.033 2.302 0.208 0.905224 0.659616 0.056299 1.000000 + 234 1 5 3 1 48 14.456 6864.285 50505.4 51533.5 222.357 13.196 2.335 0.209 0.918064 0.650390 0.055527 1.000000 + 235 1 4 4 0 12 15.051 7178.842 31031.3 32979.2 199.505 13.734 2.442 0.210 0.960135 0.621892 0.053342 1.000000 + 236 1 3 3 3 8 16.263 7815.333 15187.7 15335.8 62.934 14.829 2.658 0.211 1.045262 0.571244 0.050135 1.000000 + 237 1 5 1 1 24 16.263 7815.333 45563.0 46007.5 188.803 14.829 2.658 0.211 1.045262 0.571244 0.050135 1.000000 + 238 1 4 2 2 24 17.171 8289.412 118454.3 120211.6 337.468 15.650 2.819 0.212 1.108668 0.538574 0.048472 1.000000 + 239 1 3 3 1 24 19.151 9316.495 98851.0 98622.0 352.826 17.441 3.169 0.213 1.246035 0.479200 0.046134 1.000000 + 240 1 4 0 0 6 20.772 10152.415 71598.8 70696.6 348.534 18.908 3.453 0.214 1.357836 0.439744 0.044993 1.000000 No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - 241 1 2 2 2 8 23.836 11722.999 0.0 0.0 0.000 21.682 3.987 0.216 1.567894 0.380829 0.043775 1.000000 - 242 1 3 1 1 24 24.856 12244.273 316807.9 311707.8 839.693 22.607 4.165 0.216 1.637611 0.364616 0.043525 1.000000 - 243 1 2 2 0 12 29.007 14357.683 615334.8 601778.8 1568.492 26.369 4.884 0.217 1.920269 0.310946 0.042906 1.000000 - 244 1 1 1 1 8 46.986 23445.998 1524861.5 1546089.6 7026.241 42.677 7.975 0.219 3.135787 0.190415 0.042308 1.000000 + 241 1 2 2 2 8 23.835 11722.999 0.0 0.0 0.000 21.682 3.987 0.216 1.567894 0.380829 0.043775 1.000000 + 242 1 3 1 1 24 24.856 12244.273 316803.3 311715.5 839.713 22.607 4.164 0.216 1.637611 0.364616 0.043525 1.000000 + 243 1 2 2 0 12 29.007 14357.684 615324.9 601793.4 1568.530 26.369 4.883 0.217 1.920270 0.310946 0.042906 1.000000 + 244 1 1 1 1 8 46.985 23445.998 1524832.5 1546124.2 7026.408 42.678 7.974 0.219 3.135787 0.190415 0.042308 1.000000 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.222( 0.003) Fract(%): 100.00( 0.48) + => Bragg R-factor: 2.04 Vol: 160.222( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 12.7 ATZ: 129420.289 Brindley: 1.0000 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale_ph1_pat1 0.67509878 ( +/- 0.22782083E-02 ) - -> Parameter number 2 : Bck_0_pat1 152.73688 ( +/- 0.72765821 ) - -> Parameter number 3 : Bck_1_pat1 1.4299734 ( +/- 1.2721635 ) - -> Parameter number 4 : Bck_2_pat1 37.243088 ( +/- 1.1148049 ) - -> Parameter number 5 : Cell_A_ph1_pat1 5.4313421 ( +/- 0.49224647E-04 ) - -> Parameter number 6 : Bck_3_pat1 12.114798 ( +/- 1.0251051 ) - -> Parameter number 7 : Bck_4_pat1 19.181000 ( +/- 0.99951643 ) - -> Parameter number 8 : Bck_5_pat1 3.3484297 ( +/- 0.83149868 ) - -> Parameter number 9 : Sig-1_ph1_pat1 33.041843 ( +/- 0.83644277 ) - -> Parameter number 10 : Gam-1_ph1_pat1 2.5430942 ( +/- 0.93179800E-01 ) - -> Parameter number 11 : Biso_Si_ph1 0.52449036 ( +/- 0.50356253E-02 ) - -> Parameter number 12 : Bck_6_pat1 8.7367077 ( +/- 0.57882249 ) - -> Parameter number 13 : Sig-0_ph1_pat1 3.5542634 ( +/- 0.46407843 ) - -> Parameter number 14 : Zero_pat1 -9.1877327 ( +/- 0.69082811E-01 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 127459053 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -1107,7 +1074,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -1116,7 +1083,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 7.414 seconds - 0.124 minutes + CPU Time: 0.352 seconds + 0.006 minutes - => Run finished at: Date: 06/06/2026 Time: 23:10:55.046 + => Run finished at: Date: 09/06/2026 Time: 12:42:04.228 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.pcr index 155d24b81..0e73b7152 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.pcr @@ -1,11 +1,11 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne -! Current global Chi2 (Bragg contrib.) = 8.051 +! Current global Chi2 (Bragg contrib.) = 7.991 ! Files => DAT-file: arg_si.dat, PCR-file: arg_si !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut -1 9 1 -4 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 3 12 1 1 1 2 0 0 + 2 0 1 0 1 0 4 0 0 -3 12 1 1 1 2 0 0 ! ! Bkpos Wdt Iabscor for Pattern# 1 7000.000 8.20 2 @@ -17,20 +17,20 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne 29999.00 40000.00 ! ! - 14 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -9.18773 141.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 + -9.18766 0.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 ! ! Background coefficients/codes for Pattern# 1 (Fourier cosine series, up to 18 coefficients) - 152.737 1.430 37.243 12.115 19.181 3.348 - 21.00 31.00 41.00 61.00 71.00 81.00 + 152.737 1.429 37.243 12.115 19.181 3.348 + 0.00 0.00 0.00 0.00 0.00 0.00 8.737 0.000 0.000 0.000 0.000 0.000 - 121.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0442 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0413 !------------------------------------------------------------------------------- Standard-Si ! @@ -40,21 +40,21 @@ Standard-Si ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.52449 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 - 0.00 0.00 0.00 111.00 0.00 +Si SI 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6750988 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 11.00000 0.00 0.00 0.00 0.00 0.00 + 0.6750847 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 0.0000 33.0418 3.5543 0.0000 0.0000 0.0000 0.0000 0 - 0.00 91.00 131.00 0.00 0.00 0.00 0.00 + 0.0000 33.0419 3.5544 0.0000 0.0000 0.0000 0.0000 0 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 2.5431 0.0000 0.0000 0.0000 - 0.00 101.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info + 0.0000 2.5430 0.0000 0.0000 0.0000 + 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info 5.431342 5.431342 5.431342 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 - 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ 0.000000 0.000000 0.000000 0.042210 0.597100 0.009460 0.000000 0.000000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.prf index 5446871a1..d7662801d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.prf @@ -1,6036 +1,5606 @@ - Backscattering Bank (2theta= 144.845) Si- Argonne Chi2: 2.6694 CELL: 5.43134 5.43134 5.43134 90.0000 90.0000 90.0000 SPGR: F d -3 m TEMP: 0.00 - 1 5600 1.00000 1.00000 -9.18773 7476.91016 -1.54000 1 - 430 0 2 + Backscattering Bank (2theta= 144.845) Si- Argonne CELL: 5.43134 5.43134 5.43134 90.0000 90.0000 90.0000 SPGR: F d -3 m TEMP: 0.00 + 1 5600 1.00000 1.00000 -9.18766 7476.91016 -1.54000 1 + 430 0 2 1000.09998 2000.00000 29999.00000 40000.00000 - T.O.F. Yobs Ycal Yobs-Ycal Backg Posr (hkl) K - 2000.0000 213.8 219.2 -5217.0 184.7 - 2005.0000 213.8 216.7 -5219.9 184.6 - 2010.0000 210.1 215.9 -5222.8 184.5 - 2015.0000 213.3 217.0 -5220.7 184.4 - 2020.0000 211.9 217.5 -5222.5 184.3 - 2025.0000 212.8 216.0 -5220.2 184.2 - 2030.0000 208.3 217.7 -5226.4 184.2 - 2035.0000 214.4 223.8 -5226.4 184.1 - 2040.0000 217.0 223.8 -5223.8 184.0 - 2045.0000 220.6 220.1 -5216.5 183.9 - 2050.0000 216.2 215.8 -5216.5 183.8 - 2055.0000 214.3 220.7 -5223.4 183.7 - 2060.0000 218.5 216.9 -5215.4 183.6 - 2065.0000 217.8 216.3 -5215.4 183.5 - 2070.0000 214.5 214.4 -5216.9 183.4 - 2075.0000 214.9 217.4 -5219.5 183.3 - 2080.0000 215.1 218.1 -5220.0 183.2 - 2085.0000 220.2 225.6 -5222.3 183.1 - 2090.0000 221.8 216.4 -5211.5 183.0 - 2095.0000 220.5 217.6 -5214.1 183.0 - 2100.0000 224.8 225.5 -5217.7 182.9 - 2105.0000 227.5 214.9 -5204.4 182.8 - 2110.0000 216.7 213.4 -5213.7 182.7 - 2115.0000 213.3 213.6 -5217.2 182.6 - 2120.0000 215.6 218.5 -5219.9 182.5 - 2125.0000 224.9 219.5 -5211.6 182.4 - 2130.0000 226.4 229.7 -5220.3 182.3 - 2135.0000 235.6 220.1 -5201.5 182.2 - 2140.0000 218.7 213.8 -5212.1 182.1 - 2145.0000 220.7 219.8 -5216.0 182.0 - 2150.0000 225.7 216.4 -5207.7 181.9 - 2155.0000 221.0 216.6 -5212.6 181.8 - 2160.0000 215.9 213.6 -5214.6 181.7 - 2165.0000 216.0 213.7 -5214.6 181.6 - 2170.0000 218.5 222.6 -5221.1 181.5 - 2175.0000 226.7 219.8 -5210.1 181.4 - 2180.0000 226.1 234.5 -5225.4 181.3 - 2185.0000 229.0 218.4 -5206.4 181.2 - 2190.0000 220.4 213.3 -5209.9 181.1 - 2195.0000 219.7 224.3 -5221.6 181.0 - 2200.0000 224.6 219.5 -5211.9 181.0 - 2205.0000 216.0 220.8 -5221.8 180.9 - 2210.0000 221.4 216.0 -5211.6 180.8 - 2215.0000 214.5 211.8 -5214.3 180.7 - 2220.0000 209.0 215.8 -5223.8 180.6 - 2225.0000 220.7 217.8 -5214.1 180.5 - 2230.0000 215.0 217.5 -5219.5 180.4 - 2235.0000 216.3 220.3 -5221.0 180.3 - 2240.0000 207.5 211.8 -5221.3 180.2 - 2245.0000 206.8 212.8 -5223.0 180.1 - 2250.0000 216.7 222.5 -5222.8 180.0 - 2255.0000 202.1 215.1 -5230.0 179.9 - 2260.0000 208.9 216.5 -5224.5 179.8 - 2265.0000 216.0 213.1 -5214.1 179.7 - 2270.0000 210.7 210.8 -5217.0 179.6 - 2275.0000 206.2 217.8 -5228.5 179.5 - 2280.0000 225.4 229.4 -5221.0 179.4 - 2285.0000 222.2 216.1 -5210.9 179.3 - 2290.0000 219.0 224.1 -5222.1 179.2 - 2295.0000 217.0 213.5 -5213.5 179.1 - 2300.0000 216.1 210.1 -5211.0 179.0 - 2305.0000 208.8 214.7 -5222.8 178.9 - 2310.0000 223.2 219.9 -5213.6 178.8 - 2315.0000 216.5 212.6 -5213.1 178.7 - 2320.0000 221.3 217.3 -5213.0 178.6 - 2325.0000 216.1 211.6 -5212.4 178.5 - 2330.0000 209.5 209.8 -5217.3 178.4 - 2335.0000 218.1 219.6 -5218.5 178.3 - 2340.0000 245.6 242.7 -5214.1 178.2 - 2345.0000 244.2 220.6 -5193.4 178.1 - 2350.0000 241.4 248.2 -5223.8 178.0 - 2355.0000 259.1 230.9 -5188.8 177.9 - 2360.0000 232.9 210.3 -5194.3 177.8 - 2365.0000 227.8 210.5 -5199.7 177.7 - 2370.0000 226.8 224.7 -5214.8 177.6 - 2375.0000 230.4 218.9 -5205.5 177.5 - 2380.0000 224.0 214.9 -5207.9 177.4 - 2385.0000 226.3 222.2 -5212.9 177.3 - 2390.0000 218.9 210.5 -5208.5 177.2 - 2395.0000 214.4 208.2 -5210.8 177.1 - 2400.0000 216.1 211.7 -5212.6 177.0 - 2405.0000 218.6 223.6 -5222.0 176.9 - 2410.0000 228.0 213.1 -5202.1 176.8 - 2415.0000 221.5 221.2 -5216.7 176.7 - 2420.0000 236.4 225.3 -5205.9 176.6 - 2425.0000 223.8 209.6 -5202.7 176.5 - 2430.0000 214.3 207.7 -5210.4 176.4 - 2435.0000 212.4 215.1 -5219.6 176.3 - 2440.0000 236.3 236.8 -5217.5 176.2 - 2445.0000 229.4 216.3 -5203.9 176.1 - 2450.0000 216.4 220.3 -5220.9 176.0 - 2455.0000 236.0 228.8 -5209.7 175.9 - 2460.0000 228.8 210.0 -5198.2 175.8 - 2465.0000 220.3 206.8 -5203.5 175.7 - 2470.0000 215.2 208.1 -5209.9 175.5 - 2475.0000 215.3 218.4 -5220.1 175.4 - 2480.0000 221.5 214.0 -5209.4 175.3 - 2485.0000 215.9 218.3 -5219.4 175.2 - 2490.0000 247.2 261.1 -5230.8 175.1 - 2495.0000 252.4 227.4 -5192.0 175.0 - 2500.0000 223.3 207.6 -5201.2 174.9 - 2505.0000 219.3 206.5 -5204.2 174.8 - 2510.0000 213.1 216.0 -5219.8 174.7 - 2515.0000 235.9 235.3 -5216.3 174.6 - 2520.0000 228.2 213.2 -5202.0 174.5 - 2525.0000 209.0 207.3 -5215.3 174.4 - 2530.0000 217.8 209.1 -5208.3 174.3 - 2535.0000 205.4 206.1 -5217.7 174.2 - 2540.0000 208.3 205.3 -5214.0 174.1 - 2545.0000 207.1 206.2 -5216.1 174.0 - 2550.0000 219.5 226.3 -5223.8 173.9 - 2555.0000 257.3 263.5 -5223.2 173.8 - 2560.0000 243.2 221.4 -5195.2 173.7 - 2565.0000 232.1 226.7 -5211.5 173.6 - 2570.0000 270.4 275.5 -5222.0 173.5 - 2575.0000 257.0 227.7 -5187.6 173.4 - 2580.0000 218.6 206.4 -5204.7 173.3 - 2585.0000 212.7 204.8 -5209.1 173.1 - 2590.0000 209.4 209.9 -5217.5 173.0 - 2595.0000 231.1 241.2 -5227.1 172.9 - 2600.0000 233.1 226.8 -5210.6 172.8 - 2605.0000 220.4 206.1 -5202.6 172.7 - 2610.0000 205.6 203.7 -5215.1 172.6 - 2615.0000 205.0 203.4 -5215.3 172.5 - 2620.0000 200.0 203.2 -5220.2 172.4 - 2625.0000 199.7 203.1 -5220.4 172.3 - 2630.0000 200.1 203.3 -5220.1 172.2 - 2635.0000 197.0 208.2 -5228.2 172.1 - 2640.0000 213.2 224.1 -5227.9 172.0 - 2645.0000 212.0 211.7 -5216.7 171.9 - 2650.0000 204.6 205.3 -5217.6 171.8 - 2655.0000 213.4 219.2 -5222.8 171.7 - 2660.0000 223.5 219.6 -5213.1 171.6 - 2665.0000 206.0 205.1 -5216.1 171.4 - 2670.0000 203.4 202.7 -5216.3 171.3 - 2675.0000 204.3 202.8 -5215.5 171.2 - 2680.0000 202.3 210.0 -5224.7 171.1 - 2685.0000 237.1 254.6 -5234.4 171.0 - 2690.0000 253.6 241.1 -5204.4 170.9 - 2695.0000 229.2 208.4 -5196.2 170.8 - 2700.0000 221.1 220.4 -5216.3 170.7 - 2705.0000 260.0 252.5 -5209.5 170.6 - 2710.0000 242.1 218.9 -5193.8 170.5 - 2715.0000 221.9 203.4 -5198.5 170.4 - 2720.0000 214.0 201.9 -5204.9 170.3 - 2725.0000 212.8 202.3 -5206.4 170.2 - 2730.0000 211.6 215.0 -5220.3 170.0 - 2735.0000 249.5 255.3 -5222.7 169.9 - 2740.0000 251.7 227.3 -5192.6 169.8 - 2745.0000 226.2 207.3 -5198.1 169.7 - 2750.0000 234.5 246.1 -5228.6 169.6 - 2755.0000 307.1 315.1 -5225.0 169.5 - 2760.0000 284.1 239.5 -5172.4 169.4 - 2765.0000 237.4 205.2 -5184.8 169.3 - 2770.0000 221.3 201.3 -5196.9 169.2 - 2775.0000 221.7 200.9 -5196.1 169.1 - 2780.0000 216.5 205.5 -5205.9 169.0 - 2785.0000 233.3 237.6 -5221.3 168.9 - 2790.0000 248.6 234.1 -5202.5 168.7 - 2795.0000 223.2 206.2 -5200.0 168.6 - 2800.0000 212.5 203.9 -5208.4 168.5 - 2805.0000 223.2 225.4 -5219.2 168.4 - 2810.0000 239.4 224.0 -5201.6 168.3 - 2815.0000 218.4 204.0 -5202.6 168.2 - 2820.0000 203.6 199.9 -5213.2 168.1 - 2825.0000 205.0 199.5 -5211.4 168.0 - 2830.0000 201.5 199.9 -5215.3 167.9 - 2835.0000 206.2 209.5 -5220.3 167.8 - 2840.0000 236.5 260.2 -5240.6 167.6 - 2845.0000 266.1 247.5 -5198.4 167.5 - 2850.0000 235.3 208.7 -5190.4 167.4 - 2855.0000 217.4 209.4 -5209.0 167.3 - 2860.0000 262.3 284.3 -5239.0 167.2 - 2865.0000 326.7 311.9 -5202.1 167.1 - 2870.0000 255.4 226.9 -5188.5 167.0 - 2875.0000 223.3 202.3 -5196.0 166.9 - 2880.0000 218.3 199.0 -5197.7 166.8 - 2885.0000 201.4 198.6 -5214.1 166.7 - 2890.0000 200.4 200.3 -5216.9 166.5 - 2895.0000 209.0 229.4 -5237.4 166.4 - 2900.0000 264.3 277.1 -5229.8 166.3 - 2905.0000 248.2 229.6 -5198.4 166.2 - 2910.0000 218.4 202.4 -5201.0 166.1 - 2915.0000 205.8 199.5 -5210.7 166.0 - 2920.0000 207.5 208.1 -5217.6 165.9 - 2925.0000 206.7 207.9 -5218.1 165.8 - 2930.0000 202.8 199.2 -5213.4 165.7 - 2935.0000 197.1 196.9 -5216.8 165.6 - 2940.0000 192.9 196.5 -5220.6 165.4 - 2945.0000 192.2 196.5 -5221.3 165.3 - 2950.0000 188.6 196.9 -5225.3 165.2 - 2955.0000 192.8 205.5 -5229.7 165.1 - 2960.0000 211.1 238.1 -5244.0 165.0 - 2965.0000 219.2 225.7 -5223.4 164.9 - 2970.0000 198.2 202.6 -5221.4 164.8 - 2975.0000 194.0 199.2 -5222.1 164.7 - 2980.0000 205.1 225.4 -5237.3 164.6 - 2985.0000 264.1 289.8 -5242.6 164.4 - 2990.0000 253.2 246.4 -5210.2 164.3 - 2995.0000 219.6 205.5 -5202.9 164.2 - 3000.0000 200.5 197.3 -5213.8 164.1 - 3005.0000 197.4 195.9 -5215.5 164.0 - 3010.0000 191.2 195.8 -5221.6 163.9 - 3015.0000 194.6 196.8 -5219.2 163.8 - 3020.0000 190.5 215.2 -5241.7 163.7 - 3025.0000 266.0 304.0 -5255.0 163.5 - 3030.0000 294.6 293.7 -5216.1 163.4 - 3035.0000 241.3 220.2 -5195.8 163.3 - 3040.0000 216.7 199.8 -5200.1 163.2 - 3045.0000 202.3 201.3 -5216.0 163.1 - 3050.0000 222.1 234.3 -5229.1 163.0 - 3055.0000 244.1 241.4 -5214.3 162.9 - 3060.0000 216.2 208.3 -5209.1 162.8 - 3065.0000 203.6 196.7 -5210.1 162.6 - 3070.0000 201.3 194.5 -5210.2 162.5 - 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2656.7710 0 ( 14 6 0) 0 1 : 1 - 2680.0532 0 ( 10 8 8) 0 1 : 1 - 2680.0532 0 ( 14 4 4) 0 1 : 1 - 2685.9695 0 ( 11 9 5) 0 1 : 1 - 2685.9695 0 ( 13 7 3) 0 1 : 1 - 2685.9695 0 ( 15 1 1) 0 1 : 1 - 2703.9561 0 ( 12 8 4) 0 1 : 1 - 2734.7512 0 ( 11 7 7) 0 1 : 1 - 2734.7512 0 ( 13 5 5) 0 1 : 1 - 2734.7512 0 ( 13 7 1) 0 1 : 1 - 2753.7393 0 ( 10 10 4) 0 1 : 1 - 2753.7393 0 ( 12 6 6) 0 1 : 1 - 2753.7390 0 ( 14 4 2) 0 1 : 1 - 2779.6807 0 ( 12 8 2) 0 1 : 1 - 2786.2810 0 ( 9 9 7) 0 1 : 1 - 2786.2810 0 ( 11 9 3) 0 1 : 1 - 2806.3669 0 ( 12 8 0) 0 1 : 1 - 2833.8342 0 ( 10 10 2) 0 1 : 1 - 2833.8342 0 ( 14 2 2) 0 1 : 1 - 2840.8274 0 ( 11 9 1) 0 1 : 1 - 2840.8276 0 ( 13 5 3) 0 1 : 1 - 2862.1216 0 ( 10 8 6) 0 1 : 1 - 2862.1216 0 ( 10 10 0) 0 1 : 1 - 2862.1216 0 ( 14 2 0) 0 1 : 1 - 2891.2705 0 ( 12 6 4) 0 1 : 1 - 2898.6973 0 ( 11 7 5) 0 1 : 1 - 2898.6973 0 ( 13 5 1) 0 1 : 1 - 2921.3254 0 ( 8 8 8) 0 1 : 1 - 2960.2415 0 ( 9 9 5) 0 1 : 1 - 2960.2415 0 ( 13 3 3) 0 1 : 1 - 2984.3491 0 ( 12 6 2) 0 1 : 1 - 3017.4250 0 ( 10 8 4) 0 1 : 1 - 3025.8667 0 ( 9 7 7) 0 1 : 1 - 3025.8667 0 ( 11 7 3) 0 1 : 1 - 3025.8672 0 ( 13 3 1) 0 1 : 1 - 3051.6226 0 ( 12 4 4) 0 1 : 1 - 3087.0054 0 ( 10 6 6) 0 1 : 1 - 3096.0452 0 ( 9 9 3) 0 1 : 1 - 3096.0447 0 ( 11 5 5) 0 1 : 1 - 3096.0447 0 ( 11 7 1) 0 1 : 1 - 3096.0452 0 ( 13 1 1) 0 1 : 1 - 3123.6448 0 ( 10 8 2) 0 1 : 1 - 3161.6165 0 ( 8 8 6) 0 1 : 1 - 3161.6167 0 ( 12 4 2) 0 1 : 1 - 3171.3274 0 ( 9 9 1) 0 1 : 1 - 3201.0037 0 ( 12 4 0) 0 1 : 1 - 3252.3657 0 ( 9 7 5) 0 1 : 1 - 3252.3657 0 ( 11 5 3) 0 1 : 1 - 3284.3916 0 ( 10 6 4) 0 1 : 1 - 3284.3916 0 ( 12 2 2) 0 1 : 1 - 3339.9314 0 ( 7 7 7) 0 1 : 1 - 3339.9314 0 ( 11 5 1) 0 1 : 1 - 3374.6350 0 ( 8 8 4) 0 1 : 1 - 3374.6350 0 ( 12 0 0) 0 1 : 1 - 3422.6304 0 ( 10 6 2) 0 1 : 1 - 3434.9517 0 ( 11 3 3) 0 1 : 1 - 3434.9517 0 ( 9 7 3) 0 1 : 1 - 3472.7275 0 ( 8 6 6) 0 1 : 1 - 3472.7275 0 ( 10 6 0) 0 1 : 1 - 3525.0852 0 ( 8 8 2) 0 1 : 1 - 3525.0852 0 ( 10 4 4) 0 1 : 1 - 3538.5479 0 ( 9 5 5) 0 1 : 1 - 3538.5479 0 ( 9 7 1) 0 1 : 1 - 3538.5479 0 ( 11 3 1) 0 1 : 1 - 3579.8779 0 ( 8 8 0) 0 1 : 1 - 3652.0923 0 ( 7 7 5) 0 1 : 1 - 3652.0923 0 ( 11 1 1) 0 1 : 1 - 3697.5710 0 ( 10 4 2) 0 1 : 1 - 3760.9329 0 ( 8 6 4) 0 1 : 1 - 3777.2874 0 ( 9 5 3) 0 1 : 1 - 3898.0579 0 ( 10 2 2) 0 1 : 1 - 3898.0579 0 ( 6 6 6) 0 1 : 1 - 3916.2717 0 ( 7 7 3) 0 1 : 1 - 3916.2717 0 ( 9 5 1) 0 1 : 1 - 3972.4802 0 ( 8 6 2) 0 1 : 1 - 3972.4802 0 ( 10 2 0) 0 1 : 1 - 4071.7773 0 ( 7 5 5) 0 1 : 1 - 4071.7773 0 ( 7 7 1) 0 1 : 1 - 4071.7773 0 ( 9 3 3) 0 1 : 1 - 4135.0449 0 ( 8 4 4) 0 1 : 1 - 4247.3618 0 ( 9 3 1) 0 1 : 1 - 4319.3003 0 ( 6 6 4) 0 1 : 1 - 4421.1484 0 ( 8 4 2) 0 1 : 1 - 4447.7544 0 ( 7 5 3) 0 1 : 1 - 4447.7544 0 ( 9 1 1) 0 1 : 1 - 4530.5425 0 ( 8 4 0) 0 1 : 1 - 4648.4614 0 ( 6 6 2) 0 1 : 1 - 4679.4058 0 ( 5 5 5) 0 1 : 1 - 4679.4058 0 ( 7 5 1) 0 1 : 1 - 4776.0752 0 ( 6 6 0) 0 1 : 1 - 4776.0752 0 ( 8 2 2) 0 1 : 1 - 4914.7886 0 ( 6 4 4) 0 1 : 1 - 4951.3936 0 ( 7 3 3) 0 1 : 1 - 5066.3096 0 ( 8 0 0) 0 1 : 1 - 5276.9692 0 ( 5 5 3) 0 1 : 1 - 5276.9692 0 ( 7 3 1) 0 1 : 1 - 5416.6943 0 ( 6 4 2) 0 1 : 1 - 5676.4106 0 ( 5 5 1) 0 1 : 1 - 5676.4106 0 ( 7 1 1) 0 1 : 1 - 5851.3652 0 ( 4 4 4) 0 1 : 1 - 6111.9165 0 ( 6 2 2) 0 1 : 1 - 6182.6704 0 ( 5 3 3) 0 1 : 1 - 6410.6274 0 ( 6 2 0) 0 1 : 1 - 6757.8267 0 ( 4 4 2) 0 1 : 1 - 6853.7993 0 ( 5 3 1) 0 1 : 1 - 7168.2339 0 ( 4 4 0) 0 1 : 1 - 7804.4624 0 ( 5 1 1) 0 1 : 1 - 7804.4624 0 ( 3 3 3) 0 1 : 1 - 8278.3311 0 ( 4 2 2) 0 1 : 1 - 9304.9150 0 ( 3 3 1) 0 1 : 1 - 10140.3867 0 ( 4 0 0) 0 1 : 1 - 11710.0254 0 ( 2 2 2) 0 1 : 1 - 12230.9561 0 ( 3 1 1) 0 1 : 1 - 14342.8164 0 ( 2 2 0) 0 1 : 1 - 23421.6680 0 ( 1 1 1) 0 1 : 1 + T.O.F. Yobs Ycal Yobs-Ycal Backg Bragg Posr (hkl) K + 2000.0000 213.8 219.2 -5216.8 184.7 1626.9485 0 ( 18 16 6) 0 1 + 2005.0000 213.8 216.7 -5219.7 184.6 1626.9485 0 ( 24 6 2) 0 1 + 2010.0000 210.1 215.9 -5222.6 184.5 1632.2863 0 ( 16 16 10) 0 1 + 2015.0000 213.3 217.0 -5220.5 184.4 1632.2863 0 ( 20 14 4) 0 1 + 2020.0000 211.9 217.5 -5222.4 184.3 1632.2864 0 ( 18 12 12) 0 1 + 2025.0000 212.8 216.0 -5220.0 184.2 1632.2864 0 ( 22 8 8) 0 1 + 2030.0000 208.3 217.7 -5226.2 184.2 1633.6290 0 ( 19 13 9) 0 1 + 2035.0000 214.4 223.8 -5226.2 184.1 1633.6290 0 ( 19 15 5) 0 1 + 2040.0000 217.0 223.8 -5223.6 184.0 1633.6290 0 ( 21 11 7) 0 1 + 2045.0000 220.6 220.1 -5216.3 183.9 1633.6290 0 ( 21 13 1) 0 1 + 2050.0000 216.2 215.8 -5216.4 183.8 1633.6290 0 ( 23 9 1) 0 1 + 2055.0000 214.3 220.7 -5223.2 183.7 1637.6768 0 ( 24 4 4) 0 1 + 2060.0000 218.5 216.9 -5215.2 183.6 1637.6768 0 ( 20 12 8) 0 1 + 2065.0000 217.8 216.3 -5215.3 183.5 1644.4901 0 ( 17 17 5) 0 1 + 2070.0000 214.5 214.4 -5216.7 183.4 1644.4901 0 ( 21 9 9) 0 1 + 2075.0000 214.9 217.4 -5219.3 183.3 1644.4901 0 ( 23 7 5) 0 1 + 2080.0000 215.1 218.1 -5219.8 183.2 1644.4904 0 ( 19 11 11) 0 1 + 2085.0000 220.2 225.6 -5222.2 183.1 1648.6190 0 ( 20 10 10) 0 1 + 2090.0000 221.8 216.4 -5211.4 183.0 1648.6191 0 ( 20 14 2) 0 1 + 2095.0000 220.5 217.6 -5213.9 182.9 1648.6190 0 ( 22 10 4) 0 1 + 2100.0000 224.8 225.5 -5217.5 182.9 1654.1726 0 ( 16 14 12) 0 1 + 2105.0000 227.5 214.9 -5204.2 182.8 1654.1726 0 ( 18 16 4) 0 1 + 2110.0000 216.7 213.4 -5213.5 182.7 1654.1726 0 ( 24 4 2) 0 1 + 2115.0000 213.3 213.6 -5217.1 182.6 1655.5698 0 ( 17 15 9) 0 1 + 2120.0000 215.6 218.5 -5219.7 182.5 1655.5698 0 ( 19 15 3) 0 1 + 2125.0000 224.9 219.5 -5211.4 182.4 1659.7823 0 ( 24 4 0) 0 1 + 2130.0000 226.4 229.7 -5220.1 182.3 1665.4492 0 ( 14 14 14) 0 1 + 2135.0000 235.6 220.1 -5201.3 182.2 1665.4492 0 ( 22 10 2) 0 1 + 2140.0000 218.7 213.8 -5211.9 182.1 1666.8750 0 ( 17 17 3) 0 1 + 2145.0000 220.7 219.8 -5215.9 182.0 1666.8750 0 ( 19 15 1) 0 1 + 2150.0000 225.7 216.4 -5207.5 181.9 1666.8750 0 ( 21 11 5) 0 1 + 2155.0000 221.0 216.6 -5212.4 181.8 1666.8750 0 ( 23 7 3) 0 1 + 2160.0000 215.9 213.6 -5214.5 181.7 1671.1741 0 ( 22 10 0) 0 1 + 2165.0000 216.0 213.6 -5214.5 181.6 1671.1741 0 ( 18 14 8) 0 1 + 2170.0000 218.5 222.6 -5220.9 181.5 1671.1741 0 ( 18 16 2) 0 1 + 2175.0000 226.7 219.8 -5209.9 181.4 1671.1741 0 ( 22 8 6) 0 1 + 2180.0000 226.1 234.5 -5225.2 181.3 1671.1741 0 ( 24 2 2) 0 1 + 2185.0000 229.0 218.4 -5206.2 181.2 1676.9584 0 ( 20 12 6) 0 1 + 2190.0000 220.4 213.3 -5209.7 181.1 1678.4136 0 ( 17 13 11) 0 1 + 2195.0000 219.7 224.3 -5221.4 181.0 1678.4136 0 ( 17 17 1) 0 1 + 2200.0000 224.6 219.5 -5211.7 180.9 1678.4136 0 ( 19 13 7) 0 1 + 2205.0000 216.0 220.8 -5221.6 180.9 1678.4136 0 ( 23 5 5) 0 1 + 2210.0000 221.4 216.0 -5211.4 180.8 1678.4136 0 ( 23 7 1) 0 1 + 2215.0000 214.5 211.8 -5214.1 180.7 1682.8027 0 ( 16 16 8) 0 1 + 2220.0000 209.0 215.8 -5223.6 180.6 1682.8027 0 ( 24 0 0) 0 1 + 2225.0000 220.7 217.8 -5213.9 180.5 1690.1941 0 ( 21 9 7) 0 1 + 2230.0000 215.0 217.5 -5219.3 180.4 1690.1941 0 ( 15 15 11) 0 1 + 2235.0000 216.3 220.3 -5220.8 180.3 1690.1941 0 ( 21 11 3) 0 1 + 2240.0000 207.5 211.8 -5221.1 180.2 1694.6758 0 ( 18 12 10) 0 1 + 2245.0000 206.8 212.8 -5222.8 180.1 1700.7069 0 ( 20 10 8) 0 1 + 2250.0000 216.7 222.5 -5222.6 180.0 1700.7069 0 ( 22 8 4) 0 1 + 2255.0000 202.1 215.1 -5229.8 179.9 1702.2249 0 ( 15 13 13) 0 1 + 2260.0000 208.9 216.5 -5224.4 179.8 1702.2249 0 ( 17 15 7) 0 1 + 2265.0000 216.0 213.1 -5213.9 179.7 1702.2249 0 ( 19 11 9) 0 1 + 2270.0000 210.7 210.8 -5216.9 179.6 1702.2249 0 ( 21 11 1) 0 1 + 2275.0000 206.2 217.8 -5228.4 179.5 1702.2249 0 ( 23 5 3) 0 1 + 2280.0000 225.4 229.4 -5220.8 179.4 1706.8025 0 ( 20 12 4) 0 1 + 2285.0000 222.2 216.1 -5210.7 179.3 1712.9639 0 ( 18 14 6) 0 1 + 2290.0000 219.0 224.1 -5221.9 179.2 1712.9639 0 ( 22 6 6) 0 1 + 2295.0000 217.0 213.5 -5213.3 179.1 1714.5143 0 ( 19 13 5) 0 1 + 2300.0000 216.1 210.1 -5210.8 179.0 1714.5143 0 ( 23 5 1) 0 1 + 2305.0000 208.8 214.7 -5222.7 178.9 1719.1918 0 ( 16 14 10) 0 1 + 2310.0000 223.2 219.9 -5213.5 178.8 1719.1920 0 ( 22 8 2) 0 1 + 2315.0000 216.5 212.6 -5212.9 178.7 1725.4883 0 ( 16 16 6) 0 1 + 2320.0000 221.3 217.3 -5212.8 178.6 1725.4883 0 ( 20 12 2) 0 1 + 2325.0000 216.1 211.6 -5212.3 178.5 1727.0728 0 ( 21 9 5) 0 1 + 2330.0000 209.5 209.8 -5217.1 178.4 1727.0729 0 ( 23 3 3) 0 1 + 2335.0000 218.1 219.6 -5218.3 178.3 1731.8536 0 ( 16 12 12) 0 1 + 2340.0000 245.6 242.7 -5213.9 178.2 1731.8536 0 ( 20 12 0) 0 1 + 2345.0000 244.2 220.6 -5193.2 178.1 1739.9099 0 ( 17 13 9) 0 1 + 2350.0000 241.4 248.2 -5223.6 178.0 1739.9099 0 ( 17 15 5) 0 1 + 2355.0000 259.1 230.9 -5188.6 177.9 1739.9099 0 ( 19 13 3) 0 1 + 2360.0000 232.9 210.3 -5194.2 177.8 1739.9097 0 ( 21 7 7) 0 1 + 2365.0000 227.8 210.5 -5199.5 177.7 1739.9099 0 ( 23 3 1) 0 1 + 2370.0000 226.8 224.6 -5214.7 177.6 1744.7976 0 ( 14 14 12) 0 1 + 2375.0000 230.4 218.9 -5205.3 177.5 1744.7976 0 ( 18 14 4) 0 1 + 2380.0000 224.0 214.9 -5207.7 177.4 1744.7976 0 ( 20 10 6) 0 1 + 2385.0000 226.3 222.2 -5212.7 177.3 1744.7976 0 ( 22 6 4) 0 1 + 2390.0000 218.9 210.5 -5208.4 177.2 1751.3790 0 ( 18 12 8) 0 1 + 2395.0000 214.4 208.2 -5210.6 177.1 1753.0359 0 ( 15 15 9) 0 1 + 2400.0000 216.1 211.7 -5212.4 177.0 1753.0359 0 ( 17 11 11) 0 1 + 2405.0000 218.6 223.6 -5221.8 176.9 1753.0359 0 ( 19 11 7) 0 1 + 2410.0000 228.0 213.1 -5201.9 176.8 1753.0359 0 ( 19 13 1) 0 1 + 2415.0000 221.5 221.2 -5216.5 176.7 1753.0359 0 ( 21 9 3) 0 1 + 2420.0000 236.4 225.3 -5205.7 176.6 1753.0359 0 ( 23 1 1) 0 1 + 2425.0000 223.8 209.5 -5202.6 176.5 1758.0349 0 ( 16 16 4) 0 1 + 2430.0000 214.3 207.7 -5210.2 176.4 1758.0349 0 ( 20 8 8) 0 1 + 2435.0000 212.4 215.1 -5219.5 176.3 1764.7667 0 ( 18 10 10) 0 1 + 2440.0000 236.3 236.8 -5217.3 176.2 1764.7668 0 ( 18 14 2) 0 1 + 2445.0000 229.4 216.3 -5203.7 176.1 1764.7668 0 ( 22 6 2) 0 1 + 2450.0000 216.4 220.3 -5220.7 176.0 1766.4620 0 ( 17 15 3) 0 1 + 2455.0000 236.0 228.8 -5209.6 175.9 1766.4619 0 ( 19 9 9) 0 1 + 2460.0000 228.8 210.0 -5198.0 175.8 1766.4619 0 ( 21 9 1) 0 1 + 2465.0000 220.3 206.8 -5203.3 175.6 1771.5762 0 ( 18 14 0) 0 1 + 2470.0000 215.2 208.1 -5209.7 175.5 1771.5762 0 ( 22 6 0) 0 1 + 2475.0000 215.3 218.4 -5219.9 175.4 1778.4648 0 ( 16 14 8) 0 1 + 2480.0000 221.5 214.0 -5209.3 175.3 1778.4648 0 ( 16 16 2) 0 1 + 2485.0000 215.9 218.3 -5219.2 175.2 1778.4647 0 ( 20 10 4) 0 1 + 2490.0000 247.2 261.1 -5230.7 175.1 1778.4647 0 ( 22 4 4) 0 1 + 2495.0000 252.4 227.4 -5191.8 175.0 1780.1997 0 ( 15 13 11) 0 1 + 2500.0000 223.3 207.6 -5201.1 174.9 1780.1997 0 ( 17 15 1) 0 1 + 2505.0000 219.3 206.5 -5204.0 174.8 1780.1995 0 ( 21 7 5) 0 1 + 2510.0000 213.1 216.0 -5219.7 174.7 1785.4341 0 ( 16 16 0) 0 1 + 2515.0000 235.9 235.3 -5216.2 174.6 1794.2609 0 ( 13 13 13) 0 1 + 2520.0000 228.2 213.2 -5201.8 174.5 1794.2609 0 ( 17 13 7) 0 1 + 2525.0000 209.0 207.3 -5215.1 174.4 1794.2609 0 ( 19 11 5) 0 1 + 2530.0000 217.8 209.1 -5208.1 174.3 1799.6204 0 ( 18 12 6) 0 1 + 2535.0000 205.4 206.1 -5217.5 174.2 1799.6201 0 ( 20 10 2) 0 1 + 2540.0000 208.3 205.3 -5213.8 174.1 1799.6201 0 ( 22 4 2) 0 1 + 2545.0000 207.1 206.2 -5215.9 174.0 1806.8405 0 ( 16 12 10) 0 1 + 2550.0000 219.5 226.3 -5223.6 173.9 1806.8405 0 ( 20 8 6) 0 1 + 2555.0000 257.3 263.5 -5223.1 173.8 1808.6592 0 ( 15 15 7) 0 1 + 2560.0000 243.2 221.4 -5195.0 173.7 1808.6592 0 ( 21 7 3) 0 1 + 2565.0000 232.1 226.7 -5211.4 173.6 1821.5449 0 ( 14 14 10) 0 1 + 2570.0000 270.4 275.5 -5221.9 173.5 1821.5449 0 ( 22 2 2) 0 1 + 2575.0000 257.0 227.7 -5187.5 173.4 1823.4082 0 ( 17 11 9) 0 1 + 2580.0000 218.6 206.4 -5204.6 173.2 1823.4082 0 ( 19 9 7) 0 1 + 2585.0000 212.7 204.8 -5208.9 173.1 1823.4082 0 ( 19 11 3) 0 1 + 2590.0000 209.4 209.9 -5217.3 173.0 1823.4082 0 ( 21 5 5) 0 1 + 2595.0000 231.1 241.2 -5226.9 172.9 1823.4082 0 ( 21 7 1) 0 1 + 2600.0000 233.1 226.8 -5210.5 172.8 1829.0322 0 ( 16 14 6) 0 1 + 2605.0000 220.4 206.1 -5202.5 172.7 1829.0322 0 ( 18 10 8) 0 1 + 2610.0000 205.6 203.7 -5214.9 172.6 1829.0322 0 ( 22 2 0) 0 1 + 2615.0000 205.0 203.4 -5215.2 172.5 1836.6121 0 ( 14 12 12) 0 1 + 2620.0000 200.0 203.2 -5220.0 172.4 1836.6121 0 ( 18 12 4) 0 1 + 2625.0000 199.7 203.1 -5220.2 172.3 1838.5216 0 ( 17 13 5) 0 1 + 2630.0000 200.1 203.2 -5220.0 172.2 1838.5216 0 ( 19 11 1) 0 1 + 2635.0000 197.0 208.2 -5228.0 172.1 1844.2864 0 ( 20 8 4) 0 1 + 2640.0000 213.2 224.1 -5227.7 172.0 1854.0156 0 ( 15 13 9) 0 1 + 2645.0000 212.0 211.7 -5216.5 171.9 1854.0156 0 ( 15 15 5) 0 1 + 2650.0000 204.6 205.3 -5217.5 171.8 1854.0156 0 ( 21 5 3) 0 1 + 2655.0000 213.4 219.2 -5222.6 171.7 1859.9270 0 ( 20 6 6) 0 1 + 2660.0000 223.5 219.6 -5212.9 171.5 1859.9270 0 ( 18 12 2) 0 1 + 2665.0000 206.0 205.1 -5215.9 171.4 1867.8973 0 ( 16 14 4) 0 1 + 2670.0000 203.4 202.7 -5216.1 171.3 1867.8973 0 ( 20 8 2) 0 1 + 2675.0000 204.3 202.8 -5215.3 171.2 1869.9062 0 ( 15 11 11) 0 1 + 2680.0000 202.3 210.0 -5224.5 171.1 1869.9060 0 ( 17 13 3) 0 1 + 2685.0000 237.1 254.6 -5234.3 171.0 1869.9060 0 ( 19 9 5) 0 1 + 2690.0000 253.6 241.1 -5204.3 170.9 1869.9060 0 ( 21 5 1) 0 1 + 2695.0000 229.2 208.4 -5196.0 170.8 1875.9706 0 ( 16 12 8) 0 1 + 2700.0000 221.1 220.4 -5216.1 170.7 1875.9706 0 ( 20 8 0) 0 1 + 2705.0000 260.0 252.5 -5209.3 170.6 1884.1487 0 ( 18 10 6) 0 1 + 2710.0000 242.1 218.9 -5193.6 170.5 1886.2098 0 ( 13 13 11) 0 1 + 2715.0000 221.9 203.4 -5198.3 170.4 1886.2098 0 ( 15 15 3) 0 1 + 2720.0000 214.0 201.9 -5204.7 170.3 1886.2098 0 ( 17 11 7) 0 1 + 2725.0000 212.8 202.3 -5206.3 170.2 1886.2098 0 ( 17 13 1) 0 1 + 2730.0000 211.6 215.0 -5220.2 170.0 1886.2098 0 ( 19 7 7) 0 1 + 2735.0000 249.5 255.3 -5222.6 169.9 1886.2098 0 ( 21 3 3) 0 1 + 2740.0000 251.7 227.3 -5192.4 169.8 1892.4344 0 ( 14 14 8) 0 1 + 2745.0000 226.2 207.3 -5197.9 169.7 1892.4344 0 ( 16 10 10) 0 1 + 2750.0000 234.5 246.1 -5228.4 169.6 1892.4344 0 ( 16 14 2) 0 1 + 2755.0000 307.1 315.1 -5224.8 169.5 1900.8293 0 ( 18 8 8) 0 1 + 2760.0000 284.1 239.5 -5172.2 169.4 1900.8293 0 ( 20 6 4) 0 1 + 2765.0000 237.4 205.2 -5184.6 169.3 1902.9457 0 ( 15 15 1) 0 1 + 2770.0000 221.3 201.3 -5196.8 169.2 1902.9457 0 ( 17 9 9) 0 1 + 2775.0000 221.7 200.9 -5196.0 169.1 1902.9457 0 ( 19 9 3) 0 1 + 2780.0000 216.5 205.5 -5205.8 169.0 1902.9457 0 ( 21 3 1) 0 1 + 2785.0000 233.3 237.6 -5221.1 168.8 1920.1329 0 ( 19 9 1) 0 1 + 2790.0000 248.6 234.1 -5202.3 168.7 1920.1329 0 ( 21 1 1) 0 1 + 2795.0000 223.2 206.2 -5199.8 168.6 1920.1329 0 ( 15 13 7) 0 1 + 2800.0000 212.5 203.9 -5208.2 168.5 1926.6987 0 ( 14 12 10) 0 1 + 2805.0000 223.2 225.4 -5219.0 168.4 1926.6987 0 ( 18 10 4) 0 1 + 2810.0000 239.4 224.0 -5201.4 168.3 1926.6987 0 ( 20 6 2) 0 1 + 2815.0000 218.4 204.0 -5202.4 168.2 1935.5579 0 ( 16 12 6) 0 1 + 2820.0000 203.6 199.9 -5213.1 168.1 1937.7920 0 ( 17 11 5) 0 1 + 2825.0000 205.0 199.4 -5211.2 168.0 1937.7920 0 ( 19 7 5) 0 1 + 2830.0000 201.5 199.9 -5215.2 167.9 1944.5403 0 ( 12 12 12) 0 1 + 2835.0000 206.2 209.5 -5220.1 167.8 1944.5403 0 ( 20 4 4) 0 1 + 2840.0000 236.5 260.2 -5240.5 167.6 1953.6483 0 ( 14 14 6) 0 1 + 2845.0000 266.1 247.5 -5198.2 167.5 1953.6483 0 ( 18 10 2) 0 1 + 2850.0000 235.3 208.7 -5190.2 167.4 1955.9451 0 ( 15 11 9) 0 1 + 2855.0000 217.4 209.4 -5208.8 167.3 1962.8845 0 ( 18 8 6) 0 1 + 2860.0000 262.3 284.3 -5238.8 167.2 1962.8845 0 ( 18 10 0) 0 1 + 2865.0000 326.7 311.9 -5202.0 167.1 1972.2529 0 ( 16 10 8) 0 1 + 2870.0000 255.4 226.9 -5188.3 167.0 1972.2529 0 ( 20 4 2) 0 1 + 2875.0000 223.3 202.3 -5195.8 166.9 1974.6154 0 ( 13 13 9) 0 1 + 2880.0000 218.3 199.0 -5197.5 166.8 1974.6156 0 ( 15 13 5) 0 1 + 2885.0000 201.4 198.6 -5214.0 166.7 1974.6156 0 ( 17 9 7) 0 1 + 2890.0000 200.4 200.3 -5216.7 166.5 1974.6154 0 ( 17 11 3) 0 1 + 2895.0000 209.0 229.4 -5237.2 166.4 1974.6156 0 ( 19 7 3) 0 1 + 2900.0000 264.3 277.1 -5229.6 166.3 1981.7555 0 ( 16 12 4) 0 1 + 2905.0000 248.2 229.6 -5198.2 166.2 1981.7555 0 ( 20 4 0) 0 1 + 2910.0000 218.4 202.4 -5200.8 166.1 1993.8284 0 ( 17 11 1) 0 1 + 2915.0000 205.8 199.5 -5210.5 166.0 1993.8286 0 ( 19 7 1) 0 1 + 2920.0000 207.5 208.1 -5217.4 165.9 1993.8286 0 ( 13 11 11) 0 1 + 2925.0000 206.7 207.9 -5218.0 165.8 1993.8286 0 ( 19 5 5) 0 1 + 2930.0000 202.8 199.2 -5213.2 165.7 2001.1790 0 ( 14 14 4) 0 1 + 2935.0000 197.1 196.9 -5216.6 165.5 2001.1790 0 ( 20 2 2) 0 1 + 2940.0000 192.9 196.5 -5220.4 165.4 2011.1061 0 ( 14 12 8) 0 1 + 2945.0000 192.2 196.5 -5221.1 165.3 2011.1061 0 ( 16 12 2) 0 1 + 2950.0000 188.6 196.9 -5225.1 165.2 2011.1061 0 ( 18 8 4) 0 1 + 2955.0000 192.8 205.5 -5229.5 165.1 2013.6110 0 ( 15 13 3) 0 1 + 2960.0000 211.1 238.1 -5243.8 165.0 2021.1816 0 ( 16 12 0) 0 1 + 2965.0000 219.2 225.7 -5223.3 164.9 2021.1816 0 ( 20 0 0) 0 1 + 2970.0000 198.2 202.6 -5221.2 164.8 2031.4097 0 ( 14 10 10) 0 1 + 2975.0000 194.0 199.2 -5222.0 164.7 2031.4097 0 ( 14 14 2) 0 1 + 2980.0000 205.1 225.4 -5237.1 164.5 2031.4097 0 ( 18 6 6) 0 1 + 2985.0000 264.1 289.8 -5242.5 164.4 2033.9911 0 ( 15 11 7) 0 1 + 2990.0000 253.2 246.4 -5210.0 164.3 2033.9910 0 ( 15 13 1) 0 1 + 2995.0000 219.6 205.5 -5202.7 164.2 2033.9911 0 ( 17 9 5) 0 1 + 3000.0000 200.5 197.3 -5213.6 164.1 2033.9911 0 ( 19 5 3) 0 1 + 3005.0000 197.4 195.9 -5215.3 164.0 2041.7938 0 ( 14 14 0) 0 1 + 3010.0000 191.2 195.8 -5221.4 163.9 2041.7938 0 ( 16 10 6) 0 1 + 3015.0000 194.6 196.8 -5219.0 163.8 2041.7938 0 ( 18 8 2) 0 1 + 3020.0000 190.5 215.2 -5241.5 163.7 2052.3384 0 ( 12 12 10) 0 1 + 3025.0000 266.0 304.0 -5254.8 163.5 2055.0000 0 ( 13 13 7) 0 1 + 3030.0000 294.6 293.7 -5215.9 163.4 2055.0000 0 ( 15 9 9) 0 1 + 3035.0000 241.3 220.2 -5195.7 163.3 2055.0000 0 ( 17 7 7) 0 1 + 3040.0000 216.7 199.8 -5199.9 163.2 2055.0000 0 ( 19 5 1) 0 1 + 3045.0000 202.3 201.3 -5215.8 163.1 2063.0471 0 ( 16 8 8) 0 1 + 3050.0000 222.1 234.3 -5229.0 163.0 2076.6707 0 ( 17 9 3) 0 1 + 3055.0000 244.1 241.4 -5214.1 162.9 2076.6707 0 ( 19 3 3) 0 1 + 3060.0000 216.2 208.3 -5208.9 162.8 2084.9746 0 ( 14 12 6) 0 1 + 3065.0000 203.6 196.7 -5209.9 162.6 2084.9746 0 ( 18 6 4) 0 1 + 3070.0000 201.3 194.5 -5210.0 162.5 2096.2031 0 ( 16 10 4) 0 1 + 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+ 29775.0000 260.3 200.9 -5157.4 170.4 + 29780.0000 220.5 200.9 -5197.2 170.4 + 29785.0000 180.5 200.9 -5237.2 170.4 + 29790.0000 200.8 200.9 -5216.9 170.4 + 29795.0000 241.1 200.9 -5176.6 170.4 + 29800.0000 160.9 200.9 -5256.8 170.4 + 29805.0000 221.4 200.9 -5196.3 170.4 + 29810.0000 282.0 200.9 -5135.7 170.4 + 29815.0000 221.8 200.9 -5195.9 170.4 + 29820.0000 221.9 200.9 -5195.8 170.4 + 29825.0000 302.9 200.9 -5114.8 170.5 + 29830.0000 283.0 200.9 -5134.7 170.5 + 29835.0000 202.3 200.9 -5215.4 170.5 + 29840.0000 242.9 200.9 -5174.8 170.5 + 29845.0000 182.4 200.9 -5235.3 170.5 + 29850.0000 162.2 200.9 -5255.5 170.5 + 29855.0000 203.0 200.9 -5214.7 170.5 + 29860.0000 101.6 200.9 -5316.1 170.5 + 29865.0000 162.6 201.0 -5255.2 170.5 + 29870.0000 305.2 201.0 -5112.6 170.5 + 29875.0000 305.5 201.0 -5112.3 170.5 + 29880.0000 265.0 201.0 -5152.8 170.5 + 29885.0000 122.4 201.0 -5295.4 170.5 + 29890.0000 81.7 201.0 -5336.1 170.5 + 29895.0000 306.5 201.0 -5111.3 170.5 + 29900.0000 245.4 201.0 -5172.4 170.5 + 29905.0000 307.0 201.0 -5110.8 170.5 + 29910.0000 286.8 201.0 -5131.0 170.5 + 29915.0000 164.0 201.0 -5253.8 170.5 + 29920.0000 184.7 201.0 -5233.1 170.5 + 29925.0000 225.9 201.0 -5191.9 170.5 + 29930.0000 185.0 201.0 -5232.8 170.5 + 29935.0000 288.0 201.0 -5129.8 170.5 + 29940.0000 205.9 201.0 -5211.9 170.5 + 29945.0000 185.4 201.0 -5232.4 170.5 + 29950.0000 247.5 201.0 -5170.3 170.5 + 29955.0000 206.4 201.0 -5211.4 170.5 + 29960.0000 247.9 201.0 -5169.9 170.5 + 29965.0000 227.4 201.0 -5190.4 170.5 + 29970.0000 165.5 201.0 -5252.3 170.5 + 29975.0000 186.4 201.0 -5231.4 170.5 + 29980.0000 269.4 201.0 -5148.4 170.5 + 29985.0000 186.7 201.0 -5231.1 170.5 + 29990.0000 166.1 201.0 -5251.7 170.5 + 29995.0000 249.3 201.0 -5168.5 170.5 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.rpa b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.rpa index a9734e2c8..2a7fb5166 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.rpa +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.rpa @@ -253,3 +253,258 @@ RFBC 5.945 9.356 4.112 5.177 1852 DEVB 4192. 2.262 1.745 1.871 BRAG1 2.041 12.697 160.222 100.000 129420.289 1.000 -------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:23:32.567 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 +CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.675090969 0.002278261 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 33.0418 0.8365 3.5546 0.4641 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -9.18779 0.06908 +BACK 152.7 1.429 37.24 12.11 19.18 3.348 +SIGM 0.7277 1.272 1.115 1.025 0.9996 0.8315 +BACK 8.737 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 +RFAR 8.167 5.976 3.657 2.670 +RFAC 18.50 11.64 7.124 2.670 5586 +DEVA 0.2776E+05 4.965 1.122 1.922 +RFBR 4.141 5.137 2.257 5.178 +RFBC 5.944 9.357 4.112 5.178 1852 +DEVB 4192. 2.262 1.745 1.871 +BRAG1 2.041 12.697 160.222 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:25:31.883 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 +CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.675087273 0.002278055 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 33.0419 0.8364 3.5545 0.4641 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -9.18753 0.06908 +BACK 152.7 1.429 37.24 12.11 19.18 3.348 +SIGM 0.7276 1.272 1.115 1.025 0.9995 0.8315 +BACK 8.737 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 +RFAR 8.167 5.975 3.657 2.669 +RFAC 18.50 11.64 7.124 2.669 5586 +DEVA 0.2776E+05 4.965 1.122 1.922 +RFBR 4.141 5.136 2.257 5.177 +RFBC 5.944 9.356 4.112 5.177 1852 +DEVB 4192. 2.262 1.745 1.871 +BRAG1 2.041 12.697 160.222 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 00:26:08.450 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 +CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 +SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.675085008 0.002278178 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 33.0419 0.8365 3.5544 0.4641 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -9.18766 0.06908 +BACK 152.7 1.429 37.24 12.11 19.18 3.348 +SIGM 0.7277 1.272 1.115 1.025 0.9995 0.8315 +BACK 8.737 0.000 0.000 0.000 0.000 0.000 +SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 +RFAR 8.167 5.976 3.657 2.669 +RFAC 18.50 11.64 7.124 2.669 5586 +DEVA 0.2776E+05 4.965 1.122 1.922 +RFBR 4.141 5.136 2.257 5.177 +RFBC 5.944 9.356 4.112 5.177 1852 +DEVB 4192. 2.262 1.745 1.871 +BRAG1 2.041 12.696 160.222 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 12:34:11.691 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00404 0.00000 +CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.675084710 0.002057494 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 33.0419 0.0000 3.5544 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -9.18766 0.00000 +BACK 152.7 1.429 37.24 12.11 19.18 3.348 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +BACK 8.737 0.000 0.000 0.000 0.000 0.000 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +RFAR 8.167 5.976 3.661 2.664 +RFAC 18.50 11.64 7.132 2.664 5598 +DEVA 0.2776E+05 4.954 1.122 1.918 +RFBR 4.141 5.137 2.265 5.144 +RFBC 5.944 9.357 4.125 5.144 1864 +DEVB 4192. 2.247 1.745 1.858 +BRAG1 2.041 12.696 160.222 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- +TITL Backscattering Bank (2theta= 144.845) Si- Argonne +FILES => PCR-file : arg_si +FILES => DAT-files: arg_si +DATE & TIME Date: 09/06/2026 Time: 12:42:03.874 +REM NPHASE IDUM IASG NRELL ICRYG +GLB1 1 0 0 0 0 +REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI +GLB1 -1 9 4 2 0 0 +REM IWGT ILOR IRESO ISTEP IXUNIT ICORR +GLB2 0 0 0 0 1 0 +REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF +OUT1 2 0 1 0 1 0 4 0 0 -3 +REM instr JCIL JSY jlkh jfou ISHOR ianaly +OUT2 12 1 1 1 2 0 0 +REM MAT NXT NLIN JCIL JSY ISHOR +OUT1 0 1 0 1 1 0 +REM IOT IPL IPC LST1 LST2 LST3 +OUT2 2 0 1 0 4 0 +REM PL_PRF INSTR JLKH JFOU IANALY +OUT3 -3 12 1 2 0 +PHAS1 Standard-Si +SPGR F d -3 m +NATM 1 +COND 0 0 0 0 +ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 +CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 +SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +NNVK 0 +SCAL 0.675084710 0.000000000 +SHAP 0.00000 0.00000 +BOVE 0.0000 0.0000 +HUVW 0.0000 0.0000 33.0419 0.0000 3.5544 0.0000 +PREF 0.0000 0.0000 0.0000 0.0000 +ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 +XYPA 0.0000 0.0000 0.0000 0.0000 +STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +SIZE 0.0000 0.0000 0.0000 0.0000 +ZERO -9.18766 0.00000 +BACK 152.7 1.429 37.24 12.11 19.18 3.348 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +BACK 8.737 0.000 0.000 0.000 0.000 0.000 +SIGM 0.000 0.000 0.000 0.000 0.000 0.000 +RFAR 8.167 5.976 3.662 2.663 +RFAC 18.50 11.64 7.133 2.663 5600 +DEVA 0.2776E+05 4.952 1.122 1.917 +RFBR 4.141 5.137 2.266 5.139 +RFBC 5.944 9.357 4.128 5.139 1866 +DEVB 4192. 2.245 1.745 1.856 +BRAG1 2.041 12.696 160.222 100.000 129420.289 1.000 +-------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sum index 166d721e8..3b3b26f77 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 23:10:47.635 + Date: 09/06/2026 Time: 12:42:03.874 => PCR file code: arg_si - => DAT file code: arg_si.dat -> Relative contribution: 1.0000 + => DAT file code: arg_si -> Relative contribution: 1.0000 => Title: Backscattering Bank (2theta= 144.845) Si- Argonne ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -30,12 +30,12 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.329 g/cm3 - => Scor: 1.9644 + => Scor: 1.9643 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 14 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -48,26 +48,26 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 5) 1.000( 0) 8 + Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 0) 1.000( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 5.43134 0.00005 - 5.43134 0.00005 - 5.43134 0.00005 + 5.43134 0.00000 + 5.43134 0.00000 + 5.43134 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => Overall scale factor : 0.675098777 0.002278208 + => Overall scale factor : 0.675084710 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 - 33.041843 0.836443 - 3.554263 0.464078 + 33.041901 0.000000 + 3.554400 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 => T.O.F. Isotropic Gaussian Strain parameter (G-strain): 0.00000 0.00000 @@ -75,7 +75,7 @@ => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize): 0.00000 0.00000 => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.000000 0.000000 - 2.543094 0.093180 + 2.543000 0.000000 0.000000 0.000000 => T.O.F. Lorentzian strain and size parameters (LStr,LSiz): @@ -83,9 +83,9 @@ 0.000000 0.000000 => Direct cell parameters: - 5.431342 0.000049 - 5.431342 0.000049 - 5.431342 0.000049 + 5.431342 0.000000 + 5.431342 0.000000 + 5.431342 0.000000 90.000000 0.000000 90.000000 0.000000 90.000000 0.000000 @@ -102,23 +102,23 @@ => Absorption parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 - => Zero-point: -9.1877 0.0691 + => Zero-point: -9.1877 0.0000 => Cosine Fourier Background Parameters ==> - 152.74 0.72766 - 1.4300 1.2722 - 37.243 1.1148 - 12.115 1.0251 - 19.181 0.99952 - 3.3484 0.83150 - 8.7367 0.57882 + 152.74 0.0000 + 1.4290 0.0000 + 37.243 0.0000 + 12.115 0.0000 + 19.181 0.0000 + 3.3480 0.0000 + 8.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -139,38 +139,38 @@ ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 => Cycle: 1 => MaxCycle: 15 - => N-P+C: 5586 + => N-P+C: 5600 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 8.17 Rwp: 5.98 Rexp: 3.66 Chi2: 2.67 L.S. refinement + => Rp: 8.17 Rwp: 5.98 Rexp: 3.66 Chi2: 2.66 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 18.5 Rwp: 11.6 Rexp: 7.12 Chi2: 2.67 - => Deviance: 0.278E+05 Dev* : 4.965 - => DW-Stat.: 1.1222 DW-exp: 1.9221 - => N-sigma of the GoF: 88.226 + => Rp: 18.5 Rwp: 11.6 Rexp: 7.13 Chi2: 2.66 + => Deviance: 0.278E+05 Dev* : 4.952 + => DW-Stat.: 1.1222 DW-exp: 1.9171 + => N-sigma of the GoF: 87.990 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 1852 + => N-P+C: 1866 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 4.14 Rwp: 5.14 Rexp: 2.26 Chi2: 5.18 L.S. refinement + => Rp: 4.14 Rwp: 5.14 Rexp: 2.27 Chi2: 5.14 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 5.94 Rwp: 9.36 Rexp: 4.11 Chi2: 5.18 - => Deviance: 0.419E+04 Dev* : 2.262 - => DW-Stat.: 1.7451 DW-exp: 1.8710 - => N-sigma of the GoF: 127.120 + => Rp: 5.94 Rwp: 9.36 Rexp: 4.13 Chi2: 5.14 + => Deviance: 0.419E+04 Dev* : 2.245 + => DW-Stat.: 1.7451 DW-exp: 1.8559 + => N-sigma of the GoF: 126.424 - => Global user-weigthed Chi2 (Bragg contrib.): 8.05 + => Global user-weigthed Chi2 (Bragg contrib.): 7.99 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.222( 0.003) Fract(%): 100.00( 0.48) + => Bragg R-factor: 2.04 Vol: 160.222( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 12.7 ATZ: 129420.289 Brindley: 1.0000 - CPU Time: 7.414 seconds - 0.124 minutes + CPU Time: 0.352 seconds + 0.006 minutes - => Run finished at: Date: 06/06/2026 Time: 23:10:55.046 + => Run finished at: Date: 09/06/2026 Time: 12:42:04.228 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sym b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sym index 9e3e6a8ac..cd833abff 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sym +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si.sym @@ -304,29 +304,29 @@ -> Information on Atom: Si at position: 0.12500 0.12500 0.12500 Multiplicity: 8 List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/4,-z+1/4 2 x,1/8,1/8 - Operator 3: -x+1/4,y,-z+1/4 2 1/8,y,1/8 - Operator 4: -x+1/4,-y+1/4,z 2 1/8,1/8,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y+1/4,-z+1/4,x 3+ x,-x+1/4,x - Operator 7: y,-z+1/4,-x+1/4 3+ x,x,-x+1/4 - Operator 8: -y+1/4,z,-x+1/4 3- x,-x+1/4,-x+1/4 - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z+1/4,x,-y+1/4 3- x,x,-x+1/4 - Operator 11: -z+1/4,-x+1/4,y 3+ x,-x+1/4,-x+1/4 - Operator 12: z,-x+1/4,-y+1/4 3- x,-x+1/4,x - Operator 13: y,x,z m x,x,z - Operator 14: -y+1/4,x,-z+1/4 -4- 1/8,1/8,z; 1/8,1/8,1/8 - Operator 15: y,-x+1/4,-z+1/4 -4+ 1/8,1/8,z; 1/8,1/8,1/8 - Operator 16: -y+1/4,-x+1/4,z m x,-x+1/4,z - Operator 17: z,y,x m x,y,x - Operator 18: -z+1/4,-y+1/4,x -4+ 1/8,y,1/8; 1/8,1/8,1/8 - Operator 19: -z+1/4,y,-x+1/4 m x,y,-x+1/4 - Operator 20: z,-y+1/4,-x+1/4 -4- 1/8,y,1/8; 1/8,1/8,1/8 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z+1/4,-y+1/4 m x,y,-y+1/4 - Operator 23: -x+1/4,-z+1/4,y -4- x,1/8,1/8; 1/8,1/8,1/8 - Operator 24: -x+1/4,z,-y+1/4 -4+ x,1/8,1/8; 1/8,1/8,1/8 + Operator 2: x,-y+1/4,-z+1/4 2 x,1/8,1/8 + Operator 3: -x+1/4,y,-z+1/4 2 1/8,y,1/8 + Operator 4: -x+1/4,-y+1/4,z 2 1/8,1/8,z + Operator 5: y,z,x 3- x,x,x + Operator 6: -y+1/4,-z+1/4,x 3+ x,-x+1/4,x + Operator 7: y,-z+1/4,-x+1/4 3+ x,x,-x+1/4 + Operator 8: -y+1/4,z,-x+1/4 3- x,-x+1/4,-x+1/4 + Operator 9: z,x,y 3+ x,x,x + Operator 10: -z+1/4,x,-y+1/4 3- x,x,-x+1/4 + Operator 11: -z+1/4,-x+1/4,y 3+ x,-x+1/4,-x+1/4 + Operator 12: z,-x+1/4,-y+1/4 3- x,-x+1/4,x + Operator 13: y,x,z m x,x,z + Operator 14: -y+1/4,x,-z+1/4 -4- 1/8,1/8,z; 1/8,1/8,1/8 + Operator 15: y,-x+1/4,-z+1/4 -4+ 1/8,1/8,z; 1/8,1/8,1/8 + Operator 16: -y+1/4,-x+1/4,z m x,-x+1/4,z + Operator 17: z,y,x m x,y,x + Operator 18: -z+1/4,-y+1/4,x -4+ 1/8,y,1/8; 1/8,1/8,1/8 + Operator 19: -z+1/4,y,-x+1/4 m x,y,-x+1/4 + Operator 20: z,-y+1/4,-x+1/4 -4- 1/8,y,1/8; 1/8,1/8,1/8 + Operator 21: x,z,y m x,y,y + Operator 22: x,-z+1/4,-y+1/4 m x,y,-y+1/4 + Operator 23: -x+1/4,-z+1/4,y -4- x,1/8,1/8; 1/8,1/8,1/8 + Operator 24: -x+1/4,z,-y+1/4 -4+ x,1/8,1/8; 1/8,1/8,1/8 Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si1.sub b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si1.sub index 1e04d9655..e7bef243c 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si1.sub +++ b/docs/docs/verification/fullprof/pd-neut-tof_jvd_si/arg_si1.sub @@ -1,4 +1,4 @@ - 2009.1877 5.00000030004.1875 ! Phase No: 1 Standard-Si + 2009.1876 5.00000030004.1875 ! Phase No: 1 Standard-Si 4 2 1 2 3 1 3 9 9 6 2 7 3 2 1 4 4 12 3 4 12 2 0 0 6 7 17 7 1 7 @@ -15,7 +15,7 @@ 3 17 18 3 1 1 8 53 40 7 19 51 18 3 1 2 14 55 27 7 46 115 40 5 2 1 6 38 35 7 - 5 26 25 5 1 1 1 11 62 49 + 5 27 25 5 1 1 1 11 62 49 11 12 87 114 29 5 2 1 3 32 80 33 6 3 12 12 3 1 1 1 1 10 43 30 7 4 30 95 52 11 @@ -54,7 +54,7 @@ 1 1 1 1 1 1 1 1 1 2 2 3 5 9 35 164 381 417 296 185 114 70 44 27 18 12 8 6 5 5 - 6 7 10 30 147 436 600 482 314 197 + 6 7 10 30 147 436 600 482 314 198 124 78 49 31 20 13 9 6 4 3 2 2 1 0 0 0 0 0 0 0 1 1 1 1 1 2 2 4 11 53 @@ -114,7 +114,7 @@ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 3 3 3 3 4 4 5 5 6 - 7 9 10 12 16 20 28 52 135 373 + 7 9 10 12 15 20 28 52 135 373 827 1339 1598 1525 1285 1030 814 642 505 398 313 247 194 153 121 96 76 60 48 38 31 24 20 16 13 11 9 7 0 0 @@ -125,7 +125,7 @@ 3 4 4 4 5 5 5 6 7 7 8 9 10 12 13 16 18 22 27 33 44 68 141 374 929 1817 2663 3000 2802 2358 - 1903 1516 1205 956 759 602 478 380 302 241 + 1903 1516 1204 956 759 602 478 380 302 240 192 153 122 98 79 63 51 41 34 28 23 19 16 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -144,8 +144,8 @@ 0 0 0 0 0 0 0 0 0 0 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 10 12 - 14 16 19 23 29 38 59 121 292 665 - 1261 1897 2275 2275 2019 1681 1365 1099 883 709 + 14 16 19 23 29 38 59 121 291 665 + 1261 1897 2275 2275 2019 1682 1365 1099 883 709 570 458 368 296 238 192 154 125 101 82 66 54 44 36 30 25 20 17 14 12 10 9 7 0 0 0 0 0 0 0 @@ -161,7 +161,7 @@ 0 0 0 0 0 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 7 8 9 11 12 15 - 18 22 30 50 102 232 488 874 1283 1547 + 18 22 30 50 102 231 488 874 1283 1546 1582 1442 1225 1007 818 662 535 432 349 282 228 185 149 121 98 80 65 53 43 36 29 24 20 17 14 12 10 8 7 6 @@ -245,7 +245,7 @@ 14 15 16 16 17 18 19 20 22 23 24 26 28 30 32 34 37 40 44 48 53 58 64 71 80 90 103 118 139 167 - 213 299 475 834 1515 2666 4355 6465 8636 10357 + 213 299 475 834 1515 2665 4354 6465 8636 10356 11221 11140 10315 9071 7707 6415 5284 4332 3546 2902 2376 1946 1595 1309 1076 885 729 602 498 413 343 286 240 201 170 144 122 104 90 77 @@ -426,11 +426,11 @@ 44 46 48 51 53 55 58 61 64 68 71 75 80 84 89 95 101 108 116 124 133 144 155 168 183 200 220 244 274 313 - 367 446 567 759 1062 1532 2237 3252 4641 6440 + 367 446 567 759 1062 1532 2237 3251 4641 6440 8632 11128 13760 16289 18442 19973 20722 20653 19844 18454 - 16681 14718 12731 10843 9130 7625 6337 5251 4347 3599 + 16680 14717 12731 10843 9129 7625 6336 5251 4347 3599 2982 2475 2058 1715 1433 1200 1009 851 720 612 - 523 448 386 335 291 255 225 199 177 158 + 522 448 386 334 291 255 225 199 177 158 143 129 117 107 99 91 84 78 73 68 64 61 57 54 51 49 46 44 42 41 39 37 36 34 33 32 31 30 29 28 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.fou b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.fou index 9613de1bd..2c027099d 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.fou +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.fou @@ -1,17 +1,17 @@ - Phase No.: 1 Pr2NiO4:Sr + Phase No.: 1 Pr2NiO4:Sr 2 0 0 52.82 0.09 4 0 0 111.89 0.11 6 0 0 29.67 0.11 - 0 2 0 53.06 0.07 + 0 2 0 53.06 0.06 2 2 0 128.32 0.13 4 2 0 37.06 0.08 6 2 0 94.86 0.09 0 4 0 114.07 0.11 2 4 0 37.44 0.13 4 4 0 101.46 0.10 - 6 4 0 30.53 0.25 + 6 4 0 30.52 0.25 0 6 0 30.71 0.20 - 2 6 0 94.23 0.09 + 2 6 0 94.22 0.09 4 6 0 30.73 0.11 1 1 1 30.02 0.08 3 1 1 25.75 0.10 @@ -25,37 +25,37 @@ 1 5 1 20.82 0.15 3 5 1 22.51 0.13 5 5 1 19.50 0.17 - 1 7 1 20.43 0.17 + 1 7 1 20.43 0.16 3 7 1 18.79 0.47 0 0 2 39.64 0.09 - 2 0 2 23.89 0.15 + 2 0 2 23.89 0.14 4 0 2 46.90 0.10 - 6 0 2 9.30 0.35 + 6 0 2 9.30 0.34 0 2 2 24.18 0.10 2 2 2 44.65 0.07 4 2 2 13.95 0.28 6 2 2 46.32 0.19 - 0 4 2 46.77 0.18 - 2 4 2 14.50 0.23 + 0 4 2 46.77 0.19 + 2 4 2 14.50 0.22 4 4 2 45.20 0.07 - 6 4 2 8.73 0.36 - 0 6 2 9.90 0.35 + 6 4 2 8.73 0.35 + 0 6 2 9.90 0.34 2 6 2 46.19 0.07 - 4 6 2 9.43 0.35 + 4 6 2 9.43 0.34 1 1 3 24.18 0.10 3 1 3 32.76 0.14 - 5 1 3 37.42 0.08 + 5 1 3 37.42 0.09 7 1 3 38.07 0.12 - 1 3 3 32.41 0.08 + 1 3 3 32.41 0.09 3 3 3 33.56 0.09 5 3 3 37.79 0.08 - 7 3 3 33.23 0.21 - 1 5 3 36.91 0.08 + 7 3 3 33.23 0.22 + 1 5 3 36.91 0.09 3 5 3 37.33 0.08 5 5 3 31.90 0.10 1 7 3 37.85 0.08 3 7 3 33.72 0.10 - 0 0 4 30.64 0.11 + 0 0 4 30.64 0.12 2 0 4 41.67 0.10 4 0 4 35.45 0.12 6 0 4 26.03 0.13 @@ -69,8 +69,8 @@ 6 4 4 23.23 0.16 0 6 4 26.12 0.13 2 6 4 35.20 0.09 - 4 6 4 23.00 0.26 - 1 1 5 62.71 0.06 + 4 6 4 23.00 0.25 + 1 1 5 62.70 0.06 3 1 5 54.38 0.12 5 1 5 44.93 0.07 7 1 5 39.59 0.12 @@ -89,47 +89,47 @@ 6 0 6 25.20 0.22 0 2 6 45.70 0.07 2 2 6 98.86 0.11 - 4 2 6 31.43 0.20 + 4 2 6 31.43 0.19 6 2 6 73.97 0.09 0 4 6 87.49 0.09 - 2 4 6 31.94 0.10 + 2 4 6 31.94 0.09 4 4 6 79.74 0.09 6 4 6 25.82 0.18 - 0 6 6 25.50 0.21 + 0 6 6 25.50 0.20 2 6 6 74.15 0.12 4 6 6 25.82 0.23 1 1 7 10.19 0.26 - 3 1 7 9.09 0.41 - 5 1 7 8.22 0.54 - 7 1 7 8.96 0.55 - 1 3 7 9.21 0.30 + 3 1 7 9.09 0.40 + 5 1 7 8.22 0.53 + 7 1 7 8.96 0.54 + 1 3 7 9.21 0.29 3 3 7 7.46 0.34 5 3 7 9.29 0.35 - 1 5 7 8.22 1.24 - 3 5 7 9.43 0.32 - 5 5 7 8.27 1.28 - 1 7 7 9.85 0.62 + 1 5 7 8.22 1.22 + 3 5 7 9.43 0.31 + 5 5 7 8.27 1.27 + 1 7 7 9.85 0.61 0 0 8 54.04 0.09 - 2 0 8 5.00 1.23 + 2 0 8 5.00 1.05 4 0 8 62.30 0.10 - 6 0 8 9.20 4.25 - 0 2 8 5.25 0.81 - 2 2 8 58.60 0.07 - 4 2 8 6.35 3.30 + 6 0 8 9.20 4.40 + 0 2 8 5.25 0.70 + 2 2 8 58.59 0.07 + 4 2 8 6.35 3.64 6 2 8 59.39 0.12 0 4 8 61.10 0.14 - 2 4 8 6.25 0.74 - 4 4 8 58.92 0.15 - 0 6 8 9.51 1.07 + 2 4 8 6.25 0.81 + 4 4 8 58.91 0.15 + 0 6 8 9.51 1.11 2 6 8 58.88 0.16 - 1 1 9 4.31 2.25 - 3 1 9 11.81 0.38 - 5 1 9 17.41 0.20 - 1 3 9 10.67 0.31 - 3 3 9 13.84 0.29 + 1 1 9 4.31 2.95 + 3 1 9 11.81 0.40 + 5 1 9 17.41 0.21 + 1 3 9 10.67 0.33 + 3 3 9 13.84 0.31 5 3 9 18.19 0.20 - 1 5 9 16.78 0.20 - 3 5 9 17.60 0.20 + 1 5 9 16.78 0.21 + 3 5 9 17.60 0.21 0 0 10 25.73 0.16 2 0 10 17.93 0.25 4 0 10 26.79 0.11 @@ -138,62 +138,62 @@ 2 2 10 26.70 0.12 4 2 10 13.40 0.76 6 2 10 26.43 0.13 - 0 4 10 26.48 0.18 + 0 4 10 26.47 0.18 2 4 10 13.86 0.40 4 4 10 27.51 0.12 0 6 10 11.62 0.84 2 6 10 26.65 0.13 1 1 11 77.54 0.08 3 1 11 68.12 0.07 - 5 1 11 56.88 0.13 + 5 1 11 56.88 0.12 1 3 11 68.84 0.07 3 3 11 62.96 0.07 5 3 11 56.93 0.07 1 5 11 57.02 0.07 3 5 11 57.26 0.07 0 0 12 66.01 0.09 - 2 0 12 16.24 0.39 + 2 0 12 16.24 0.37 4 0 12 50.60 0.13 - 6 0 12 3.84 3.39 - 0 2 12 16.70 0.18 + 6 0 12 3.84 3.20 + 0 2 12 16.70 0.17 2 2 12 57.48 0.07 - 4 2 12 8.73 0.34 + 4 2 12 8.73 0.32 0 4 12 50.68 0.07 - 2 4 12 8.81 0.33 + 2 4 12 8.81 0.31 4 4 12 45.48 0.11 - 0 6 12 5.47 1.36 + 0 6 12 5.47 1.29 1 1 13 13.20 0.28 3 1 13 13.68 0.27 5 1 13 13.41 0.33 1 3 13 13.53 0.28 3 3 13 12.03 0.46 1 5 13 14.15 0.81 - 0 0 14 34.50 0.08 - 2 0 14 10.84 0.29 + 0 0 14 34.50 0.09 + 2 0 14 10.84 0.30 4 0 14 44.43 0.13 - 0 2 14 10.02 0.29 - 2 2 14 40.24 0.08 - 4 2 14 17.81 0.55 + 0 2 14 10.02 0.31 + 2 2 14 40.24 0.09 + 4 2 14 17.81 0.57 0 4 14 43.90 0.08 - 2 4 14 17.56 0.23 + 2 4 14 17.56 0.24 0 6 14 20.82 0.29 - 1 1 15 18.10 0.28 - 3 1 15 11.11 0.30 - 1 3 15 11.40 0.29 - 3 3 15 7.86 0.64 + 1 1 15 18.10 0.27 + 3 1 15 11.11 0.28 + 1 3 15 11.40 0.28 + 3 3 15 7.86 0.61 0 0 16 43.04 0.09 2 0 16 13.74 0.42 - 0 2 16 14.82 1.23 + 0 2 16 14.82 1.22 2 2 16 41.53 0.09 0 4 16 38.81 0.13 - 0 6 16 11.02 0.51 + 0 6 16 11.02 0.50 1 1 17 62.81 0.08 0 0 18 24.56 0.14 - 0 2 18 7.72 0.91 - 0 4 18 16.65 0.35 - 0 6 18 5.43 11.33 - 0 0 20 8.33 0.68 - 0 2 20 6.73 1.54 - 0 4 20 17.20 0.47 + 0 2 18 7.72 0.86 + 0 4 18 16.65 0.34 + 0 6 18 5.43 9.83 + 0 0 20 8.33 0.73 + 0 2 20 6.73 1.38 + 0 4 20 17.20 0.49 0 0 22 46.75 0.13 0 2 22 39.29 0.15 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.ins b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.ins index 1a32ab238..103fca865 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.ins +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.ins @@ -6,7 +6,7 @@ SYMM x,-y,-z SYMM -x,y,-z SYMM -x,-y,z SFAC PR NI O -UNIT 64 32 132 +UNIT 64 32 134 HKLF 3 OMIT L.S. 3 @@ -14,15 +14,15 @@ WGHT 0.000 FMAP 2 -3 28 60 0 GRID -2 -2 -2 2 2 2 FVAR 1.0 -Pr 1 0.50000 0.50000 0.35973 10.25000 0.01056 0.01054 = +Pr 1 0.50000 0.50000 0.35973 10.25000 0.01056 0.01055 = 0.00663 0.00000 0.00000 0.00000 Ni 2 0.00000 0.00000 0.00000 10.12500 0.00416 0.00416 = 0.01192 0.00000 0.00000 0.00000 O1 3 0.25000 0.25000 0.00000 10.25000 0.00744 0.00743 = - 0.03260 0.00000 -0.00208 0.00000 -O2 3 0.00000 0.00000 0.17385 10.17535 0.02551 0.02548 = - 0.00352 0.00000 0.00000 0.00000 -Oi 3 0.25000 0.25000 0.25000 10.01866 0.01553 0.01748 = - 0.00772 0.00000 0.00000 0.00000 + 0.03261 0.00000 -0.00208 0.00000 +O2 3 0.00000 0.00000 0.17385 10.18074 0.02552 0.02549 = + 0.00355 0.00000 0.00000 0.00000 +Oi 3 0.25000 0.25000 0.25000 10.01866 0.01536 0.01747 = + 0.00789 0.00000 0.00000 0.00000 Od 3 0.07347 0.07347 0.17349 10.07465 0.02931 END diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out index 53d5ec16a..118909690 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 20:12:49.197 + Date: 09/06/2026 Time: 12:42:05.090 => PCR file code: prnio - => DAT file code: prnio.dat -> Relative contribution: 1.0000 + => DAT file code: prnio -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -25,10 +25,10 @@ => Relaxation factors ==> for coordinates: 1.00 => for anisotropic temperature factors: 1.00 => EPS-value for convergence: 0.2 - => Number of Least-Squares parameters varied: 20 + => Number of Least-Squares parameters varied: 0 -------------------------------------------------------------------------------- => Phase No. 1 - Pr2NiO4:Sr + Pr2NiO4:Sr -------------------------------------------------------------------------------- =>-------> Pattern# 1 => Integrated intensities or Flipping Ratios as observations for phase: 1 @@ -154,45 +154,45 @@ Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Pr PR 0.50000 0.50000 0.35973 0.00000 2.00000 0 0 0 8 - Codes: 0.00000 0.00000 51.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00710 0.00710 0.00084 0.00000 0.00000 0.00000 - Codes: 21.00000 21.00000 141.00000 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ni NI 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 0 4 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00280 0.00280 0.00151 0.00000 0.00000 0.00000 - Codes: 31.00000 31.00000 151.00000 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 O 0.25000 0.25000 0.00000 0.00000 2.00000 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00500 0.00500 0.00413 -0.00140 0.00000 0.00000 - Codes: 101.00000 101.00000 111.00000 181.00000 0.00000 0.00000 - O2 O 0.00000 0.00000 0.17385 0.00000 1.40277 0 0 0 8 - Codes: 0.00000 0.00000 61.00000 0.00000 -84.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + O2 O 0.00000 0.00000 0.17385 0.00000 1.44593 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.01716 0.01716 0.00045 0.00000 0.00000 0.00000 - Codes: 41.00000 41.00000 121.00000 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Oi O 0.25000 0.25000 0.25000 0.00000 0.14931 0 0 0 8 - Codes: 0.00000 0.00000 0.00000 0.00000 81.00000 - Betas: 0.01044 0.01177 0.00098 0.00000 0.00000 0.00000 - Codes: 191.00000 201.00000 161.00000 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.01033 0.01176 0.00100 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Od O 0.07347 0.07347 0.17349 2.31435 0.59723 0 0 0 32 - Codes: 91.00000 91.00000 71.00000 131.00000 84.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION + => It is assumed that THE FIRST GIVEN SITE plus all the other atoms + occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 8.0000 + The phase contains sites partially occupied -> Atom: PR , Chemical element: PR Atomic Mass: 140.9077 -> Atom: NI , Chemical element: NI Atomic Mass: 58.7000 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The given value of ATZ is 104166.89 the program has calculated: 104166.88 + => The given value of ATZ is 104343.66 the program has calculated: 104343.66 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: - 8.0000 PR + 4.0000 NI + 8.0000 O + 5.6111 O + 0.5972 O + 2.3889 O + 8.0000 PR + 4.0000 NI + 8.0000 O + 5.7837 O + 0.5972 O + 2.3889 O => The normalized site occupation numbers in % are: - 100.0000 Pr : 100.0000 Ni : 100.0000 O1 : 70.1385 O2 : 7.4655 Oi : 7.4654 Od - => The density (volumic mass) of the compound is: 7.381 g/cm3 + 100.0000 Pr : 100.0000 Ni : 100.0000 O1 : 72.2965 O2 : 7.4655 Oi : 7.4654 Od + => The density (volumic mass) of the compound is: 7.393 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 @@ -205,9 +205,9 @@ ==> CODEWORDS FOR Scale and Extinction PARAMETERS for Pattern 1 - => Scale factors ( 1: 6): 11.000 0.000 0.000 0.000 0.000 0.000 + => Scale factors ( 1: 6): 0.000 0.000 0.000 0.000 0.000 0.000 - => Extinction parameters: 171.000 0.000 0.000 0.000 0.000 0.000 0.000 + => Extinction parameters: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 => Cell constraints according to Laue symmetry: mmm @@ -266,62 +266,37 @@ PR 0.4580 NI 1.0300 O 0.5803 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale1 0.62980004E-01 - -> Parameter number 2 -> Symbolic Name: bet11_Pr 0.71000000E-02 - -> Parameter number 3 -> Symbolic Name: bet11_Ni 0.27999999E-02 - -> Parameter number 4 -> Symbolic Name: bet11_O2 0.17160000E-01 - -> Parameter number 5 -> Symbolic Name: Z_Pr 0.35973001 - -> Parameter number 6 -> Symbolic Name: Z_O2 0.17385000 - -> Parameter number 7 -> Symbolic Name: Z_Od 0.17349000 - -> Parameter number 8 -> Symbolic Name: Occ_O2 0.14930999 - -> Parameter number 9 -> Symbolic Name: X_Od 0.73469996E-01 - -> Parameter number 10 -> Symbolic Name: bet11_O1 0.49999999E-02 - -> Parameter number 11 -> Symbolic Name: bet33_O1 0.41299998E-02 - -> Parameter number 12 -> Symbolic Name: bet33_O2 0.44999999E-03 - -> Parameter number 13 -> Symbolic Name: Biso_Od 2.3143499 - -> Parameter number 14 -> Symbolic Name: bet33_Pr 0.83999999E-03 - -> Parameter number 15 -> Symbolic Name: bet33_Ni 0.15100000E-02 - -> Parameter number 16 -> Symbolic Name: bet33_Oi 0.98000001E-03 - -> Parameter number 17 -> Symbolic Name: Ext1 0.10540000E-03 - -> Parameter number 18 -> Symbolic Name: bet12_O1 -0.14000000E-02 - -> Parameter number 19 -> Symbolic Name: bet11_Oi 0.10440000E-01 - -> Parameter number 20 -> Symbolic Name: bet22_Oi 0.11770000E-01 => No optimization for routine tasks - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Pr2NiO4:Sr - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Pr2NiO4:Sr + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973-0.00000 0.00008 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 + Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385-0.00000 0.00010 0.00000 0.00000 0.00000 1.40277-0.00000 0.04182 - Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.01045 - Od 0.07347-0.00000 0.00135 0.07347-0.00000 0.00135 0.17349-0.00000 0.00065 2.31435-0.00000 0.14936 0.59723 0.00000 0.04182 + O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 1.44593 0.00000 0.00000 + Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.00000 + Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.59723 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Pr 0.007098 -0.000002 0.000170 0.007098 -0.000002 0.000170 0.000840 0.000000 0.000039 + Pr 0.007100 0.000000 0.000000 0.007100 0.000000 0.000000 0.000840 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Ni 0.002799 -0.000001 0.000127 0.002799 -0.000001 0.000127 0.001510 -0.000000 0.000030 + Ni 0.002800 0.000000 0.000000 0.002800 0.000000 0.000000 0.001510 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - O1 0.005001 0.000001 0.000160 0.005001 0.000001 0.000160 0.004129 -0.000001 0.000052 - -0.001397 0.000003 0.000144 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - O2 0.017157 -0.000003 0.000407 0.017157 -0.000003 0.000407 0.000446 -0.000004 0.000056 + O1 0.005000 0.000000 0.000000 0.005000 0.000000 0.000000 0.004130 0.000000 0.000000 + -0.001400 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + O2 0.017160 0.000000 0.000000 0.017160 0.000000 0.000000 0.000450 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Oi 0.010444 0.000004 0.003705 0.011770 0.000000 0.003617 0.000978 -0.000002 0.000461 + Oi 0.010330 0.000000 0.000000 0.011760 0.000000 0.000000 0.001000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Od 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -329,7 +304,7 @@ ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.062978 -0.000002 0.000566 + 0.062980 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -338,7 +313,7 @@ => Extinction Parameters: - 0.000105 -0.000000 0.002144 + 0.000105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -350,53 +325,53 @@ => Lambda/2 param: 0.000000 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 9.96 + => Global user-weigthed Chi2 (Bragg contrib.): 10.9 => ---------> Pattern# 1 => Phase: 1 - => RF2 -factor : 2.90 - => RF2w-factor : 4.36 - => RF -factor : 2.08 - => Chi2(Intens): 9.96 + => RF2 -factor : 3.21 + => RF2w-factor : 4.78 + => RF -factor : 2.26 + => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: Pr2NiO4:Sr - --------------------------------------------------------------------------------------- + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Pr2NiO4:Sr + ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00008 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 + Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00010 0.00000 0.00000 0.00000 1.40277 0.00000 0.04182 - Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.01045 - Od 0.07347 0.00000 0.00135 0.07347 0.00000 0.00135 0.17349 0.00000 0.00065 2.31435 0.00000 0.14936 0.59723 0.00000 0.04182 + O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 1.44593 0.00000 0.00000 + Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.00000 + Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.59723 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Pr 0.007098 0.000000 0.000170 0.007098 0.000000 0.000170 0.000840 0.000000 0.000039 + Pr 0.007100 0.000000 0.000000 0.007100 0.000000 0.000000 0.000840 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) 0.01056 ---- 1.00000 0.00000 0.00000 - 0.01054 ---- 0.00000 1.00000 0.00000 + 0.01055 ---- 0.00000 1.00000 0.00000 0.00663 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0092 - Isotropic temperature factor Bequiv(A**2): 0.7298 + Isotropic temperature factor Bequiv(A**2): 0.7299 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.10274 ---- 0.000 90.000 90.000 - 0.10268 ---- 90.000 0.000 90.000 - 0.08144 ---- 90.000 90.000 0.000 + 0.10275 ---- 0.000 90.000 90.000 + 0.10269 ---- 90.000 0.000 90.000 + 0.08143 ---- 90.000 90.000 0.000 - Ni 0.002799 0.000000 0.000127 0.002799 0.000000 0.000127 0.001510 0.000000 0.000030 + Ni 0.002800 0.000000 0.000000 0.002800 0.000000 0.000000 0.001510 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) @@ -405,60 +380,60 @@ 0.01192 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0067 - Isotropic temperature factor Bequiv(A**2): 0.5327 + Isotropic temperature factor Bequiv(A**2): 0.5328 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.06452 ---- 0.000 90.000 90.000 - 0.06448 ---- 90.000 0.000 90.000 - 0.10917 ---- 90.000 90.000 0.000 + 0.06453 ---- 0.000 90.000 90.000 + 0.06449 ---- 90.000 0.000 90.000 + 0.10918 ---- 90.000 90.000 0.000 - O1 0.005001 0.000000 0.000160 0.005001 0.000000 0.000160 0.004129 0.000000 0.000052 - -0.001397 0.000000 0.000144 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + O1 0.005000 0.000000 0.000000 0.005000 0.000000 0.000000 0.004130 0.000000 0.000000 + -0.001400 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) 0.00951 ---- 0.70785 -0.70636 0.00000 - 0.00536 ---- -0.70636 -0.70785 0.00000 - 0.03260 ---- 0.00000 0.00000 1.00000 + 0.00535 ---- -0.70636 -0.70785 0.00000 + 0.03261 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0158 - Isotropic temperature factor Bequiv(A**2): 1.2491 + Isotropic temperature factor Bequiv(A**2): 1.2493 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.09751 ---- 44.939 134.939 90.000 - 0.07319 ---- 134.939 135.061 90.000 - 0.18055 ---- 90.000 90.000 0.000 + 0.09753 ---- 44.940 134.940 90.000 + 0.07314 ---- 134.940 135.060 90.000 + 0.18057 ---- 90.000 90.000 0.000 - O2 0.017157 0.000000 0.000407 0.017157 0.000000 0.000407 0.000446 0.000000 0.000056 + O2 0.017160 0.000000 0.000000 0.017160 0.000000 0.000000 0.000450 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) - 0.02551 ---- 1.00000 0.00000 0.00000 - 0.02548 ---- 0.00000 1.00000 0.00000 - 0.00352 ---- 0.00000 0.00000 1.00000 + 0.02552 ---- 1.00000 0.00000 0.00000 + 0.02549 ---- 0.00000 1.00000 0.00000 + 0.00355 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0182 - Isotropic temperature factor Bequiv(A**2): 1.4349 + Isotropic temperature factor Bequiv(A**2): 1.4359 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.15973 ---- 0.000 90.000 90.000 - 0.15963 ---- 90.000 0.000 90.000 - 0.05935 ---- 90.000 90.000 0.000 + 0.15974 ---- 0.000 90.000 90.000 + 0.15965 ---- 90.000 0.000 90.000 + 0.05960 ---- 90.000 90.000 0.000 - Oi 0.010444 0.000000 0.003705 0.011770 0.000000 0.003617 0.000978 0.000000 0.000461 + Oi 0.010330 0.000000 0.000000 0.011760 0.000000 0.000000 0.001000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) - 0.01553 ---- 1.00000 0.00000 0.00000 - 0.01748 ---- 0.00000 1.00000 0.00000 - 0.00772 ---- 0.00000 0.00000 1.00000 + 0.01536 ---- 1.00000 0.00000 0.00000 + 0.01747 ---- 0.00000 1.00000 0.00000 + 0.00789 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0136 - Isotropic temperature factor Bequiv(A**2): 1.0721 + Isotropic temperature factor Bequiv(A**2): 1.0718 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.12462 ---- 0.000 90.000 90.000 - 0.13222 ---- 90.000 0.000 90.000 - 0.08788 ---- 90.000 90.000 0.000 + 0.12394 ---- 0.000 90.000 90.000 + 0.13216 ---- 90.000 0.000 90.000 + 0.08885 ---- 90.000 90.000 0.000 Od 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -480,7 +455,7 @@ ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.062978 0.000000 0.000566 + 0.062980 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -489,7 +464,7 @@ => Extinction Parameters: - 0.000105 0.000000 0.002144 + 0.000105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -501,261 +476,241 @@ => Lambda/2 param: 0.000000 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 9.96 + => Global user-weigthed Chi2 (Bragg contrib.): 10.9 => ---------> Pattern# 1 => Phase: 1 - => RF2 -factor : 2.90 - => RF2w-factor : 4.36 - => RF -factor : 2.08 - => Chi2(Intens): 9.96 + => RF2 -factor : 3.21 + => RF2w-factor : 4.78 + => RF -factor : 2.26 + => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: Pr2NiO4:Sr - -------------------------------------------------------------------------------------------------------------- + -------------------------------------------------------------------------------------------------------------------------------------------------------- + Pattern# 1 Phase No.: 1 Phase name: Pr2NiO4:Sr + -------------------------------------------------------------------------------------------------------------------------------------------------------- => F2cal= scale*Corr*F2 h k l ivk cod F2obs F2cal F2cal(mag) Dif/sig Extinction(y) Sinthet/lamb Lambda/2-Contr RMsFx IMsFx RMsFy IMsFy RMsFz IMsFz RMiVx IMiVx RMiVy IMiVy RMiVz IMiVz - 2 0 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+ 0 2 20 0 1 2.8517 2.3326 0.0000 1.1551 1.00000 0.82208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0 4 20 0 1 18.6345 14.8211 0.0000 3.7132 0.99999 0.88212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0 0 22 0 1 137.6091 135.8934 0.0000 0.7537 0.99993 0.88117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0 2 22 0 1 97.2130 91.9142 0.0000 2.8929 0.99996 0.90032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 ----------------------------------------------------- => Phase: 1 - => RF2 -factor : 2.90 - => RF2w-factor : 4.36 - => RF -factor : 2.08 - => Chi2(Intens): 9.96 + => RF2 -factor : 3.21 + => RF2w-factor : 4.78 + => RF -factor : 2.26 + => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale1 0.62978134E-01( +/- 0.56595734E-03 ) - -> Parameter number 2 : bet11_Pr 0.70981560E-02( +/- 0.17018862E-03 ) - -> Parameter number 3 : bet11_Ni 0.27994222E-02( +/- 0.12680328E-03 ) - -> Parameter number 4 : bet11_O2 0.17157231E-01( +/- 0.40693360E-03 ) - -> Parameter number 5 : Z_Pr 0.35972917 ( +/- 0.76749966E-04 ) - -> Parameter number 6 : Z_O2 0.17384885 ( +/- 0.98897144E-04 ) - -> Parameter number 7 : Z_Od 0.17348534 ( +/- 0.65162429E-03 ) - -> Parameter number 8 : Occ_O2 0.14931099 ( +/- 0.10454523E-01 ) - -> Parameter number 9 : X_Od 0.73466040E-01( +/- 0.13494219E-02 ) - -> Parameter number 10 : bet11_O1 0.50007985E-02( +/- 0.16042199E-03 ) - -> Parameter number 11 : bet33_O1 0.41291057E-02( +/- 0.52031999E-04 ) - -> Parameter number 12 : bet33_O2 0.44614339E-03( +/- 0.56099438E-04 ) - -> Parameter number 13 : Biso_Od 2.3143485 ( +/- 0.14935911 ) - -> Parameter number 14 : bet33_Pr 0.84002386E-03( +/- 0.38965209E-04 ) - -> Parameter number 15 : bet33_Ni 0.15096324E-02( +/- 0.29887173E-04 ) - -> Parameter number 16 : bet33_Oi 0.97828743E-03( +/- 0.46055808E-03 ) - -> Parameter number 17 : Ext1 0.10539976E-03( +/- 0.21439791E-02 ) - -> Parameter number 18 : bet12_O1 -0.13965607E-02( +/- 0.14420897E-03 ) - -> Parameter number 19 : bet11_Oi 0.10444383E-01( +/- 0.37046385E-02 ) - -> Parameter number 20 : bet22_Oi 0.11770230E-01( +/- 0.36168250E-02 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ - => Total approximate array memory (dynamic + static): 127459053 bytes + => Total approximate array memory (dynamic + static): 132451053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern @@ -780,7 +735,7 @@ NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase + NCONST = 3500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile @@ -789,7 +744,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.211 seconds - 0.004 minutes + CPU Time: 0.156 seconds + 0.003 minutes - => Run finished at: Date: 06/06/2026 Time: 20:12:49.406 + => Run finished at: Date: 09/06/2026 Time: 12:42:05.243 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr index 105864ec6..a6843d710 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr @@ -1,61 +1,61 @@ COMM Pr2NiO4:Sr Test of Xtal option of FullProf -! Current global Chi2 (Bragg contrib.) = 9.956 -! Files => DAT-file: prnio.dat, PCR-file: prnio +! Current global Chi2 (Bragg contrib.) = 10.88 +! Files => DAT-file: prnio, PCR-file: prnio !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 1 0 4 0 0 1 0 0 0 0 2 0 0 + 2 0 1 0 1 0 4 0 0 -3 0 0 0 0 2 0 0 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 5 0.20 1.00 1.00 1.00 1.00 0.0801 0.100000 89.9000 0.000 0.000 ! ! - 20 !Number of refined parameters + 0 !Number of refined parameters !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.9048 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.2093 !------------------------------------------------------------------------------- - Pr2NiO4:Sr +Pr2NiO4:Sr ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 6 0 0 0.0 0.0 1.0 0 4 0 0 0 104166.891 0 0 0 + 6 0 0 0.0 0.0 1.0 0 4 0 0 0 104343.664 0 0 0 ! ! F m m m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ! beta11 beta22 beta33 beta12 beta13 beta23 /Codes Pr PR 0.50000 0.50000 0.35973 0.00000 2.00000 0 0 2 0 #COLOR magenta - 0.00 0.00 51.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00710 0.00710 0.00084 0.00000 0.00000 0.00000 - 21.00 21.00 141.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 Ni NI 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 2 0 #COLOR green 0.00 0.00 0.00 0.00 0.00 0.00280 0.00280 0.00151 0.00000 0.00000 0.00000 - 31.00 31.00 151.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 O1 O 0.25000 0.25000 0.00000 0.00000 2.00000 0 0 2 0 #conn Ni O 0 1.96 0.00 0.00 0.00 0.00 0.00 0.00500 0.00500 0.00413 -0.00140 0.00000 0.00000 - 101.00 101.00 111.00 181.00 0.00 0.00 -O2 O 0.00000 0.00000 0.17385 0.00000 1.40277 0 0 2 0 - 0.00 0.00 61.00 0.00 -84.00 + 0.00 0.00 0.00 0.00 0.00 0.00 +O2 O 0.00000 0.00000 0.17385 0.00000 1.44593 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 0.01716 0.01716 0.00045 0.00000 0.00000 0.00000 - 41.00 41.00 121.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 Oi O 0.25000 0.25000 0.25000 0.00000 0.14931 0 0 2 0 - 0.00 0.00 0.00 0.00 81.00 - 0.01044 0.01177 0.00098 0.00000 0.00000 0.00000 - 191.00 201.00 161.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 + 0.01033 0.01176 0.00100 0.00000 0.00000 0.00000 + 0.00 0.00 0.00 0.00 0.00 0.00 Od O 0.07347 0.07347 0.17349 2.31435 0.59723 0 0 0 0 - 91.00 91.00 71.00 131.00 84.00 + 0.00 0.00 0.00 0.00 0.00 !-------> Scale, Extinction and Cell Parameters for Pattern # 1 ! Scale Factors ! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 0.6298E-01 0.000 0.000 0.000 0.000 0.000 - 11.00 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 ! Extinction Parameters -! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model - 0.1054E-03 0.000 0.000 0.000 0.000 0.000 0.000 1 - 171.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info +! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model + 0.1054E-03 0.000 0.000 0.000 0.000 0.000 0.000 1 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info 5.417799 5.414600 12.483399 90.000000 90.000000 90.000000 #box -0.26 1.26 -0.26 1.26 -0.26 1.26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! x-Lambda/2 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf index 0b9504fb6..77bdcefe7 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf @@ -1,200 +1,200 @@ Pr2NiO4:Sr Test of Xtal option of FullProf Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.08011 98.93 99.36 1.16 -0.37 0 0 2 0 - 0.13656 56.77 55.84 0.57 1.62 1 1 1 0 - 0.16021 59.10 58.76 0.85 0.41 0 0 4 0 - 0.17743 36.82 37.50 0.45 -1.50 1 1 3 0 - 0.18458 175.68 173.70 2.02 0.98 2 0 0 0 - 0.18469 177.25 173.79 1.44 2.40 0 2 0 0 - 0.20121 35.95 35.22 0.65 1.13 2 0 2 0 - 0.20131 36.81 35.26 0.46 3.37 0 2 2 0 - 0.23906 247.55 243.40 1.97 2.11 1 1 5 0 - 0.24032 709.66 762.84 7.43 -7.15 0 0 6 0 - 0.24441 109.35 106.25 1.39 2.23 2 0 4 0 - 0.24449 110.03 106.18 1.33 2.91 0 2 4 0 - 0.26111 1035.94 971.97 11.20 5.71 2 2 0 0 - 0.27312 125.56 123.83 1.12 1.55 2 2 2 0 - 0.29459 41.75 41.71 0.52 0.07 3 1 1 0 - 0.29473 42.13 41.71 0.53 0.78 1 3 1 0 - 0.30302 128.85 129.78 1.63 -0.58 2 0 6 0 - 0.30309 131.52 129.70 1.17 1.55 0 2 6 0 - 0.30634 73.60 69.92 0.76 4.87 2 2 4 0 - 0.30928 6.54 5.63 0.20 4.51 1 1 7 0 - 0.31563 67.58 67.00 1.20 0.48 3 1 3 0 - 0.31575 66.16 67.00 0.70 -1.19 1 3 3 0 - 0.32043 183.91 188.98 2.19 -2.31 0 0 8 0 - 0.35396 186.24 189.63 2.90 -1.17 3 1 5 0 - 0.35407 190.14 189.63 3.13 0.16 1 3 5 0 - 0.35487 615.24 603.33 8.32 1.43 2 2 6 0 - 0.36915 787.99 788.11 8.39 -0.01 4 0 0 0 - 0.36937 818.96 787.43 6.14 5.14 0 4 0 0 - 0.36979 1.57 0.74 0.17 5.01 2 0 8 0 - 0.36984 1.74 0.73 0.12 8.71 0 2 8 0 - 0.37775 138.53 142.67 1.79 -2.32 4 0 2 0 - 0.37796 137.75 142.96 3.27 -1.60 0 4 2 0 - 0.38339 1.17 0.52 0.22 2.92 1 1 9 0 - 0.39370 33.16 33.23 0.51 -0.13 3 3 1 0 - 0.40053 41.70 41.95 0.83 -0.30 0 0 10 0 - 0.40242 79.15 78.62 1.22 0.44 4 0 4 0 - 0.40262 78.00 78.40 0.85 -0.47 0 4 4 0 - 0.40471 5.20 4.74 0.26 1.80 3 1 7 0 - 0.40481 5.34 4.74 0.19 3.14 1 3 7 0 - 0.40968 70.94 70.50 0.81 0.54 3 3 3 0 - 0.41278 86.51 90.93 0.93 -4.76 4 2 0 0 - 0.41292 88.28 91.10 1.44 -1.97 2 4 0 0 - 0.41334 216.20 217.59 1.85 -0.75 2 2 8 0 - 0.42048 12.25 13.47 0.46 -2.66 4 2 2 0 - 0.42062 13.25 13.53 0.38 -0.74 2 4 2 0 - 0.43989 151.09 157.77 1.40 -4.77 3 3 5 0 - 0.44049 488.22 485.92 5.40 0.43 4 0 6 0 - 0.44067 481.95 486.45 3.77 -1.19 0 4 6 0 - 0.44102 20.24 18.60 0.62 2.66 2 0 10 0 - 0.44106 21.02 18.63 0.43 5.55 0 2 10 0 - 0.44278 64.28 65.65 0.76 -1.80 4 2 4 0 - 0.44291 64.70 65.50 0.82 -0.98 2 4 4 0 - 0.45952 378.59 376.09 2.14 1.17 1 1 11 0 - 0.46382 8.78 6.42 0.36 6.55 3 1 9 0 - 0.46390 7.17 6.42 0.26 2.86 1 3 9 0 - 0.47229 26.74 26.43 0.53 0.58 5 1 1 0 - 0.47255 27.30 26.43 0.50 1.74 1 5 1 0 - 0.47764 62.20 67.02 1.60 -3.01 4 2 6 0 - 0.47776 64.26 66.88 0.79 -3.35 2 4 6 0 - 0.47812 44.89 43.83 0.64 1.66 2 2 10 0 - 0.48064 274.38 269.45 3.24 1.52 0 0 12 0 - 0.48167 3.51 3.75 0.16 -1.56 3 3 7 0 - 0.48569 88.19 93.00 0.96 -5.01 5 1 3 0 - 0.48594 85.80 92.99 0.95 -7.55 1 5 3 0 - 0.48882 244.38 237.56 2.95 2.31 4 0 8 0 - 0.48899 235.10 237.20 4.14 -0.51 0 4 8 0 - 0.51143 127.14 127.85 1.19 -0.60 5 1 5 0 - 0.51167 127.36 127.86 1.89 -0.26 1 5 5 0 - 0.51486 16.62 16.60 0.81 0.02 2 0 12 0 - 0.51490 17.57 16.62 0.38 2.48 0 2 12 0 - 0.52222 648.03 662.59 4.99 -2.92 4 4 0 0 - 0.52255 2.54 1.32 0.76 1.61 4 2 8 0 - 0.52266 2.46 1.34 0.17 6.66 2 4 8 0 - 0.52832 128.65 132.35 1.21 -3.05 4 4 2 0 - 0.52849 292.22 301.19 2.38 -3.77 3 1 11 0 - 0.52856 298.43 301.19 2.43 -1.14 1 3 11 0 - 0.53230 12.06 8.88 0.38 8.33 3 3 9 0 - 0.53681 10.97 9.91 0.37 2.85 1 1 13 0 - 0.53970 32.83 33.21 0.53 -0.71 5 3 1 0 - 0.53985 31.90 33.21 0.53 -2.47 3 5 1 0 - 0.54470 45.21 45.01 0.62 0.32 4 0 10 0 - 0.54485 44.14 45.16 0.99 -1.03 0 4 10 0 - 0.54624 76.92 74.74 0.85 2.57 4 4 4 0 - 0.54698 208.03 210.54 1.98 -1.27 2 2 12 0 - 0.54778 4.25 3.52 0.26 2.81 5 1 7 0 - 0.54800 4.25 3.52 0.60 1.22 1 5 7 0 - 0.55146 89.94 87.36 0.94 2.76 5 3 3 0 - 0.55161 87.76 87.36 0.93 0.44 3 5 3 0 - 0.55373 55.43 51.29 0.73 5.71 6 0 0 0 - 0.55406 59.40 51.62 1.43 5.45 0 6 0 0 - 0.55949 5.45 4.57 0.22 3.96 6 0 2 0 - 0.55982 6.18 4.67 0.24 6.39 0 6 2 0 - 0.56074 74.94 83.11 0.84 -9.73 0 0 14 0 - 0.57426 134.03 134.33 2.22 -0.14 5 3 5 0 - 0.57441 133.73 134.33 1.28 -0.47 3 5 5 0 - 0.57486 400.39 412.43 4.38 -2.75 4 4 6 0 - 0.57516 11.31 11.92 1.11 -0.54 4 2 10 0 - 0.57527 12.09 11.97 0.61 0.20 2 4 10 0 - 0.57644 42.68 41.37 0.71 1.84 6 0 4 0 - 0.57676 42.98 41.09 0.67 2.82 0 6 4 0 - 0.58372 566.52 556.93 4.39 2.18 6 2 0 0 - 0.58399 558.98 556.06 4.36 0.67 2 6 0 0 - 0.58919 135.12 140.71 3.30 -1.69 6 2 2 0 - 0.58946 134.36 141.15 1.29 -5.27 2 6 2 0 - 0.58950 249.58 254.89 2.12 -2.50 3 3 11 0 - 0.59034 7.39 7.22 0.26 0.65 2 0 14 0 - 0.59038 6.33 7.21 0.25 -3.55 0 2 14 0 - 0.59279 19.08 17.23 0.46 4.04 5 1 9 0 - 0.59299 17.74 17.23 0.44 1.16 1 5 9 0 - 0.59691 11.79 10.83 0.39 2.49 3 1 13 0 - 0.59698 11.53 10.83 0.39 1.81 1 3 13 0 - 0.60363 40.00 37.28 1.08 2.51 6 0 6 0 - 0.60393 40.96 37.03 1.01 3.87 0 6 6 0 - 0.60531 77.91 78.86 0.87 -1.09 6 2 4 0 - 0.60557 78.02 78.52 0.88 -0.57 2 6 4 0 - 0.60604 161.26 167.94 2.74 -2.43 4 0 12 0 - 0.60618 161.77 167.66 1.49 -3.96 0 4 12 0 - 0.60686 5.44 5.99 0.25 -2.18 5 3 7 0 - 0.60700 5.60 5.99 0.23 -1.67 3 5 7 0 - 0.61268 218.57 210.83 3.94 1.97 4 4 8 0 - 0.61482 20.62 16.92 0.66 5.65 1 1 15 0 - 0.61856 101.98 101.38 1.08 0.56 2 2 14 0 - 0.63125 344.56 345.41 3.99 -0.21 6 2 6 0 - 0.63151 346.21 346.11 5.38 0.02 2 6 6 0 - 0.63356 4.80 5.83 0.22 -4.62 4 2 12 0 - 0.63365 4.89 5.87 0.22 -4.45 2 4 12 0 - 0.63976 5.34 5.60 2.92 -0.09 6 0 8 0 - 0.64004 5.69 5.69 0.77 0.00 0 6 8 0 - 0.64085 116.66 119.53 1.33 -2.15 0 0 16 0 - 0.64465 203.73 210.26 3.28 -2.00 5 1 11 0 - 0.64484 204.74 210.27 1.82 -3.03 1 5 11 0 - 0.64778 20.84 17.66 0.48 6.58 5 3 9 0 - 0.64790 19.52 17.66 0.48 3.90 3 5 9 0 - 0.65155 9.12 10.25 0.56 -2.01 3 3 13 0 - 0.65381 25.20 23.93 0.52 2.44 7 1 1 0 - 0.65400 23.95 23.88 0.51 0.14 5 5 1 0 - 0.65418 26.30 23.94 0.52 4.52 1 7 1 0 - 0.65813 47.67 44.09 0.69 5.19 4 4 10 0 - 0.66356 91.29 97.65 1.40 -4.53 7 1 3 0 - 0.66374 64.10 62.67 0.81 1.77 5 5 3 0 - 0.66392 90.23 97.63 0.99 -7.46 1 7 3 0 - 0.66562 58.68 57.29 1.83 0.76 6 4 0 0 - 0.66577 59.47 57.44 0.79 2.58 4 6 0 0 - 0.66588 222.11 217.04 3.38 1.50 6 2 8 0 - 0.66612 218.34 216.51 4.33 0.42 2 6 8 0 - 0.66690 11.89 10.49 0.59 2.35 2 0 16 0 - 0.66693 13.83 10.51 1.87 1.78 0 2 16 0 - 0.66794 7.77 7.60 0.29 0.60 3 1 15 0 - 0.66800 8.18 7.60 0.29 2.04 1 3 15 0 - 0.67043 4.80 4.98 0.22 -0.80 6 4 2 0 - 0.67058 5.60 5.03 0.23 2.42 4 6 2 0 - 0.67135 124.32 115.15 1.99 4.62 4 0 14 0 - 0.67147 121.38 115.37 1.23 4.87 0 4 14 0 - 0.68262 98.73 97.44 1.53 0.84 7 1 5 0 - 0.68280 104.89 102.82 1.59 1.30 5 5 5 0 - 0.68298 99.75 97.46 1.08 2.12 1 7 5 0 - 0.68341 8.91 7.49 1.07 1.32 6 0 10 0 - 0.68367 8.50 7.60 0.85 1.06 0 6 10 0 - 0.68463 33.99 33.42 0.67 0.86 6 4 4 0 - 0.68478 33.30 33.30 1.07 0.01 4 6 4 0 - 0.69200 108.60 107.27 1.17 1.14 2 2 16 0 - 0.69331 248.42 243.12 2.45 2.16 1 1 17 0 - 0.69555 204.07 205.74 1.87 -0.90 5 3 11 0 - 0.69567 206.47 205.75 1.89 0.38 3 5 11 0 - 0.69629 19.97 16.39 1.26 2.84 4 2 14 0 - 0.69638 19.41 16.33 0.52 5.89 2 4 14 0 - 0.70184 11.33 10.96 0.46 0.81 5 1 13 0 - 0.70201 12.61 10.96 1.20 1.38 1 5 13 0 - 0.70405 22.13 20.72 0.51 2.77 7 3 1 0 - 0.70434 22.25 20.72 1.28 1.19 3 7 1 0 - 0.70768 41.98 40.78 0.92 1.30 6 4 6 0 - 0.70782 41.98 40.65 1.19 1.11 4 6 6 0 - 0.70792 43.99 44.19 0.71 -0.28 6 2 10 0 - 0.70815 44.72 44.42 0.71 0.42 2 6 10 0 - 0.70973 130.24 140.82 1.95 -5.43 4 4 12 0 - 0.71026 5.05 5.13 0.35 -0.21 7 1 7 0 - 0.71043 4.31 3.96 0.66 0.52 5 5 7 0 - 0.71060 6.11 5.13 0.44 2.27 1 7 7 0 - 0.71311 69.55 73.33 1.93 -1.96 7 3 3 0 - 0.71339 71.62 73.33 0.90 -1.90 3 7 3 0 - 0.71719 3.89 4.59 0.34 -2.07 3 3 15 0 - 0.72096 37.99 35.52 0.66 3.74 0 0 18 0 - 0.73088 88.08 87.68 1.05 0.38 7 3 5 0 - 0.73116 89.58 87.69 1.05 1.80 3 7 5 0 - 0.73323 0.93 2.05 0.59 -1.90 6 0 12 0 - 0.73348 1.89 2.11 0.34 -0.64 0 6 12 0 - 0.73968 94.87 96.79 1.56 -1.24 0 4 16 0 - 0.74424 3.75 2.83 0.38 2.45 0 2 18 0 - 0.78830 27.30 22.88 0.91 4.85 0 6 14 0 - 0.80106 4.37 6.50 0.45 -4.68 0 0 20 0 - 0.81007 17.45 20.97 0.84 -4.21 0 4 18 0 - 0.82208 2.85 1.89 0.45 2.13 0 2 20 0 - 0.83667 19.64 19.48 0.88 0.18 9 1 1 0 - 0.84715 7.65 7.43 0.48 0.46 0 6 16 0 - 0.88117 137.61 134.09 2.28 1.54 0 0 22 0 - 0.88212 18.63 15.83 1.03 2.73 0 4 20 0 - 0.90032 97.21 90.68 1.83 3.57 0 2 22 0 - 0.90926 1.86 0.17 0.79 2.13 0 6 18 0 + 0.08011 98.93 97.07 1.16 1.60 0 0 2 0 + 0.13656 56.77 57.18 0.57 -0.72 1 1 1 0 + 0.16021 59.10 57.73 0.85 1.62 0 0 4 0 + 0.17743 36.82 35.19 0.45 3.62 1 1 3 0 + 0.18458 175.68 178.68 2.02 -1.49 2 0 0 0 + 0.18469 177.25 178.78 1.44 -1.06 0 2 0 0 + 0.20121 35.95 36.51 0.65 -0.85 2 0 2 0 + 0.20131 36.81 36.55 0.46 0.56 0 2 2 0 + 0.23906 247.55 247.50 1.97 0.03 1 1 5 0 + 0.24032 709.66 773.44 7.43 -8.58 0 0 6 0 + 0.24441 109.35 107.55 1.39 1.30 2 0 4 0 + 0.24449 110.03 107.47 1.33 1.93 0 2 4 0 + 0.26111 1035.94 982.96 11.20 4.73 2 2 0 0 + 0.27312 125.56 121.60 1.12 3.56 2 2 2 0 + 0.29459 41.75 42.72 0.52 -1.87 3 1 1 0 + 0.29473 42.13 42.72 0.53 -1.12 1 3 1 0 + 0.30302 128.85 133.87 1.63 -3.09 2 0 6 0 + 0.30309 131.52 133.78 1.17 -1.94 0 2 6 0 + 0.30634 73.60 68.95 0.76 6.16 2 2 4 0 + 0.30928 6.54 5.82 0.20 3.58 1 1 7 0 + 0.31563 67.58 64.29 1.20 2.74 3 1 3 0 + 0.31575 66.16 64.29 0.70 2.66 1 3 3 0 + 0.32043 183.91 184.83 2.19 -0.42 0 0 8 0 + 0.35396 186.24 192.79 2.90 -2.26 3 1 5 0 + 0.35407 190.14 192.79 3.13 -0.85 1 3 5 0 + 0.35487 615.24 611.54 8.32 0.45 2 2 6 0 + 0.36915 787.99 796.79 8.39 -1.05 4 0 0 0 + 0.36937 818.96 796.05 6.14 3.73 0 4 0 0 + 0.36979 1.57 1.00 0.17 3.44 2 0 8 0 + 0.36984 1.74 0.99 0.12 6.46 0 2 8 0 + 0.37775 138.53 140.56 1.79 -1.14 4 0 2 0 + 0.37796 137.75 140.87 3.27 -0.96 0 4 2 0 + 0.38339 1.17 0.30 0.22 3.91 1 1 9 0 + 0.39370 33.16 34.02 0.51 -1.68 3 3 1 0 + 0.40053 41.70 41.79 0.83 -0.10 0 0 10 0 + 0.40242 79.15 77.73 1.22 1.16 4 0 4 0 + 0.40262 78.00 77.50 0.85 0.59 0 4 4 0 + 0.40471 5.20 4.89 0.26 1.22 3 1 7 0 + 0.40481 5.34 4.89 0.19 2.35 1 3 7 0 + 0.40968 70.94 68.08 0.81 3.54 3 3 3 0 + 0.41278 86.51 93.65 0.93 -7.69 4 2 0 0 + 0.41292 88.28 93.84 1.44 -3.88 2 4 0 0 + 0.41334 216.20 213.71 1.85 1.34 2 2 8 0 + 0.42048 12.25 14.07 0.46 -3.98 4 2 2 0 + 0.42062 13.25 14.14 0.38 -2.33 2 4 2 0 + 0.43989 151.09 160.28 1.40 -6.56 3 3 5 0 + 0.44049 488.22 492.31 5.40 -0.76 4 0 6 0 + 0.44067 481.95 492.89 3.77 -2.90 0 4 6 0 + 0.44102 20.24 18.72 0.62 2.46 2 0 10 0 + 0.44106 21.02 18.75 0.43 5.26 0 2 10 0 + 0.44278 64.28 66.44 0.76 -2.83 4 2 4 0 + 0.44291 64.70 66.28 0.82 -1.93 2 4 4 0 + 0.45952 378.59 382.21 2.14 -1.69 1 1 11 0 + 0.46382 8.78 5.68 0.36 8.60 3 1 9 0 + 0.46390 7.17 5.68 0.26 5.67 1 3 9 0 + 0.47229 26.74 27.04 0.53 -0.56 5 1 1 0 + 0.47255 27.30 27.05 0.50 0.51 1 5 1 0 + 0.47764 62.20 69.27 1.60 -4.40 4 2 6 0 + 0.47776 64.26 69.11 0.79 -6.19 2 4 6 0 + 0.47812 44.89 43.68 0.64 1.88 2 2 10 0 + 0.48064 274.38 274.73 3.24 -0.11 0 0 12 0 + 0.48167 3.51 3.87 0.16 -2.31 3 3 7 0 + 0.48569 88.19 90.56 0.96 -2.48 5 1 3 0 + 0.48594 85.80 90.55 0.95 -5.00 1 5 3 0 + 0.48882 244.38 234.05 2.95 3.50 4 0 8 0 + 0.48899 235.10 233.66 4.14 0.35 0 4 8 0 + 0.51143 127.14 129.82 1.19 -2.25 5 1 5 0 + 0.51167 127.36 129.83 1.89 -1.30 1 5 5 0 + 0.51486 16.62 17.86 0.81 -1.54 2 0 12 0 + 0.51490 17.57 17.89 0.38 -0.83 0 2 12 0 + 0.52222 648.03 668.64 4.99 -4.14 4 4 0 0 + 0.52255 2.54 1.08 0.76 1.92 4 2 8 0 + 0.52266 2.46 1.10 0.17 8.05 2 4 8 0 + 0.52832 128.65 130.80 1.21 -1.78 4 4 2 0 + 0.52849 292.22 305.96 2.38 -5.77 3 1 11 0 + 0.52856 298.43 305.96 2.43 -3.10 1 3 11 0 + 0.53230 12.06 8.12 0.38 10.33 3 3 9 0 + 0.53681 10.97 9.84 0.37 3.05 1 1 13 0 + 0.53970 32.83 33.80 0.53 -1.85 5 3 1 0 + 0.53985 31.90 33.81 0.53 -3.60 3 5 1 0 + 0.54470 45.21 44.87 0.62 0.54 4 0 10 0 + 0.54485 44.14 45.04 0.99 -0.90 0 4 10 0 + 0.54624 76.92 74.09 0.85 3.34 4 4 4 0 + 0.54698 208.03 214.62 1.98 -3.33 2 2 12 0 + 0.54778 4.25 3.62 0.26 2.44 5 1 7 0 + 0.54800 4.25 3.62 0.60 1.05 1 5 7 0 + 0.55146 89.94 85.30 0.94 4.96 5 3 3 0 + 0.55161 87.76 85.30 0.93 2.66 3 5 3 0 + 0.55373 55.43 52.83 0.73 3.59 6 0 0 0 + 0.55406 59.40 53.19 1.43 4.35 0 6 0 0 + 0.55949 5.45 4.84 0.22 2.77 6 0 2 0 + 0.55982 6.18 4.94 0.24 5.23 0 6 2 0 + 0.56074 74.94 80.10 0.84 -6.15 0 0 14 0 + 0.57426 134.03 136.09 2.22 -0.93 5 3 5 0 + 0.57441 133.73 136.09 1.28 -1.85 3 5 5 0 + 0.57486 400.39 416.90 4.38 -3.77 4 4 6 0 + 0.57516 11.31 11.99 1.11 -0.61 4 2 10 0 + 0.57527 12.09 12.05 0.61 0.08 2 4 10 0 + 0.57644 42.68 41.86 0.71 1.15 6 0 4 0 + 0.57676 42.98 41.56 0.67 2.12 0 6 4 0 + 0.58372 566.52 561.82 4.39 1.07 6 2 0 0 + 0.58399 558.98 560.88 4.36 -0.44 2 6 0 0 + 0.58919 135.12 139.30 3.30 -1.27 6 2 2 0 + 0.58946 134.36 139.77 1.29 -4.20 2 6 2 0 + 0.58950 249.58 258.72 2.12 -4.31 3 3 11 0 + 0.59034 7.39 6.39 0.26 3.80 2 0 14 0 + 0.59038 6.33 6.38 0.25 -0.20 0 2 14 0 + 0.59279 19.08 16.30 0.46 6.08 5 1 9 0 + 0.59299 17.74 16.30 0.44 3.28 1 5 9 0 + 0.59691 11.79 10.76 0.39 2.65 3 1 13 0 + 0.59698 11.53 10.76 0.39 1.97 1 3 13 0 + 0.60363 40.00 38.57 1.08 1.32 6 0 6 0 + 0.60393 40.96 38.29 1.01 2.63 0 6 6 0 + 0.60531 77.91 78.29 0.87 -0.44 6 2 4 0 + 0.60557 78.02 77.93 0.88 0.10 2 6 4 0 + 0.60604 161.26 171.12 2.74 -3.59 4 0 12 0 + 0.60618 161.77 170.82 1.49 -6.08 0 4 12 0 + 0.60686 5.44 6.10 0.25 -2.62 5 3 7 0 + 0.60700 5.60 6.10 0.23 -2.15 3 5 7 0 + 0.61268 218.57 208.31 3.94 2.60 4 4 8 0 + 0.61482 20.62 18.07 0.66 3.90 1 1 15 0 + 0.61856 101.98 98.48 1.08 3.23 2 2 14 0 + 0.63125 344.56 348.94 3.99 -1.10 6 2 6 0 + 0.63151 346.21 349.70 5.38 -0.65 2 6 6 0 + 0.63356 4.80 6.40 0.22 -7.16 4 2 12 0 + 0.63365 4.89 6.45 0.22 -7.05 2 4 12 0 + 0.63976 5.34 5.21 2.92 0.04 6 0 8 0 + 0.64004 5.69 5.31 0.77 0.50 0 6 8 0 + 0.64085 116.66 120.25 1.33 -2.69 0 0 16 0 + 0.64465 203.73 213.29 3.28 -2.92 5 1 11 0 + 0.64484 204.74 213.30 1.82 -4.70 1 5 11 0 + 0.64778 20.84 16.84 0.48 8.28 5 3 9 0 + 0.64790 19.52 16.84 0.48 5.63 3 5 9 0 + 0.65155 9.12 10.20 0.56 -1.92 3 3 13 0 + 0.65381 25.20 24.32 0.52 1.70 7 1 1 0 + 0.65400 23.95 24.27 0.51 -0.62 5 5 1 0 + 0.65418 26.30 24.33 0.52 3.78 1 7 1 0 + 0.65813 47.67 43.99 0.69 5.34 4 4 10 0 + 0.66356 91.29 96.00 1.40 -3.36 7 1 3 0 + 0.66374 64.10 61.35 0.81 3.40 5 5 3 0 + 0.66392 90.23 95.98 0.99 -5.79 1 7 3 0 + 0.66562 58.68 58.52 1.83 0.09 6 4 0 0 + 0.66577 59.47 58.69 0.79 1.00 4 6 0 0 + 0.66588 222.11 214.85 3.38 2.15 6 2 8 0 + 0.66612 218.34 214.28 4.33 0.94 2 6 8 0 + 0.66690 11.89 10.73 0.59 1.96 2 0 16 0 + 0.66693 13.83 10.75 1.87 1.65 0 2 16 0 + 0.66794 7.77 8.27 0.29 -1.75 3 1 15 0 + 0.66800 8.18 8.27 0.29 -0.31 1 3 15 0 + 0.67043 4.80 5.19 0.22 -1.74 6 4 2 0 + 0.67058 5.60 5.24 0.23 1.52 4 6 2 0 + 0.67135 124.32 112.45 1.99 5.98 4 0 14 0 + 0.67147 121.38 112.68 1.23 7.05 0 4 14 0 + 0.68262 98.73 98.58 1.53 0.09 7 1 5 0 + 0.68280 104.89 103.99 1.59 0.57 5 5 5 0 + 0.68298 99.75 98.60 1.08 1.07 1 7 5 0 + 0.68341 8.91 7.53 1.07 1.29 6 0 10 0 + 0.68367 8.50 7.65 0.85 1.01 0 6 10 0 + 0.68463 33.99 33.75 0.67 0.36 6 4 4 0 + 0.68478 33.30 33.62 1.07 -0.30 4 6 4 0 + 0.69200 108.60 107.86 1.17 0.63 2 2 16 0 + 0.69331 248.42 248.27 2.45 0.06 1 1 17 0 + 0.69555 204.07 208.36 1.87 -2.29 5 3 11 0 + 0.69567 206.47 208.36 1.89 -1.00 3 5 11 0 + 0.69629 19.97 15.43 1.26 3.61 4 2 14 0 + 0.69638 19.41 15.37 0.52 7.74 2 4 14 0 + 0.70184 11.33 10.91 0.46 0.92 5 1 13 0 + 0.70201 12.61 10.91 1.20 1.42 1 5 13 0 + 0.70405 22.13 21.03 0.51 2.16 7 3 1 0 + 0.70434 22.25 21.03 1.28 0.95 3 7 1 0 + 0.70768 41.98 41.80 0.92 0.19 6 4 6 0 + 0.70782 41.98 41.66 1.19 0.27 4 6 6 0 + 0.70792 43.99 44.09 0.71 -0.13 6 2 10 0 + 0.70815 44.72 44.33 0.71 0.55 2 6 10 0 + 0.70973 130.24 143.03 1.95 -6.57 4 4 12 0 + 0.71026 5.05 5.21 0.35 -0.44 7 1 7 0 + 0.71043 4.31 4.03 0.66 0.41 5 5 7 0 + 0.71060 6.11 5.21 0.44 2.09 1 7 7 0 + 0.71311 69.55 72.08 1.93 -1.31 7 3 3 0 + 0.71339 71.62 72.08 0.90 -0.51 3 7 3 0 + 0.71719 3.89 5.05 0.34 -3.42 3 3 15 0 + 0.72096 37.99 37.00 0.66 1.50 0 0 18 0 + 0.73088 88.08 88.63 1.05 -0.52 7 3 5 0 + 0.73116 89.58 88.63 1.05 0.90 3 7 5 0 + 0.73323 0.93 2.30 0.59 -2.33 6 0 12 0 + 0.73348 1.89 2.37 0.34 -1.41 0 6 12 0 + 0.73968 94.87 97.28 1.56 -1.55 0 4 16 0 + 0.74424 3.75 3.21 0.38 1.45 0 2 18 0 + 0.78830 27.30 22.01 0.91 5.81 0 6 14 0 + 0.80106 4.37 5.66 0.45 -2.84 0 0 20 0 + 0.81007 17.45 21.84 0.84 -5.24 0 4 18 0 + 0.82208 2.85 2.33 0.45 1.16 0 2 20 0 + 0.83667 19.64 19.68 0.88 -0.05 9 1 1 0 + 0.84715 7.65 7.54 0.48 0.22 0 6 16 0 + 0.88117 137.61 135.89 2.28 0.75 0 0 22 0 + 0.88212 18.63 14.82 1.03 3.71 0 4 20 0 + 0.90032 97.21 91.91 1.83 2.89 0 2 22 0 + 0.90926 1.86 0.22 0.79 2.06 0 6 18 0 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum index bdd9f7626..b5c860b21 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum @@ -1,17 +1,17 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 06/06/2026 Time: 20:12:49.197 + Date: 09/06/2026 Time: 12:42:05.090 => PCR file code: prnio - => DAT file code: prnio.dat -> Relative contribution: 1.0000 + => DAT file code: prnio -> Relative contribution: 1.0000 => Title: Pr2NiO4:Sr Test of Xtal option of FullProf ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -20,16 +20,16 @@ =>-------> Pattern# 1 => Integrated intensities or Flipping Ratios as observations for phase: 1 => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 7.381 g/cm3 + => The density (volumic mass) of phase 1 is: 7.393 g/cm3 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 20 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ - => Phase No. 1 Pr2NiO4:Sr F m m m + => Phase No. 1 Pr2NiO4:Sr F m m m ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 198 @@ -38,12 +38,12 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Pr 0.50000( 0) 0.50000( 0) 0.35973( 7) 0.000( 0) 2.000( 0) 8 + Pr 0.50000( 0) 0.50000( 0) 0.35973( 0) 0.000( 0) 2.000( 0) 8 Ni 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 1.000( 0) 4 O1 0.25000( 0) 0.25000( 0) 0.00000( 0) 0.000( 0) 2.000( 0) 8 - O2 0.00000( 0) 0.00000( 0) 0.17385( 9) 0.000( 0) 1.403( 41) 8 - Oi 0.25000( 0) 0.25000( 0) 0.25000( 0) 0.000( 0) 0.149( 10) 8 - Od 0.07347( 134) 0.07347( 134) 0.17349( 65) 2.314(149) 0.597( 41) 32 + O2 0.00000( 0) 0.00000( 0) 0.17385( 0) 0.000( 0) 1.446( 0) 8 + Oi 0.25000( 0) 0.25000( 0) 0.25000( 0) 0.000( 0) 0.149( 0) 8 + Od 0.07347( 0) 0.07347( 0) 0.17349( 0) 2.314( 0) 0.597( 0) 32 => Anisotropic Betas*1E04 @@ -51,15 +51,15 @@ sB11 sB22 sB33 sB12 sB13 sB23 Pr 71.0 71.0 8.4 0.0 0.0 0.0 - 1.7 1.7 0.4 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 Ni 28.0 28.0 15.1 0.0 0.0 0.0 - 1.3 1.3 0.3 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 O1 50.0 50.0 41.3 -14.0 0.0 0.0 - 1.6 1.6 0.5 1.4 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 O2 171.6 171.6 4.5 0.0 0.0 0.0 - 4.1 4.1 0.6 0.0 0.0 0.0 - Oi 104.4 117.7 9.8 0.0 0.0 0.0 - 37.0 36.2 4.6 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 + Oi 103.3 117.6 10.0 0.0 0.0 0.0 + 0.0 0.0 0.0 0.0 0.0 0.0 Od 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 @@ -70,7 +70,7 @@ => Scale factors ( 1: 6): - 0.062978 0.000566 + 0.062980 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -79,7 +79,7 @@ => Extinction parameters: - 0.000105 0.002144 + 0.000105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -88,20 +88,20 @@ 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 9.96 + => Global user-weigthed Chi2 (Bragg contrib.): 10.9 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 ----------------------------------------------------- => Phase: 1 - => RF2 -factor : 2.90 - => RF2w-factor : 4.36 - => RF -factor : 2.08 - => Chi2(Intens): 9.96 + => RF2 -factor : 3.21 + => RF2w-factor : 4.78 + => RF -factor : 2.26 + => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma - CPU Time: 0.211 seconds - 0.004 minutes + CPU Time: 0.156 seconds + 0.003 minutes - => Run finished at: Date: 06/06/2026 Time: 20:12:49.406 + => Run finished at: Date: 09/06/2026 Time: 12:42:05.243 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.fst b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.fst index c1e95fccd..4a7af0e92 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.fst +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.fst @@ -1,5 +1,5 @@ ! FILE for FullProf Studio: generated automatically by FullProf -!Title: Pr2NiO4:Sr +!Title: Pr2NiO4:Sr SPACEG F m m m CELL 5.417799 5.414600 12.483399 90.0000 90.0000 90.0000 box -0.26 1.26 -0.26 1.26 -0.26 1.26 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.sub b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.sub index b6020c5cb..fd8c96d07 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.sub +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio1.sub @@ -1,4 +1,4 @@ -! Phase No.: 1 Pr2NiO4:Sr +! Phase No.: 1 Pr2NiO4:Sr 0.184577 0.0000 0.369154 0.0000 0.553730 0.0000 @@ -15,7 +15,7 @@ 0.665773 0.0000 0.136560 0.0000 0.294594 0.0000 - 0.472293 0.0000 + 0.472292 0.0000 0.653813 0.0000 0.836672 0.0000 0.294731 0.0000 @@ -45,13 +45,13 @@ 0.177434 0.0000 0.315626 0.0000 0.485689 0.0000 - 0.663556 0.0000 + 0.663555 0.0000 0.315754 0.0000 0.409680 0.0000 0.551463 0.0000 0.713108 0.0000 0.485938 0.0000 - 0.551610 0.0000 + 0.551609 0.0000 0.663737 0.0000 0.663919 0.0000 0.713391 0.0000 @@ -100,7 +100,7 @@ 0.707819 0.0000 0.309278 0.0000 0.404710 0.0000 - 0.547782 0.0000 + 0.547781 0.0000 0.710265 0.0000 0.404809 0.0000 0.481672 0.0000 @@ -119,7 +119,7 @@ 0.665882 0.0000 0.488987 0.0000 0.522663 0.0000 - 0.612685 0.0000 + 0.612684 0.0000 0.640041 0.0000 0.666124 0.0000 0.383392 0.0000 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio_bad_refl.hkl b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio_bad_refl.hkl index b292cf6ee..356ef2c33 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio_bad_refl.hkl +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio_bad_refl.hkl @@ -3,14 +3,16 @@ => PCR-file:prnio.pcr => F2cal= scale*Corr*F2 h k l ivk cod F2obs F2cal Dif/sig - 0 6 2 0 1 6.1752 4.6709 6.3852 - 1 5 3 0 1 85.8034 92.9854 -7.5513 - 1 7 3 0 1 90.2271 97.6344 -7.4581 - 0 0 6 0 1 709.6598 762.8400 -7.1550 - 0 2 8 0 1 1.7384 0.7326 8.7086 - 2 4 8 0 1 2.4593 1.3365 6.6558 - 3 1 9 0 1 8.7768 6.4174 6.5539 - 3 3 9 0 1 12.0632 8.8826 8.3350 - 5 3 9 0 1 20.8409 17.6626 6.5763 - 0 0 14 0 1 74.9432 83.1051 -9.7293 - 2 4 14 0 1 19.4111 16.3338 5.8940 + 4 2 0 0 1 86.5118 93.6541 -7.6906 + 3 3 5 0 1 151.0913 160.2779 -6.5642 + 0 0 6 0 1 709.6598 773.4445 -8.5818 + 0 2 8 0 1 1.7384 0.9926 6.4569 + 2 4 8 0 1 2.4593 1.1007 8.0532 + 3 1 9 0 1 8.7768 5.6798 8.6027 + 3 3 9 0 1 12.0632 8.1202 10.3327 + 5 3 9 0 1 20.8409 16.8374 8.2836 + 4 2 12 0 1 4.7972 6.4038 -7.1597 + 2 4 12 0 1 4.8908 6.4461 -7.0534 + 4 4 12 0 1 130.2426 143.0321 -6.5671 + 0 4 14 0 1 121.3788 112.6800 7.0510 + 2 4 14 0 1 19.4111 15.3704 7.7392 diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md index 41d7cb108..636ff72d5 100644 --- a/docs/docs/verification/index.md +++ b/docs/docs/verification/index.md @@ -4,20 +4,28 @@ icon: material/check-decagram # :material-check-decagram: Verification -Every page calculates the **same** diffraction pattern with each -supported EasyDiffraction engine — `cryspy` and `crysfml` — and compares -them against each other and, where a reference profile is available, -against external software (FullProf). All on identical input parameters -and **without any fitting**. Each page defines the structure in code, -overlays each engine on the reference with a residual panel and -closeness metrics, and ends with a single agreement table. +Every page recreates the **same** diffraction pattern in EasyDiffraction +and compares it against a reference calculated by external software +(FullProf) on identical input parameters. Each supported engine — +`cryspy` and `crysfml` — is overlaid on the FullProf reference in turn, +with a residual panel and closeness metrics, and the page ends with a +single agreement table. + +The structure is defined in code, with every experimental parameter +taken verbatim from the frozen FullProf `.pcr` files. Each engine first +calculates with those parameters **without fitting**; where a difference +remains, a short refinement frees only the disputed parameters to show +it comes from how an experiment parameter is defined between the codes, +not from a disagreement about the structure. Single-crystal pages compare the calculated F² of each reflection on a y=x scatter instead of a profile overlay, and use `cryspy` only — the sole engine with single-crystal Bragg support. -Each page also runs as a fast regression check (`pixi run script-tests` -and `pixi run notebook-tests`), so agreement is monitored over time. +Most pages also run as a fast regression check (`pixi run script-tests` +and `pixi run notebook-tests`), so agreement is monitored over time. A +few are excluded from CI where an engine cannot yet reproduce a modelled +effect; each such page states the reason below. Pages are grouped by **experiment type** (sample form, radiation probe, and beam mode). Coverage grows to span every supported combination — @@ -26,30 +34,45 @@ and so on. The list below notes only what is specific to each page. ## Powder, neutron, constant wavelength -- [LBCO `pd-neut-cwl`](pd-neut-cwl_pv_lbco.ipynb) – La0.5Ba0.5CoO3 - (cubic perovskite); pseudo-Voigt, no asymmetry. -- [PbSO4 `pd-neut-cwl`](pd-neut-cwl_pv_pbso4.ipynb) – Anglesite; - pseudo-Voigt, no asymmetry. -- [PbSO4 `pd-neut-cwl`](pd-neut-cwl_pv-asym_empir_pbso4.ipynb) – - Anglesite; pseudo-Voigt with empirical (FullProf-style) - axial-divergence asymmetry. -- [LaB6 `pd-neut-cwl`](pd-neut-cwl_tch-fcj_lab6.ipynb) – Lanthanum - hexaboride; intended to use Thompson–Cox–Hastings with - Finger–Cox–Jephcoat asymmetry plus SyCos/SySin peak-position - corrections. Prepared skeleton, skipped — these features are not yet - applied, pending EasyDiffraction support. +- [LBCO `pd-neut-cwl`](pd-neut-cwl_pv_lbco.ipynb) – Lanthanum barium + cobaltate (La₀.₅Ba₀.₅CoO₃, _Pm-3m_); pseudo-Voigt, no asymmetry. +- [PbSO₄ `pd-neut-cwl`](pd-neut-cwl_pv_pbso4.ipynb) – Anglesite (PbSO₄, + _Pnma_); pseudo-Voigt, no asymmetry. +- [PbSO₄ `pd-neut-cwl`](pd-neut-cwl_pv-asym_empir_pbso4.ipynb) – + Anglesite (PbSO₄, _Pnma_); pseudo-Voigt with empirical + (FullProf-style) axial-divergence asymmetry. Skipped in CI: cryspy and + FullProf parameterise the empirical asymmetry differently, and crysfml + has no empirical-asymmetry model. +- [LaB₆ `pd-neut-cwl`](pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.ipynb) – + Lanthanum hexaboride (LaB₆, _Pm-3m_); pseudo-Voigt with SyCos/SySin + sample-displacement and transparency corrections. Skipped in CI: + pending the unreleased cryspy build that adds these corrections. +- [LaB₆ `pd-neut-cwl`](pd-neut-cwl_tch-fcj-noabs_lab6.ipynb) – Lanthanum + hexaboride (LaB₆, _Pm-3m_); Thompson–Cox–Hastings with Finger–Cox– + Jephcoat axial-divergence asymmetry. Skipped in CI: FCJ asymmetry is + crysfml-only. +- [LaB₆ `pd-neut-cwl`](pd-neut-cwl_tch-fcj_lab6.ipynb) – Lanthanum + hexaboride (LaB₆, _Pm-3m_); adds Debye–Scherrer sample absorption (μR) + on top of FCJ asymmetry. Skipped in CI: sample absorption is modelled + by neither engine. ## Powder, neutron, time-of-flight -- [Si `pd-neut-tof`](pd-neut-tof_jvd_si.ipynb) – Silicon; Jorgensen–Von - Dreele (pseudo-Voigt with back-to-back exponential asymmetry). -- [NaCaAlF `pd-neut-tof`](pd-neut-tof_jvd_ncaf.ipynb) – Na2Ca3Al2F14; - Jorgensen–Von Dreele (pseudo-Voigt with back-to-back exponential - asymmetry). +- [Si `pd-neut-tof`](pd-neut-tof_j_si.ipynb) – Silicon (Si, _Fd-3m_); + Jorgensen (back-to-back exponentials with a Gaussian). +- [Si `pd-neut-tof`](pd-neut-tof_jvd_si.ipynb) – Silicon (Si, _Fd-3m_); + Jorgensen–Von Dreele (back-to-back exponentials with a pseudo-Voigt). + Skipped in CI: residual cryspy TOF Lorentzian discrepancy. +- [NaCaAlF `pd-neut-tof`](pd-neut-tof_jvd_ncaf.ipynb) – Sodium calcium + aluminium fluoride (Na₂Ca₃Al₂F₁₄, _I2₁3_); Jorgensen–Von Dreele. + Skipped in CI: the FullProf reference uses a tabulated + instrument-resolution file that the polynomial profile cannot + reproduce. ## Single crystal, neutron, constant wavelength -- [Pr2NiO4 `sg-neut-cwl`](sg-neut-cwl_pr2nio4.ipynb) – Pr2NiO4:Sr - (K2NiF4-type, Fmmm); per-reflection F² against FullProf with - anisotropic ADPs, partial occupancies, and a split interstitial - oxygen. `cryspy` only; no peak profile (integrated intensities). +- [Pr₂NiO₄ `sg-neut-cwl`](sg-neut-cwl_pr2nio4.ipynb) – Strontium-doped + praseodymium nickelate (Pr₂NiO₄:Sr, K₂NiF₄-type, _Fmmm_); + per-reflection F² against FullProf with anisotropic ADPs, partial + occupancies, and a split interstitial oxygen. `cryspy` only; + integrated intensities, no peak profile. diff --git a/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.ipynb b/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.ipynb index 169f920e9..777e600e0 100644 --- a/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.ipynb +++ b/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.ipynb @@ -24,18 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# PbSO₄ — neutron powder, constant wavelength, pseudo-Voigt with empirical asymmetry\n", - "\n", - "This page calculates the **same** PbSO₄ diffraction pattern with each\n", - "EasyDiffraction engine (`cryspy`, `crysfml`) and compares both against a\n", - "**FullProf** reference profile — all on identical input parameters and\n", - "**without any fitting**.\n", - "\n", - "The peak shape here is a **pseudo-Voigt with empirical (FullProf-style)\n", - "axial-divergence asymmetry**; a companion page repeats the comparison\n", - "with a plain pseudo-Voigt. Both engines agree with each other but\n", - "differ from FullProf on the empirical asymmetry, so that difference is\n", - "investigated by refinement below." + "# PbSO₄ — neutron powder, constant wavelength, empirical asymmetry" ] }, { @@ -55,28 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference\n", - "\n", - "The reference profile provides both the x-grid the engines calculate on\n", - "and the reference curve `calc_fullprof`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv-asym_empir_pbso4'\n", - "x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'pbso41.sub'))" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -84,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -93,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -102,7 +69,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -111,8 +78,8 @@ "structure.space_group.name_h_m = 'P n m a' # FullProf Space group symbol\n", "\n", "structure.cell.length_a = 8.479506 # FullProf a\n", - "structure.cell.length_b = 5.397254 # FullProf b\n", - "structure.cell.length_c = 6.958971 # FullProf c\n", + "structure.cell.length_b = 5.397256 # FullProf b\n", + "structure.cell.length_c = 6.958973 # FullProf c\n", "\n", "structure.atom_sites.create(\n", " label='Pb', # FullProf Atom\n", @@ -121,16 +88,16 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.16705, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.38991, # FullProf Biso\n", + " adp_iso=1.39017, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='S', # FullProf Atom\n", " type_symbol='S', # FullProf Typ\n", " fract_x=0.06549, # FullProf X\n", " fract_y=0.25, # FullProf Y\n", - " fract_z=0.68374, # FullProf Z\n", + " fract_z=0.68373, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.39275, # FullProf Biso\n", + " adp_iso=0.39270, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O1', # FullProf Atom\n", @@ -139,16 +106,16 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.59544, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.99239, # FullProf Biso\n", + " adp_iso=1.99307, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O2', # FullProf Atom\n", " type_symbol='O', # FullProf Typ\n", " fract_x=0.19355, # FullProf X\n", " fract_y=0.25, # FullProf Y\n", - " fract_z=0.54330, # FullProf Z\n", + " fract_z=0.54331, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.47741, # FullProf Biso\n", + " adp_iso=1.47771, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O3', # FullProf Atom\n", @@ -157,12 +124,51 @@ " fract_y=0.02727, # FullProf Y\n", " fract_z=0.80869, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.30069, # FullProf Biso\n", + " adp_iso=1.30007, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv-asym_empir_pbso4'\n", + "FULLPROF_PRF_FILE = 'pbso4.prf'\n", + "FULLPROF_BAC_FILE = 'pbso4.bac'\n", + "FULLPROF_ZERO = -0.08424 # FullProf Zero\n", + "FULLPROF_SCALE = 1.463815 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.912000 # FullProf Lambda\n", + "FULLPROF_U = 0.153402 # FullProf U\n", + "FULLPROF_V = -0.453103 # FullProf V\n", + "FULLPROF_W = 0.419409 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.086818 # FullProf Y\n", + "FULLPROF_ASY_1 = 0.29465 # FullProf Asy1\n", + "FULLPROF_ASY_2 = 0.02261 # FullProf Asy2\n", + "FULLPROF_ASY_3 = -0.10961 # FullProf Asy3\n", + "FULLPROF_ASY_4 = 0.04941 # FullProf Asy4\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, { "cell_type": "markdown", "id": "9", @@ -187,20 +193,19 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='pbso4', scale=1.463902) # FullProf Scale\n", + "experiment.linked_phases.create(id='pbso4', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_wavelength = 1.912 # FullProf Lambda\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", "\n", - "experiment.peak.type = 'pseudo-voigt + empirical asymmetry'\n", - "experiment.peak.broad_gauss_u = 0.153291 # FullProf U\n", - "experiment.peak.broad_gauss_v = -0.453033 # FullProf V\n", - "experiment.peak.broad_gauss_w = 0.419309 # FullProf W\n", - "experiment.peak.broad_lorentz_x = 0.0 # FullProf X\n", - "experiment.peak.broad_lorentz_y = 0.086844 # FullProf Y\n", - "experiment.peak.asym_empir_1 = 0.29584 # FullProf Asy1\n", - "experiment.peak.asym_empir_2 = 0.02295 # FullProf Asy2\n", - "experiment.peak.asym_empir_3 = -0.11217 # FullProf Asy3\n", - "experiment.peak.asym_empir_4 = 0.04856 # FullProf Asy4\n", + "experiment.peak.type = 'pseudo-voigt'\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "# The empirical-asymmetry coefficients (cryspy only) are set in the\n", + "# cryspy section below; crysfml has no empirical-asymmetry model.\n", "\n", "project.experiments.add(experiment)" ] @@ -210,7 +215,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -220,8 +225,28 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" + "experiment.peak.type = 'pseudo-voigt + empirical asymmetry'\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "experiment.peak.asym_empir_1 = FULLPROF_ASY_1\n", + "experiment.peak.asym_empir_2 = FULLPROF_ASY_2\n", + "experiment.peak.asym_empir_3 = FULLPROF_ASY_3\n", + "experiment.peak.asym_empir_4 = FULLPROF_ASY_4\n", + "\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'pbso4',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" ] }, { @@ -229,11 +254,7 @@ "id": "13", "metadata": {}, "source": [ - "## Compare each engine against FullProf\n", - "\n", - "The FullProf reference is drawn as a solid blue line and the engine as\n", - "a red dashed line, with the residual below and closeness metrics in the\n", - "top-left corner." + "## Fit ed-cryspy to FullProf" ] }, { @@ -243,194 +264,125 @@ "metadata": {}, "outputs": [], "source": [ + "# cryspy and FullProf parameterise the empirical asymmetry differently, so\n", + "# the FullProf coefficients do not transfer 1-to-1. Freeing cryspy's own\n", + "# coefficients recovers the FullProf profile, confirming the structure and\n", + "# the symmetric profile are correct.\n", + "experiment.calculator.type = 'cryspy'\n", + "experiment.linked_phases['pbso4'].scale.free = True\n", + "experiment.peak.asym_empir_1.free = True\n", + "experiment.peak.asym_empir_2.free = True\n", + "experiment.peak.asym_empir_3.free = True\n", + "experiment.peak.asym_empir_4.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'pbso4',\n", " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy,\n", + " candidate=calc_ed_cryspy_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " candidate_label='ed-cryspy (refined)',\n", ")" ] }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "## ed-crysfml VS FullProf" + ] + }, { "cell_type": "code", "execution_count": null, - "id": "15", + "id": "16", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'crysfml'\n", + "experiment.peak.type = 'pseudo-voigt'\n", + "experiment.linked_phases['pbso4'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['pbso4'].scale.free = False\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'pbso4',\n", " reference=calc_fullprof,\n", " candidate=calc_ed_crysfml,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "17", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## Fit ed-crysfml to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "18", "metadata": {}, "outputs": [], "source": [ + "experiment.linked_phases['pbso4'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'pbso4',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml (refined)',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "19", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "A single table scores every pair against documented tolerances, with a\n", - "check/cross per metric; an out-of-tolerance value is shown in red. The\n", - "two engines agree closely with each other but both differ from FullProf\n", - "on the empirical asymmetry, so the check only reports here\n", - "(`raise_on_failure=False`) and the difference is investigated below." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "20", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined),\n", " ],\n", " raise_on_failure=False,\n", ")" ] - }, - { - "cell_type": "markdown", - "id": "20", - "metadata": {}, - "source": [ - "## Investigate the discrepancy by refinement\n", - "\n", - "The two engines agree with each other but differ from FullProf only on\n", - "the **empirical axial-divergence asymmetry** — a peak-*profile*\n", - "parameter whose definition differs between codes, not a structural one.\n", - "Because the FullProf profile is already loaded as the measured data, we\n", - "can test that reading directly: refine **only** the four `asym_empir_*`\n", - "terms with the `cryspy` engine, keeping the structure and every other\n", - "parameter fixed, and check whether `cryspy` can reproduce the FullProf\n", - "curve — and how far the asymmetry terms have to move to do it." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "21", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.calculator.type = 'cryspy'\n", - "project.analysis.minimizer.type = 'lmfit'\n", - "\n", - "# Free only the disputed asymmetry terms; the structure stays fixed, so a\n", - "# good fit confirms the difference is a profile-parameter convention, not\n", - "# a structural disagreement.\n", - "experiment.peak.asym_empir_1.free = True\n", - "experiment.peak.asym_empir_2.free = True\n", - "experiment.peak.asym_empir_3.free = True\n", - "experiment.peak.asym_empir_4.free = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22", - "metadata": {}, - "outputs": [], - "source": [ - "project.analysis.fit()" - ] - }, - { - "cell_type": "markdown", - "id": "23", - "metadata": {}, - "source": [ - "## Goodness of fit and refined parameters\n", - "\n", - "The reference is a calculation-only profile with unit uncertainties, so\n", - "the absolute reduced χ² and R-factors are not normalised goodness-of-fit\n", - "values; the **scale-independent before/after closeness table** below is\n", - "the meaningful measure of the improvement. What matters here is the\n", - "refined asymmetry values and that the structure was never touched." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "24", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.fit.results()" - ] - }, - { - "cell_type": "markdown", - "id": "25", - "metadata": {}, - "source": [ - "## Refined cryspy vs FullProf\n", - "\n", - "The refined `cryspy` pattern overlaid on the FullProf reference, then a\n", - "before/after table of the closeness metrics." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "26", - "metadata": {}, - "outputs": [], - "source": [ - "calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'pbso4',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy, refined)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "27", - "metadata": {}, - "outputs": [], - "source": [ - "verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined)" - ] } ], "metadata": { diff --git a/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.py b/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.py index 7b64b5229..59d5ab09b 100644 --- a/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.py +++ b/docs/docs/verification/pd-neut-cwl_pv-asym_empir_pbso4.py @@ -1,16 +1,5 @@ # %% [markdown] -# # PbSO₄ — neutron powder, constant wavelength, pseudo-Voigt with empirical asymmetry -# -# This page calculates the **same** PbSO₄ diffraction pattern with each -# EasyDiffraction engine (`cryspy`, `crysfml`) and compares both against a -# **FullProf** reference profile — all on identical input parameters and -# **without any fitting**. -# -# The peak shape here is a **pseudo-Voigt with empirical (FullProf-style) -# axial-divergence asymmetry**; a companion page repeats the comparison -# with a plain pseudo-Voigt. Both engines agree with each other but -# differ from FullProf on the empirical asymmetry, so that difference is -# investigated by refinement below. +# # PbSO₄ — neutron powder, constant wavelength, empirical asymmetry # %% import easydiffraction as ed @@ -18,16 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# The reference profile provides both the x-grid the engines calculate on -# and the reference curve `calc_fullprof`. - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv-asym_empir_pbso4' -x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'pbso41.sub')) - # %% [markdown] # ## Build the project @@ -43,8 +22,8 @@ structure.space_group.name_h_m = 'P n m a' # FullProf Space group symbol structure.cell.length_a = 8.479506 # FullProf a -structure.cell.length_b = 5.397254 # FullProf b -structure.cell.length_c = 6.958971 # FullProf c +structure.cell.length_b = 5.397256 # FullProf b +structure.cell.length_c = 6.958973 # FullProf c structure.atom_sites.create( label='Pb', # FullProf Atom @@ -53,16 +32,16 @@ fract_y=0.25, # FullProf Y fract_z=0.16705, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.38991, # FullProf Biso + adp_iso=1.39017, # FullProf Biso ) structure.atom_sites.create( label='S', # FullProf Atom type_symbol='S', # FullProf Typ fract_x=0.06549, # FullProf X fract_y=0.25, # FullProf Y - fract_z=0.68374, # FullProf Z + fract_z=0.68373, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=0.39275, # FullProf Biso + adp_iso=0.39270, # FullProf Biso ) structure.atom_sites.create( label='O1', # FullProf Atom @@ -71,16 +50,16 @@ fract_y=0.25, # FullProf Y fract_z=0.59544, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.99239, # FullProf Biso + adp_iso=1.99307, # FullProf Biso ) structure.atom_sites.create( label='O2', # FullProf Atom type_symbol='O', # FullProf Typ fract_x=0.19355, # FullProf X fract_y=0.25, # FullProf Y - fract_z=0.54330, # FullProf Z + fract_z=0.54331, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.47741, # FullProf Biso + adp_iso=1.47771, # FullProf Biso ) structure.atom_sites.create( label='O3', # FullProf Atom @@ -89,11 +68,38 @@ fract_y=0.02727, # FullProf Y fract_z=0.80869, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.30069, # FullProf Biso + adp_iso=1.30007, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv-asym_empir_pbso4' +FULLPROF_PRF_FILE = 'pbso4.prf' +FULLPROF_BAC_FILE = 'pbso4.bac' +FULLPROF_ZERO = -0.08424 # FullProf Zero +FULLPROF_SCALE = 1.463815 # FullProf Scale +FULLPROF_WAVELENGTH = 1.912000 # FullProf Lambda +FULLPROF_U = 0.153402 # FullProf U +FULLPROF_V = -0.453103 # FullProf V +FULLPROF_W = 0.419409 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.086818 # FullProf Y +FULLPROF_ASY_1 = 0.29465 # FullProf Asy1 +FULLPROF_ASY_2 = 0.02261 # FullProf Asy2 +FULLPROF_ASY_3 = -0.10961 # FullProf Asy3 +FULLPROF_ASY_4 = 0.04941 # FullProf Asy4 + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + # %% [markdown] # ## Create the experiment @@ -107,141 +113,132 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='pbso4', scale=1.463902) # FullProf Scale +experiment.linked_phases.create(id='pbso4', scale=FULLPROF_SCALE) -experiment.instrument.setup_wavelength = 1.912 # FullProf Lambda +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO -experiment.peak.type = 'pseudo-voigt + empirical asymmetry' -experiment.peak.broad_gauss_u = 0.153291 # FullProf U -experiment.peak.broad_gauss_v = -0.453033 # FullProf V -experiment.peak.broad_gauss_w = 0.419309 # FullProf W -experiment.peak.broad_lorentz_x = 0.0 # FullProf X -experiment.peak.broad_lorentz_y = 0.086844 # FullProf Y -experiment.peak.asym_empir_1 = 0.29584 # FullProf Asy1 -experiment.peak.asym_empir_2 = 0.02295 # FullProf Asy2 -experiment.peak.asym_empir_3 = -0.11217 # FullProf Asy3 -experiment.peak.asym_empir_4 = 0.04856 # FullProf Asy4 +experiment.peak.type = 'pseudo-voigt' +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +# The empirical-asymmetry coefficients (cryspy only) are set in the +# cryspy section below; crysfml has no empirical-asymmetry model. project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') +experiment.peak.type = 'pseudo-voigt + empirical asymmetry' +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +experiment.peak.asym_empir_1 = FULLPROF_ASY_1 +experiment.peak.asym_empir_2 = FULLPROF_ASY_2 +experiment.peak.asym_empir_3 = FULLPROF_ASY_3 +experiment.peak.asym_empir_4 = FULLPROF_ASY_4 -# %% [markdown] -# ## Compare each engine against FullProf -# -# The FullProf reference is drawn as a solid blue line and the engine as -# a red dashed line, with the residual below and closeness metrics in the -# top-left corner. +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'pbso4', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## Fit ed-cryspy to FullProf + # %% +# cryspy and FullProf parameterise the empirical asymmetry differently, so +# the FullProf coefficients do not transfer 1-to-1. Freeing cryspy's own +# coefficients recovers the FullProf profile, confirming the structure and +# the symmetric profile are correct. +experiment.calculator.type = 'cryspy' +experiment.linked_phases['pbso4'].scale.free = True +experiment.peak.asym_empir_1.free = True +experiment.peak.asym_empir_2.free = True +experiment.peak.asym_empir_3.free = True +experiment.peak.asym_empir_4.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'pbso4', reference=calc_fullprof, - candidate=calc_ed_crysfml, + candidate=calc_ed_cryspy_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', + candidate_label='ed-cryspy (refined)', ) # %% [markdown] -# ## Compare the two engines with each other +# ## ed-crysfml VS FullProf # %% +experiment.calculator.type = 'crysfml' +experiment.peak.type = 'pseudo-voigt' +experiment.linked_phases['pbso4'].scale = FULLPROF_SCALE +experiment.linked_phases['pbso4'].scale.free = False +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y + +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + project.display.pattern_comparison( 'pbso4', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', -) - -# %% [markdown] -# ## Agreement check -# -# A single table scores every pair against documented tolerances, with a -# check/cross per metric; an out-of-tolerance value is shown in red. The -# two engines agree closely with each other but both differ from FullProf -# on the empirical asymmetry, so the check only reports here -# (`raise_on_failure=False`) and the difference is investigated below. - -# %% -verify.assert_patterns_agree( - [ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), - ], - raise_on_failure=False, + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', ) # %% [markdown] -# ## Investigate the discrepancy by refinement -# -# The two engines agree with each other but differ from FullProf only on -# the **empirical axial-divergence asymmetry** — a peak-*profile* -# parameter whose definition differs between codes, not a structural one. -# Because the FullProf profile is already loaded as the measured data, we -# can test that reading directly: refine **only** the four `asym_empir_*` -# terms with the `cryspy` engine, keeping the structure and every other -# parameter fixed, and check whether `cryspy` can reproduce the FullProf -# curve — and how far the asymmetry terms have to move to do it. +# ## Fit ed-crysfml to FullProf # %% -experiment.calculator.type = 'cryspy' -project.analysis.minimizer.type = 'lmfit' - -# Free only the disputed asymmetry terms; the structure stays fixed, so a -# good fit confirms the difference is a profile-parameter convention, not -# a structural disagreement. -experiment.peak.asym_empir_1.free = True -experiment.peak.asym_empir_2.free = True -experiment.peak.asym_empir_3.free = True -experiment.peak.asym_empir_4.free = True +experiment.linked_phases['pbso4'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True -# %% project.analysis.fit() - -# %% [markdown] -# ## Goodness of fit and refined parameters -# -# The reference is a calculation-only profile with unit uncertainties, so -# the absolute reduced χ² and R-factors are not normalised goodness-of-fit -# values; the **scale-independent before/after closeness table** below is -# the meaningful measure of the improvement. What matters here is the -# refined asymmetry values and that the structure was never touched. - -# %% project.display.fit.results() -# %% [markdown] -# ## Refined cryspy vs FullProf -# -# The refined `cryspy` pattern overlaid on the FullProf reference, then a -# before/after table of the closeness metrics. - -# %% -calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy') +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc project.display.pattern_comparison( 'pbso4', reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, + candidate=calc_ed_crysfml_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy, refined)', + candidate_label='ed-crysfml (refined)', ) +# %% [markdown] +# ## Agreement check + # %% -verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined) +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined), + ], + raise_on_failure=False, +) diff --git a/docs/docs/verification/pd-neut-cwl_pv_lbco.ipynb b/docs/docs/verification/pd-neut-cwl_pv_lbco.ipynb index 2eefb5f20..d2e51b3ed 100644 --- a/docs/docs/verification/pd-neut-cwl_pv_lbco.ipynb +++ b/docs/docs/verification/pd-neut-cwl_pv_lbco.ipynb @@ -24,16 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# LBCO — neutron powder, constant wavelength, pseudo-Voigt\n", - "\n", - "This page calculates the **same** La₀.₅Ba₀.₅CoO₃ diffraction pattern\n", - "with each EasyDiffraction engine (`cryspy`, `crysfml`) and compares\n", - "both against a **FullProf** reference profile — all on identical input\n", - "parameters and **without any fitting**. It doubles as a regression\n", - "check run by `pixi run script-tests`.\n", - "\n", - "The structure is defined directly in code; the experiment grid and the\n", - "FullProf reference come from the project's reference profile." + "# LBCO — neutron powder, constant wavelength, pseudo-Voigt" ] }, { @@ -54,10 +45,7 @@ "id": "3", "metadata": {}, "source": [ - "## Load the FullProf reference\n", - "\n", - "The reference profile provides both the x-grid the engines calculate on\n", - "and the reference curve `calc_fullprof`." + "## Build the project" ] }, { @@ -67,12 +55,7 @@ "metadata": {}, "outputs": [], "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv_lbco'\n", - "x, calc_fullprof = verify.load_columned_profile(\n", - " str(reference_dir / 'lbco1.sub'),\n", - " skip_rows=1,\n", - " columns=(0, 1),\n", - ")" + "project = ed.Project()" ] }, { @@ -80,7 +63,7 @@ "id": "5", "metadata": {}, "source": [ - "## Build the project" + "## Define the structure" ] }, { @@ -89,28 +72,6 @@ "id": "6", "metadata": {}, "outputs": [], - "source": [ - "project = ed.Project()" - ] - }, - { - "cell_type": "markdown", - "id": "7", - "metadata": {}, - "source": [ - "## Define the structure\n", - "\n", - "La₀.₅Ba₀.₅CoO₃ is a cubic perovskite (`P m -3 m`). La and Ba share the\n", - "A site at the origin (½ each); the oxygen site is refined slightly\n", - "oxygen-deficient. Atomic displacements are isotropic (B)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8", - "metadata": {}, - "outputs": [], "source": [ "structure = StructureFactory.from_scratch(name='lbco')\n", "\n", @@ -126,7 +87,7 @@ " fract_z=0.0, # FullProf Z\n", " occupancy=0.5, # FullProf Occ\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.57499, # FullProf Biso\n", + " adp_iso=0.57511, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='Ba', # FullProf Atom\n", @@ -136,7 +97,7 @@ " fract_z=0.0, # FullProf Z\n", " occupancy=0.5, # FullProf Occ\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.57499, # FullProf Biso\n", + " adp_iso=0.57511, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='Co', # FullProf Atom\n", @@ -146,7 +107,7 @@ " fract_z=0.5, # FullProf Z\n", " occupancy=1.0, # FullProf Occ\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.26014, # FullProf Biso\n", + " adp_iso=0.26023, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O', # FullProf Atom\n", @@ -156,12 +117,47 @@ " fract_z=0.5, # FullProf Z\n", " occupancy=0.97856, # FullProf Occ\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.36658, # FullProf Biso\n", + " adp_iso=1.36662, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv_lbco'\n", + "FULLPROF_PRF_FILE = 'lbco.prf'\n", + "FULLPROF_BAC_FILE = 'lbco.bac'\n", + "FULLPROF_ZERO = 0.62040 # FullProf Zero\n", + "FULLPROF_SCALE = 9.405870 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.494000 # FullProf Lambda\n", + "FULLPROF_U = 0.081547 # FullProf U\n", + "FULLPROF_V = -0.115345 # FullProf V\n", + "FULLPROF_W = 0.121125 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.083038 # FullProf Y\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, { "cell_type": "markdown", "id": "9", @@ -186,16 +182,17 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='lbco', scale=9.405646) # FullProf Scale\n", + "experiment.linked_phases.create(id='lbco', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_wavelength = 1.494000 # FullProf Lambda\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", "\n", "experiment.peak.type = 'pseudo-voigt'\n", - "experiment.peak.broad_gauss_u = 0.081547 # FullProf U\n", - "experiment.peak.broad_gauss_v = -0.115345 # FullProf V\n", - "experiment.peak.broad_gauss_w = 0.121119 # FullProf W\n", - "experiment.peak.broad_lorentz_x = 0.0 # FullProf X\n", - "experiment.peak.broad_lorentz_y = 0.083044 # FullProf Y\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", "\n", "project.experiments.add(experiment)" ] @@ -205,7 +202,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -215,102 +212,70 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" - ] - }, - { - "cell_type": "markdown", - "id": "13", - "metadata": {}, - "source": [ - "## Compare each engine against FullProf\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", "\n", - "The FullProf reference is drawn as a solid blue line and the engine as\n", - "a red dashed line, with the residual below and closeness metrics in the\n", - "top-left corner." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ "project.display.pattern_comparison(\n", " 'lbco',\n", " reference=calc_fullprof,\n", " candidate=calc_ed_cryspy,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.pattern_comparison(\n", - " 'lbco',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_crysfml,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-cryspy',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "13", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## ed-crysfml VS FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "14", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'crysfml'\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", + "project.display.fit.results()\n", + "\n", "project.display.pattern_comparison(\n", " 'lbco',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "15", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "A single table scores every pair against documented tolerances, with a\n", - "check/cross per metric; an out-of-tolerance value is shown in red and\n", - "raises, so the page fails as a regression check." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "16", "metadata": {}, "outputs": [], "source": [ - "verify.assert_patterns_agree([\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", - "])" + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", + " ],\n", + ")" ] } ], diff --git a/docs/docs/verification/pd-neut-cwl_pv_lbco.py b/docs/docs/verification/pd-neut-cwl_pv_lbco.py index 92abfe918..1d7682d81 100644 --- a/docs/docs/verification/pd-neut-cwl_pv_lbco.py +++ b/docs/docs/verification/pd-neut-cwl_pv_lbco.py @@ -1,14 +1,5 @@ # %% [markdown] # # LBCO — neutron powder, constant wavelength, pseudo-Voigt -# -# This page calculates the **same** La₀.₅Ba₀.₅CoO₃ diffraction pattern -# with each EasyDiffraction engine (`cryspy`, `crysfml`) and compares -# both against a **FullProf** reference profile — all on identical input -# parameters and **without any fitting**. It doubles as a regression -# check run by `pixi run script-tests`. -# -# The structure is defined directly in code; the experiment grid and the -# FullProf reference come from the project's reference profile. # %% import easydiffraction as ed @@ -16,20 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# The reference profile provides both the x-grid the engines calculate on -# and the reference curve `calc_fullprof`. - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv_lbco' -x, calc_fullprof = verify.load_columned_profile( - str(reference_dir / 'lbco1.sub'), - skip_rows=1, - columns=(0, 1), -) - # %% [markdown] # ## Build the project @@ -38,10 +15,6 @@ # %% [markdown] # ## Define the structure -# -# La₀.₅Ba₀.₅CoO₃ is a cubic perovskite (`P m -3 m`). La and Ba share the -# A site at the origin (½ each); the oxygen site is refined slightly -# oxygen-deficient. Atomic displacements are isotropic (B). # %% structure = StructureFactory.from_scratch(name='lbco') @@ -58,7 +31,7 @@ fract_z=0.0, # FullProf Z occupancy=0.5, # FullProf Occ adp_type='Biso', # FullProf Biso - adp_iso=0.57499, # FullProf Biso + adp_iso=0.57511, # FullProf Biso ) structure.atom_sites.create( label='Ba', # FullProf Atom @@ -68,7 +41,7 @@ fract_z=0.0, # FullProf Z occupancy=0.5, # FullProf Occ adp_type='Biso', # FullProf Biso - adp_iso=0.57499, # FullProf Biso + adp_iso=0.57511, # FullProf Biso ) structure.atom_sites.create( label='Co', # FullProf Atom @@ -78,7 +51,7 @@ fract_z=0.5, # FullProf Z occupancy=1.0, # FullProf Occ adp_type='Biso', # FullProf Biso - adp_iso=0.26014, # FullProf Biso + adp_iso=0.26023, # FullProf Biso ) structure.atom_sites.create( label='O', # FullProf Atom @@ -88,11 +61,34 @@ fract_z=0.5, # FullProf Z occupancy=0.97856, # FullProf Occ adp_type='Biso', # FullProf Biso - adp_iso=1.36658, # FullProf Biso + adp_iso=1.36662, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv_lbco' +FULLPROF_PRF_FILE = 'lbco.prf' +FULLPROF_BAC_FILE = 'lbco.bac' +FULLPROF_ZERO = 0.62040 # FullProf Zero +FULLPROF_SCALE = 9.405870 # FullProf Scale +FULLPROF_WAVELENGTH = 1.494000 # FullProf Lambda +FULLPROF_U = 0.081547 # FullProf U +FULLPROF_V = -0.115345 # FullProf V +FULLPROF_W = 0.121125 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.083038 # FullProf Y + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + # %% [markdown] # ## Create the experiment @@ -106,73 +102,61 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='lbco', scale=9.405646) # FullProf Scale +experiment.linked_phases.create(id='lbco', scale=FULLPROF_SCALE) -experiment.instrument.setup_wavelength = 1.494000 # FullProf Lambda +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO experiment.peak.type = 'pseudo-voigt' -experiment.peak.broad_gauss_u = 0.081547 # FullProf U -experiment.peak.broad_gauss_v = -0.115345 # FullProf V -experiment.peak.broad_gauss_w = 0.121119 # FullProf W -experiment.peak.broad_lorentz_x = 0.0 # FullProf X -experiment.peak.broad_lorentz_y = 0.083044 # FullProf Y +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') - -# %% [markdown] -# ## Compare each engine against FullProf -# -# The FullProf reference is drawn as a solid blue line and the engine as -# a red dashed line, with the residual below and closeness metrics in the -# top-left corner. +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'lbco', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## ed-crysfml VS FullProf + # %% +experiment.calculator.type = 'crysfml' +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + +project.display.fit.results() + project.display.pattern_comparison( 'lbco', reference=calc_fullprof, candidate=calc_ed_crysfml, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', -) - -# %% [markdown] -# ## Compare the two engines with each other - -# %% -project.display.pattern_comparison( - 'lbco', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-crysfml', ) # %% [markdown] # ## Agreement check -# -# A single table scores every pair against documented tolerances, with a -# check/cross per metric; an out-of-tolerance value is shown in red and -# raises, so the page fails as a regression check. # %% -verify.assert_patterns_agree([ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), -]) +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), + ], +) diff --git a/docs/docs/verification/pd-neut-cwl_pv_pbso4.ipynb b/docs/docs/verification/pd-neut-cwl_pv_pbso4.ipynb index cb5681c35..23f517d8a 100644 --- a/docs/docs/verification/pd-neut-cwl_pv_pbso4.ipynb +++ b/docs/docs/verification/pd-neut-cwl_pv_pbso4.ipynb @@ -24,19 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# PbSO₄ — neutron powder, constant wavelength, pseudo-Voigt\n", - "\n", - "This page calculates the **same** PbSO₄ diffraction pattern with each\n", - "EasyDiffraction engine (`cryspy`, `crysfml`) and compares both against a\n", - "**FullProf** reference profile — all on identical input parameters and\n", - "**without any fitting**. It doubles as a regression check run by\n", - "`pixi run script-tests`.\n", - "\n", - "The peak shape here is a plain **pseudo-Voigt** (no asymmetry); a\n", - "companion page repeats the comparison with a pseudo-Voigt plus\n", - "empirical axial-divergence asymmetry. The structure is defined directly\n", - "in code, and the experiment grid and FullProf reference come from the\n", - "project's reference profile." + "# PbSO₄ — neutron powder, constant wavelength, pseudo-Voigt" ] }, { @@ -56,28 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference\n", - "\n", - "The reference profile provides both the x-grid the engines calculate on\n", - "and the reference curve `calc_fullprof`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv_pbso4'\n", - "x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'pbso41.sub'))" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -85,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -94,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -103,7 +69,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -111,8 +77,8 @@ "\n", "structure.space_group.name_h_m = 'P n m a' # FullProf Space group symbol\n", "\n", - "structure.cell.length_a = 8.477994 # FullProf a\n", - "structure.cell.length_b = 5.396484 # FullProf b\n", + "structure.cell.length_a = 8.477992 # FullProf a\n", + "structure.cell.length_b = 5.396482 # FullProf b\n", "structure.cell.length_c = 6.957715 # FullProf c\n", "\n", "structure.atom_sites.create(\n", @@ -122,7 +88,7 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.16709, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.38041, # FullProf Biso\n", + " adp_iso=1.38058, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='S', # FullProf Atom\n", @@ -131,7 +97,7 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.68401, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.36153, # FullProf Biso\n", + " adp_iso=0.36192, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O1', # FullProf Atom\n", @@ -140,7 +106,7 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.59542, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=2.03647, # FullProf Biso\n", + " adp_iso=2.03661, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O2', # FullProf Atom\n", @@ -149,7 +115,7 @@ " fract_y=0.25, # FullProf Y\n", " fract_z=0.54359, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.50403, # FullProf Biso\n", + " adp_iso=1.50417, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='O3', # FullProf Atom\n", @@ -158,12 +124,47 @@ " fract_y=0.02713, # FullProf Y\n", " fract_z=0.80863, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=1.34335, # FullProf Biso\n", + " adp_iso=1.34347, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv_pbso4'\n", + "FULLPROF_PRF_FILE = 'pbso4.prf'\n", + "FULLPROF_BAC_FILE = 'pbso4.bac'\n", + "FULLPROF_ZERO = -0.14357 # FullProf Zero\n", + "FULLPROF_SCALE = 1.467900 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.912000 # FullProf Lambda\n", + "FULLPROF_U = 0.139488 # FullProf U\n", + "FULLPROF_V = -0.414074 # FullProf V\n", + "FULLPROF_W = 0.388200 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.086383 # FullProf Y\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, { "cell_type": "markdown", "id": "9", @@ -188,16 +189,17 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='pbso4', scale=1.467791) # FullProf Scale\n", + "experiment.linked_phases.create(id='pbso4', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_wavelength = 1.912 # FullProf Lambda\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", "\n", "experiment.peak.type = 'pseudo-voigt'\n", - "experiment.peak.broad_gauss_u = 0.139504 # FullProf U\n", - "experiment.peak.broad_gauss_v = -0.414070 # FullProf V\n", - "experiment.peak.broad_gauss_w = 0.388228 # FullProf W\n", - "experiment.peak.broad_lorentz_x = 0.0 # FullProf X\n", - "experiment.peak.broad_lorentz_y = 0.086387 # FullProf Y\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", "\n", "project.experiments.add(experiment)" ] @@ -207,7 +209,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -217,102 +219,68 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" - ] - }, - { - "cell_type": "markdown", - "id": "13", - "metadata": {}, - "source": [ - "## Compare each engine against FullProf\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", "\n", - "The FullProf reference is drawn as a solid blue line and the engine as\n", - "a red dashed line, with the residual below and closeness metrics in the\n", - "top-left corner." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ "project.display.pattern_comparison(\n", " 'pbso4',\n", " reference=calc_fullprof,\n", " candidate=calc_ed_cryspy,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.pattern_comparison(\n", - " 'pbso4',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_crysfml,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-cryspy',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "13", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## ed-crysfml VS FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "14", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'crysfml'\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'pbso4',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "15", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "A single table scores every pair against documented tolerances, with a\n", - "check/cross per metric; an out-of-tolerance value is shown in red and\n", - "raises, so the page fails as a regression check." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "16", "metadata": {}, "outputs": [], "source": [ - "verify.assert_patterns_agree([\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", - "])" + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", + " ],\n", + ")" ] } ], diff --git a/docs/docs/verification/pd-neut-cwl_pv_pbso4.py b/docs/docs/verification/pd-neut-cwl_pv_pbso4.py index ea5836a52..7f73aa3a5 100644 --- a/docs/docs/verification/pd-neut-cwl_pv_pbso4.py +++ b/docs/docs/verification/pd-neut-cwl_pv_pbso4.py @@ -1,17 +1,5 @@ # %% [markdown] # # PbSO₄ — neutron powder, constant wavelength, pseudo-Voigt -# -# This page calculates the **same** PbSO₄ diffraction pattern with each -# EasyDiffraction engine (`cryspy`, `crysfml`) and compares both against a -# **FullProf** reference profile — all on identical input parameters and -# **without any fitting**. It doubles as a regression check run by -# `pixi run script-tests`. -# -# The peak shape here is a plain **pseudo-Voigt** (no asymmetry); a -# companion page repeats the comparison with a pseudo-Voigt plus -# empirical axial-divergence asymmetry. The structure is defined directly -# in code, and the experiment grid and FullProf reference come from the -# project's reference profile. # %% import easydiffraction as ed @@ -19,16 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# The reference profile provides both the x-grid the engines calculate on -# and the reference curve `calc_fullprof`. - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_pv_pbso4' -x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'pbso41.sub')) - # %% [markdown] # ## Build the project @@ -43,8 +21,8 @@ structure.space_group.name_h_m = 'P n m a' # FullProf Space group symbol -structure.cell.length_a = 8.477994 # FullProf a -structure.cell.length_b = 5.396484 # FullProf b +structure.cell.length_a = 8.477992 # FullProf a +structure.cell.length_b = 5.396482 # FullProf b structure.cell.length_c = 6.957715 # FullProf c structure.atom_sites.create( @@ -54,7 +32,7 @@ fract_y=0.25, # FullProf Y fract_z=0.16709, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.38041, # FullProf Biso + adp_iso=1.38058, # FullProf Biso ) structure.atom_sites.create( label='S', # FullProf Atom @@ -63,7 +41,7 @@ fract_y=0.25, # FullProf Y fract_z=0.68401, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=0.36153, # FullProf Biso + adp_iso=0.36192, # FullProf Biso ) structure.atom_sites.create( label='O1', # FullProf Atom @@ -72,7 +50,7 @@ fract_y=0.25, # FullProf Y fract_z=0.59542, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=2.03647, # FullProf Biso + adp_iso=2.03661, # FullProf Biso ) structure.atom_sites.create( label='O2', # FullProf Atom @@ -81,7 +59,7 @@ fract_y=0.25, # FullProf Y fract_z=0.54359, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.50403, # FullProf Biso + adp_iso=1.50417, # FullProf Biso ) structure.atom_sites.create( label='O3', # FullProf Atom @@ -90,11 +68,34 @@ fract_y=0.02713, # FullProf Y fract_z=0.80863, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=1.34335, # FullProf Biso + adp_iso=1.34347, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_pv_pbso4' +FULLPROF_PRF_FILE = 'pbso4.prf' +FULLPROF_BAC_FILE = 'pbso4.bac' +FULLPROF_ZERO = -0.14357 # FullProf Zero +FULLPROF_SCALE = 1.467900 # FullProf Scale +FULLPROF_WAVELENGTH = 1.912000 # FullProf Lambda +FULLPROF_U = 0.139488 # FullProf U +FULLPROF_V = -0.414074 # FullProf V +FULLPROF_W = 0.388200 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.086383 # FullProf Y + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + # %% [markdown] # ## Create the experiment @@ -108,73 +109,59 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='pbso4', scale=1.467791) # FullProf Scale +experiment.linked_phases.create(id='pbso4', scale=FULLPROF_SCALE) -experiment.instrument.setup_wavelength = 1.912 # FullProf Lambda +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO experiment.peak.type = 'pseudo-voigt' -experiment.peak.broad_gauss_u = 0.139504 # FullProf U -experiment.peak.broad_gauss_v = -0.414070 # FullProf V -experiment.peak.broad_gauss_w = 0.388228 # FullProf W -experiment.peak.broad_lorentz_x = 0.0 # FullProf X -experiment.peak.broad_lorentz_y = 0.086387 # FullProf Y +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') - -# %% [markdown] -# ## Compare each engine against FullProf -# -# The FullProf reference is drawn as a solid blue line and the engine as -# a red dashed line, with the residual below and closeness metrics in the -# top-left corner. +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'pbso4', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## ed-crysfml VS FullProf + # %% +experiment.calculator.type = 'crysfml' +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + project.display.pattern_comparison( 'pbso4', reference=calc_fullprof, candidate=calc_ed_crysfml, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', -) - -# %% [markdown] -# ## Compare the two engines with each other - -# %% -project.display.pattern_comparison( - 'pbso4', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-crysfml', ) # %% [markdown] # ## Agreement check -# -# A single table scores every pair against documented tolerances, with a -# check/cross per metric; an out-of-tolerance value is shown in red and -# raises, so the page fails as a regression check. # %% -verify.assert_patterns_agree([ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), -]) +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), + ], +) diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.ipynb b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.ipynb new file mode 100644 index 000000000..b6356a190 --- /dev/null +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.ipynb @@ -0,0 +1,305 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "0", + "metadata": { + "tags": [ + "hide-in-docs" + ] + }, + "outputs": [], + "source": [ + "# Check whether easydiffraction is installed; install it if needed.\n", + "# Required for remote environments such as Google Colab.\n", + "import importlib.util\n", + "\n", + "if importlib.util.find_spec('easydiffraction') is None:\n", + " %pip install easydiffraction" + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, + "source": [ + "# LaB₆ — neutron powder, constant wavelength, SyCos/SySin" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2", + "metadata": {}, + "outputs": [], + "source": [ + "import easydiffraction as ed\n", + "from easydiffraction import ExperimentFactory\n", + "from easydiffraction import StructureFactory\n", + "from easydiffraction.analysis import verification as verify" + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## Build the project" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "project = ed.Project()" + ] + }, + { + "cell_type": "markdown", + "id": "5", + "metadata": {}, + "source": [ + "## Define the structure" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "structure = StructureFactory.from_scratch(name='lab6')\n", + "structure.space_group.name_h_m = 'P m -3 m' # FullProf Space group symbol\n", + "structure.cell.length_a = 4.156885 # FullProf a\n", + "structure.atom_sites.create(\n", + " label='La', # FullProf Atom\n", + " type_symbol='La', # FullProf Typ\n", + " fract_x=0.0, # FullProf X\n", + " fract_y=0.0, # FullProf Y\n", + " fract_z=0.0, # FullProf Z\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.25812, # FullProf Biso\n", + ")\n", + "structure.atom_sites.create(\n", + " label='B', # FullProf Atom\n", + " type_symbol='11B', # FullProf \"B11 0.66500 0.00000 0\"\n", + " fract_x=0.19972, # FullProf X\n", + " fract_y=0.5, # FullProf Y\n", + " fract_z=0.5, # FullProf Z\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.11925, # FullProf Biso\n", + ")\n", + "\n", + "project.structures.add(structure)" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6'\n", + "FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_noAbs_noSLDL.prf'\n", + "FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_noAbs_noSLDL.bac'\n", + "FULLPROF_ZERO = -0.45778 # FullProf Zero\n", + "FULLPROF_SCALE = 42.98374 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.623899 # FullProf Lambda\n", + "FULLPROF_U = 0.143431 # FullProf U\n", + "FULLPROF_V = -0.523140 # FullProf V\n", + "FULLPROF_W = 0.590412 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.054515 # FullProf Y\n", + "FULLPROF_SYCOS = 0.01153 # FullProf SyCos\n", + "FULLPROF_SYSIN = 0.24334 # FullProf SySin\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "## Create the experiment" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "10", + "metadata": {}, + "outputs": [], + "source": [ + "experiment = ExperimentFactory.from_scratch(\n", + " name='lab6',\n", + " sample_form='powder',\n", + " beam_mode='constant wavelength',\n", + " radiation_probe='neutron',\n", + " scattering_type='bragg',\n", + ")\n", + "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", + "\n", + "experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE)\n", + "\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", + "# SyCos/SySin (cryspy-only) are set in the cryspy section below.\n", + "\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "\n", + "project.experiments.add(experiment)" + ] + }, + { + "cell_type": "markdown", + "id": "11", + "metadata": {}, + "source": [ + "## ed-cryspy VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS\n", + "experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN\n", + "\n", + "experiment.calculator.type = 'cryspy'\n", + "\n", + "project.analysis.calculate()\n", + "\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "## ed-crysfml VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.calculator.type = 'crysfml'\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "## Fit ed-crysfml to FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.linked_phases['lab6'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml (refined)',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "## Agreement check" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", + " ],\n", + " raise_on_failure=False,\n", + ")" + ] + } + ], + "metadata": { + "jupytext": { + "cell_metadata_filter": "-all", + "main_language": "python", + "notebook_metadata_filter": "-all" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.py b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.py new file mode 100644 index 000000000..3b242bac5 --- /dev/null +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs-nosldl_lab6.py @@ -0,0 +1,164 @@ +# %% [markdown] +# # LaB₆ — neutron powder, constant wavelength, SyCos/SySin + +# %% +import easydiffraction as ed +from easydiffraction import ExperimentFactory +from easydiffraction import StructureFactory +from easydiffraction.analysis import verification as verify + +# %% [markdown] +# ## Build the project + +# %% +project = ed.Project() + +# %% [markdown] +# ## Define the structure + +# %% +structure = StructureFactory.from_scratch(name='lab6') +structure.space_group.name_h_m = 'P m -3 m' # FullProf Space group symbol +structure.cell.length_a = 4.156885 # FullProf a +structure.atom_sites.create( + label='La', # FullProf Atom + type_symbol='La', # FullProf Typ + fract_x=0.0, # FullProf X + fract_y=0.0, # FullProf Y + fract_z=0.0, # FullProf Z + adp_type='Biso', # FullProf Biso + adp_iso=0.25812, # FullProf Biso +) +structure.atom_sites.create( + label='B', # FullProf Atom + type_symbol='11B', # FullProf "B11 0.66500 0.00000 0" + fract_x=0.19972, # FullProf X + fract_y=0.5, # FullProf Y + fract_z=0.5, # FullProf Z + adp_type='Biso', # FullProf Biso + adp_iso=0.11925, # FullProf Biso +) + +project.structures.add(structure) + +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6' +FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_noAbs_noSLDL.prf' +FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_noAbs_noSLDL.bac' +FULLPROF_ZERO = -0.45778 # FullProf Zero +FULLPROF_SCALE = 42.98374 # FullProf Scale +FULLPROF_WAVELENGTH = 1.623899 # FullProf Lambda +FULLPROF_U = 0.143431 # FullProf U +FULLPROF_V = -0.523140 # FullProf V +FULLPROF_W = 0.590412 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.054515 # FullProf Y +FULLPROF_SYCOS = 0.01153 # FullProf SyCos +FULLPROF_SYSIN = 0.24334 # FullProf SySin + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + +# %% [markdown] +# ## Create the experiment + +# %% +experiment = ExperimentFactory.from_scratch( + name='lab6', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='bragg', +) +verify.set_reference_as_measured(experiment, x, calc_fullprof) + +experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE) + +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO +# SyCos/SySin (cryspy-only) are set in the cryspy section below. + +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y + +project.experiments.add(experiment) + +# %% [markdown] +# ## ed-cryspy VS FullProf + +# %% +experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS +experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN + +experiment.calculator.type = 'cryspy' + +project.analysis.calculate() + +calc_ed_cryspy = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_cryspy, + reference_label='FullProf', + candidate_label='ed-cryspy', +) + +# %% [markdown] +# ## ed-crysfml VS FullProf + +# %% +experiment.calculator.type = 'crysfml' +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', +) + +# %% [markdown] +# ## Fit ed-crysfml to FullProf + +# %% +experiment.linked_phases['lab6'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_crysfml_refined, + reference_label='FullProf', + candidate_label='ed-crysfml (refined)', +) + +# %% [markdown] +# ## Agreement check + +# %% +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), + ], + raise_on_failure=False, +) diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.ipynb b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.ipynb new file mode 100644 index 000000000..9cb39f457 --- /dev/null +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.ipynb @@ -0,0 +1,356 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "0", + "metadata": { + "tags": [ + "hide-in-docs" + ] + }, + "outputs": [], + "source": [ + "# Check whether easydiffraction is installed; install it if needed.\n", + "# Required for remote environments such as Google Colab.\n", + "import importlib.util\n", + "\n", + "if importlib.util.find_spec('easydiffraction') is None:\n", + " %pip install easydiffraction" + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, + "source": [ + "# LaB₆ — neutron powder, constant wavelength, FCJ asymmetry" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2", + "metadata": {}, + "outputs": [], + "source": [ + "import easydiffraction as ed\n", + "from easydiffraction import ExperimentFactory\n", + "from easydiffraction import StructureFactory\n", + "from easydiffraction.analysis import verification as verify" + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## Build the project" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "project = ed.Project()" + ] + }, + { + "cell_type": "markdown", + "id": "5", + "metadata": {}, + "source": [ + "## Define the structure" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "structure = StructureFactory.from_scratch(name='lab6')\n", + "structure.space_group.name_h_m = 'P m -3 m' # FullProf Space group symbol\n", + "structure.cell.length_a = 4.156885 # FullProf a\n", + "structure.atom_sites.create(\n", + " label='La', # FullProf Atom\n", + " type_symbol='La', # FullProf Typ\n", + " fract_x=0.0, # FullProf X\n", + " fract_y=0.0, # FullProf Y\n", + " fract_z=0.0, # FullProf Z\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.32249, # FullProf Biso\n", + ")\n", + "structure.atom_sites.create(\n", + " label='B', # FullProf Atom\n", + " type_symbol='11B', # FullProf \"B11\"\n", + " fract_x=0.19978, # FullProf X\n", + " fract_y=0.5, # FullProf Y\n", + " fract_z=0.5, # FullProf Z\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.16910, # FullProf Biso\n", + ")\n", + "\n", + "project.structures.add(structure)" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6'\n", + "FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_noAbs.prf'\n", + "FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_noAbs.bac'\n", + "FULLPROF_ZERO = -0.21148 # FullProf Zero\n", + "FULLPROF_SCALE = 44.51785 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.622528 # FullProf Lambda\n", + "FULLPROF_U = 0.089670 # FullProf U\n", + "FULLPROF_V = -0.375862 # FullProf V\n", + "FULLPROF_W = 0.476309 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.052528 # FullProf Y\n", + "FULLPROF_SYCOS = 0.05290 # FullProf SyCos\n", + "FULLPROF_SYSIN = 0.09073 # FullProf SySin\n", + "FULLPROF_S_L = 0.08000 # FullProf S_L\n", + "FULLPROF_D_L = 0.08000 # FullProf D_L\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "## Create the experiment" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "10", + "metadata": {}, + "outputs": [], + "source": [ + "experiment = ExperimentFactory.from_scratch(\n", + " name='lab6',\n", + " sample_form='powder',\n", + " beam_mode='constant wavelength',\n", + " radiation_probe='neutron',\n", + " scattering_type='bragg',\n", + ")\n", + "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", + "\n", + "experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE)\n", + "\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", + "\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "# Engine-specific corrections are applied in each engine's section below:\n", + "# SyCos/SySin (cryspy only) and the FCJ S_L/D_L asymmetry (crysfml only).\n", + "\n", + "project.experiments.add(experiment)" + ] + }, + { + "cell_type": "markdown", + "id": "11", + "metadata": {}, + "source": [ + "## ed-cryspy VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS\n", + "experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN\n", + "\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "## Fit ed-cryspy to FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.linked_phases['lab6'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "experiment.instrument.calib_sample_displacement.free = True\n", + "experiment.instrument.calib_sample_transparency.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy (refined)',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "## ed-crysfml VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.calculator.type = 'crysfml'\n", + "experiment.peak.type = 'thompson-cox-hastings'\n", + "experiment.linked_phases['lab6'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['lab6'].scale.free = False\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", + "experiment.instrument.calib_twotheta_offset.free = False\n", + "experiment.instrument.calib_sample_displacement.free = False\n", + "experiment.instrument.calib_sample_transparency.free = False\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "experiment.peak.asym_fcj_1 = FULLPROF_S_L\n", + "experiment.peak.asym_fcj_2 = FULLPROF_D_L\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "## Fit ed-crysfml to FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.linked_phases['lab6'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml (refined)',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "19", + "metadata": {}, + "source": [ + "## Agreement check" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "20", + "metadata": {}, + "outputs": [], + "source": [ + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", + " ],\n", + " raise_on_failure=False,\n", + ")" + ] + } + ], + "metadata": { + "jupytext": { + "cell_metadata_filter": "-all", + "main_language": "python", + "notebook_metadata_filter": "-all" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.py b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.py new file mode 100644 index 000000000..cf0aa0511 --- /dev/null +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj-noabs_lab6.py @@ -0,0 +1,203 @@ +# %% [markdown] +# # LaB₆ — neutron powder, constant wavelength, FCJ asymmetry + +# %% +import easydiffraction as ed +from easydiffraction import ExperimentFactory +from easydiffraction import StructureFactory +from easydiffraction.analysis import verification as verify + +# %% [markdown] +# ## Build the project + +# %% +project = ed.Project() + +# %% [markdown] +# ## Define the structure + +# %% +structure = StructureFactory.from_scratch(name='lab6') +structure.space_group.name_h_m = 'P m -3 m' # FullProf Space group symbol +structure.cell.length_a = 4.156885 # FullProf a +structure.atom_sites.create( + label='La', # FullProf Atom + type_symbol='La', # FullProf Typ + fract_x=0.0, # FullProf X + fract_y=0.0, # FullProf Y + fract_z=0.0, # FullProf Z + adp_type='Biso', # FullProf Biso + adp_iso=0.32249, # FullProf Biso +) +structure.atom_sites.create( + label='B', # FullProf Atom + type_symbol='11B', # FullProf "B11" + fract_x=0.19978, # FullProf X + fract_y=0.5, # FullProf Y + fract_z=0.5, # FullProf Z + adp_type='Biso', # FullProf Biso + adp_iso=0.16910, # FullProf Biso +) + +project.structures.add(structure) + +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6' +FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A_noAbs.prf' +FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A_noAbs.bac' +FULLPROF_ZERO = -0.21148 # FullProf Zero +FULLPROF_SCALE = 44.51785 # FullProf Scale +FULLPROF_WAVELENGTH = 1.622528 # FullProf Lambda +FULLPROF_U = 0.089670 # FullProf U +FULLPROF_V = -0.375862 # FullProf V +FULLPROF_W = 0.476309 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.052528 # FullProf Y +FULLPROF_SYCOS = 0.05290 # FullProf SyCos +FULLPROF_SYSIN = 0.09073 # FullProf SySin +FULLPROF_S_L = 0.08000 # FullProf S_L +FULLPROF_D_L = 0.08000 # FullProf D_L + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + +# %% [markdown] +# ## Create the experiment + +# %% +experiment = ExperimentFactory.from_scratch( + name='lab6', + sample_form='powder', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='bragg', +) +verify.set_reference_as_measured(experiment, x, calc_fullprof) + +experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE) + +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO + +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +# Engine-specific corrections are applied in each engine's section below: +# SyCos/SySin (cryspy only) and the FCJ S_L/D_L asymmetry (crysfml only). + +project.experiments.add(experiment) + +# %% [markdown] +# ## ed-cryspy VS FullProf + +# %% +experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS +experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN + +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_cryspy, + reference_label='FullProf', + candidate_label='ed-cryspy', +) + +# %% [markdown] +# ## Fit ed-cryspy to FullProf + +# %% +experiment.linked_phases['lab6'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True +experiment.instrument.calib_sample_displacement.free = True +experiment.instrument.calib_sample_transparency.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_cryspy_refined, + reference_label='FullProf', + candidate_label='ed-cryspy (refined)', +) + +# %% [markdown] +# ## ed-crysfml VS FullProf + +# %% +experiment.calculator.type = 'crysfml' +experiment.peak.type = 'thompson-cox-hastings' +experiment.linked_phases['lab6'].scale = FULLPROF_SCALE +experiment.linked_phases['lab6'].scale.free = False +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO +experiment.instrument.calib_twotheta_offset.free = False +experiment.instrument.calib_sample_displacement.free = False +experiment.instrument.calib_sample_transparency.free = False +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +experiment.peak.asym_fcj_1 = FULLPROF_S_L +experiment.peak.asym_fcj_2 = FULLPROF_D_L + +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', +) + +# %% [markdown] +# ## Fit ed-crysfml to FullProf + +# %% +experiment.linked_phases['lab6'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc + +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_crysfml_refined, + reference_label='FullProf', + candidate_label='ed-crysfml (refined)', +) + +# %% [markdown] +# ## Agreement check + +# %% +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), + ], + raise_on_failure=False, +) diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.ipynb b/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.ipynb index e285b2fae..f14b39dc3 100644 --- a/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.ipynb +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.ipynb @@ -24,12 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# LaB₆ — neutron powder, constant wavelength, Thompson–Cox–Hastings\n", - "\n", - "A **prepared** verification for the FullProf `SyCos`/`SySin` systematic\n", - "peak-position corrections (sample displacement and transparency), using\n", - "the real LaB6 dataset from\n", - "[cryspy issue #38](https://github.com/ikibalin/cryspy/issues/38).\n" + "# LaB₆ — neutron powder, constant wavelength, sample absorption" ] }, { @@ -49,34 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference\n", - "\n", - "The FullProf **calculated** profile is exported as a two-column\n", - "(2θ, intensity) `.sub` holding the Bragg contribution only (no\n", - "background), so the engines are compared against FullProf's own\n", - "calculation, consistent with the other Verification pages." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_tch-fcj_lab6'\n", - "x, calc_fullprof = verify.load_columned_profile(\n", - " str(reference_dir / 'ECH0030684_LaB6_1p622A1.sub'),\n", - " skip_rows=1,\n", - " columns=(0, 1),\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -84,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -93,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -102,7 +69,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -116,24 +83,60 @@ " fract_y=0.0, # FullProf Y\n", " fract_z=0.0, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.53405, # FullProf Biso\n", + " adp_iso=0.59951, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='B', # FullProf Atom\n", - " # ❌ returned a\n", - " # result with an exception set\n", - " # type_symbol='11B', # FullProf \"B11 0.66500 0.00000 0\"\n", - " type_symbol='B', # FullProf \"B11 0.66500 0.00000 0\"\n", - " fract_x=0.19972, # FullProf X\n", + " type_symbol='11B', # FullProf \"B11\"\n", + " fract_x=0.19978, # FullProf X\n", " fract_y=0.5, # FullProf Y\n", " fract_z=0.5, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.39406, # FullProf Biso\n", + " adp_iso=0.44499, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6'\n", + "FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A.prf'\n", + "FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A.bac'\n", + "FULLPROF_ZERO = -0.21110 # FullProf Zero\n", + "FULLPROF_SCALE = 141.1285 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 1.622527 # FullProf Lambda\n", + "FULLPROF_U = 0.089664 # FullProf U\n", + "FULLPROF_V = -0.375792 # FullProf V\n", + "FULLPROF_W = 0.476524 # FullProf W\n", + "FULLPROF_X = 0.0 # FullProf X\n", + "FULLPROF_Y = 0.052425 # FullProf Y\n", + "FULLPROF_SYCOS = 0.05281 # FullProf SyCos\n", + "FULLPROF_SYSIN = 0.09068 # FullProf SySin\n", + "FULLPROF_S_L = 0.08000 # FullProf S_L\n", + "FULLPROF_D_L = 0.08000 # FullProf D_L\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, { "cell_type": "markdown", "id": "9", @@ -158,16 +161,19 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='lab6', scale=136.0509) # FullProf Scale\n", + "experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_wavelength = 1.623891 # FullProf Lambda\n", - "experiment.instrument.calib_twotheta_offset = -0.45497 # FullProf Zero\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", "\n", - "experiment.peak.broad_gauss_u = 0.143361 # FullProf U\n", - "experiment.peak.broad_gauss_v = -0.522147 # FullProf V\n", - "experiment.peak.broad_gauss_w = 0.590413 # FullProf W\n", - "experiment.peak.broad_lorentz_x = 0.0 # FullProf X\n", - "experiment.peak.broad_lorentz_y = 0.054268 # FullProf Y\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "# Engine-specific corrections are applied in each engine's section below:\n", + "# SyCos/SySin (cryspy only) and the FCJ S_L/D_L asymmetry (crysfml only).\n", + "# Sample absorption (muR = 0.7) is modelled by neither engine.\n", "\n", "project.experiments.add(experiment)" ] @@ -177,15 +183,7 @@ "id": "11", "metadata": {}, "source": [ - "## SyCos / SySin (pending EasyDiffraction support)\n", - "\n", - "FullProf applies sample-displacement (`SyCos`) and transparency\n", - "(`SySin`) peak-position shifts on top of `Zero` (see issue #117). The\n", - "CWL instrument category does not expose them yet, so the two lines\n", - "below are kept commented out with the FullProf `.pcr` values —\n", - "uncomment them once the parameters land to finish this page. As with\n", - "`Zero` (`calib_twotheta_offset` above), the cross-code convention may\n", - "differ, so the values may need the same adjustment when wired in." + "## ed-cryspy VS FullProf" ] }, { @@ -195,8 +193,20 @@ "metadata": {}, "outputs": [], "source": [ - "# experiment.instrument.calib_sycos = 0.05395 # FullProf SyCos\n", - "# experiment.instrument.calib_sysin = 0.09127 # FullProf SySin" + "experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS\n", + "experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN\n", + "\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" ] }, { @@ -204,7 +214,7 @@ "id": "13", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## Fit ed-cryspy to FullProf" ] }, { @@ -214,8 +224,24 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" + "experiment.linked_phases['lab6'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "experiment.instrument.calib_sample_displacement.free = True\n", + "experiment.instrument.calib_sample_transparency.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'lab6',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy (refined)',\n", + ")" ] }, { @@ -223,12 +249,7 @@ "id": "15", "metadata": {}, "source": [ - "## Compare each engine against FullProf\n", - "\n", - "Until the corrections above are supported the engines will show\n", - "systematic peak-position offsets against the FullProf calculated\n", - "profile, which is the discrepancy this page is being prepared to\n", - "verify." + "## ed-crysfml VS FullProf" ] }, { @@ -238,70 +259,79 @@ "metadata": {}, "outputs": [], "source": [ - "project.display.pattern_comparison(\n", - " 'lab6',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "17", - "metadata": {}, - "outputs": [], - "source": [ + "experiment.calculator.type = 'crysfml'\n", + "experiment.peak.type = 'thompson-cox-hastings'\n", + "experiment.linked_phases['lab6'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['lab6'].scale.free = False\n", + "experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO\n", + "experiment.instrument.calib_twotheta_offset.free = False\n", + "experiment.instrument.calib_sample_displacement.free = False\n", + "experiment.instrument.calib_sample_transparency.free = False\n", + "experiment.peak.broad_gauss_u = FULLPROF_U\n", + "experiment.peak.broad_gauss_v = FULLPROF_V\n", + "experiment.peak.broad_gauss_w = FULLPROF_W\n", + "experiment.peak.broad_lorentz_x = FULLPROF_X\n", + "experiment.peak.broad_lorentz_y = FULLPROF_Y\n", + "experiment.peak.asym_fcj_1 = FULLPROF_S_L\n", + "experiment.peak.asym_fcj_2 = FULLPROF_D_L\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'lab6',\n", " reference=calc_fullprof,\n", " candidate=calc_ed_crysfml,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "17", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## Fit ed-crysfml to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "18", "metadata": {}, "outputs": [], "source": [ + "experiment.linked_phases['lab6'].scale.free = True\n", + "experiment.instrument.calib_twotheta_offset.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'lab6',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml (refined)',\n", ")" ] }, { "cell_type": "markdown", - "id": "20", + "id": "19", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "Reported without failing CI (`raise_on_failure=False`) while the\n", - "corrections are unsupported; the page is also skipped via `ci_skip.txt`." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "21", + "id": "20", "metadata": {}, "outputs": [], "source": [ @@ -309,7 +339,6 @@ " [\n", " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", " ],\n", " raise_on_failure=False,\n", ")" diff --git a/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.py b/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.py index 4f6cb7bed..9d98b0008 100644 --- a/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.py +++ b/docs/docs/verification/pd-neut-cwl_tch-fcj_lab6.py @@ -1,11 +1,5 @@ # %% [markdown] -# # LaB₆ — neutron powder, constant wavelength, Thompson–Cox–Hastings -# -# A **prepared** verification for the FullProf `SyCos`/`SySin` systematic -# peak-position corrections (sample displacement and transparency), using -# the real LaB6 dataset from -# [cryspy issue #38](https://github.com/ikibalin/cryspy/issues/38). -# +# # LaB₆ — neutron powder, constant wavelength, sample absorption # %% import easydiffraction as ed @@ -13,22 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# The FullProf **calculated** profile is exported as a two-column -# (2θ, intensity) `.sub` holding the Bragg contribution only (no -# background), so the engines are compared against FullProf's own -# calculation, consistent with the other Verification pages. - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-cwl_tch-fcj_lab6' -x, calc_fullprof = verify.load_columned_profile( - str(reference_dir / 'ECH0030684_LaB6_1p622A1.sub'), - skip_rows=1, - columns=(0, 1), -) - # %% [markdown] # ## Build the project @@ -49,23 +27,47 @@ fract_y=0.0, # FullProf Y fract_z=0.0, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=0.53405, # FullProf Biso + adp_iso=0.59951, # FullProf Biso ) structure.atom_sites.create( label='B', # FullProf Atom - # ❌ returned a - # result with an exception set - # type_symbol='11B', # FullProf "B11 0.66500 0.00000 0" - type_symbol='B', # FullProf "B11 0.66500 0.00000 0" - fract_x=0.19972, # FullProf X + type_symbol='11B', # FullProf "B11" + fract_x=0.19978, # FullProf X fract_y=0.5, # FullProf Y fract_z=0.5, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=0.39406, # FullProf Biso + adp_iso=0.44499, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-cwl_tch-fcj_lab6' +FULLPROF_PRF_FILE = 'ECH0030684_LaB6_1p622A.prf' +FULLPROF_BAC_FILE = 'ECH0030684_LaB6_1p622A.bac' +FULLPROF_ZERO = -0.21110 # FullProf Zero +FULLPROF_SCALE = 141.1285 # FullProf Scale +FULLPROF_WAVELENGTH = 1.622527 # FullProf Lambda +FULLPROF_U = 0.089664 # FullProf U +FULLPROF_V = -0.375792 # FullProf V +FULLPROF_W = 0.476524 # FullProf W +FULLPROF_X = 0.0 # FullProf X +FULLPROF_Y = 0.052425 # FullProf Y +FULLPROF_SYCOS = 0.05281 # FullProf SyCos +FULLPROF_SYSIN = 0.09068 # FullProf SySin +FULLPROF_S_L = 0.08000 # FullProf S_L +FULLPROF_D_L = 0.08000 # FullProf D_L + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + # %% [markdown] # ## Create the experiment @@ -79,91 +81,124 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='lab6', scale=136.0509) # FullProf Scale +experiment.linked_phases.create(id='lab6', scale=FULLPROF_SCALE) -experiment.instrument.setup_wavelength = 1.623891 # FullProf Lambda -experiment.instrument.calib_twotheta_offset = -0.45497 # FullProf Zero +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO -experiment.peak.broad_gauss_u = 0.143361 # FullProf U -experiment.peak.broad_gauss_v = -0.522147 # FullProf V -experiment.peak.broad_gauss_w = 0.590413 # FullProf W -experiment.peak.broad_lorentz_x = 0.0 # FullProf X -experiment.peak.broad_lorentz_y = 0.054268 # FullProf Y +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +# Engine-specific corrections are applied in each engine's section below: +# SyCos/SySin (cryspy only) and the FCJ S_L/D_L asymmetry (crysfml only). +# Sample absorption (muR = 0.7) is modelled by neither engine. project.experiments.add(experiment) # %% [markdown] -# ## SyCos / SySin (pending EasyDiffraction support) -# -# FullProf applies sample-displacement (`SyCos`) and transparency -# (`SySin`) peak-position shifts on top of `Zero` (see issue #117). The -# CWL instrument category does not expose them yet, so the two lines -# below are kept commented out with the FullProf `.pcr` values — -# uncomment them once the parameters land to finish this page. As with -# `Zero` (`calib_twotheta_offset` above), the cross-code convention may -# differ, so the values may need the same adjustment when wired in. +# ## ed-cryspy VS FullProf # %% -# experiment.instrument.calib_sycos = 0.05395 # FullProf SyCos -# experiment.instrument.calib_sysin = 0.09127 # FullProf SySin +experiment.instrument.calib_sample_displacement = FULLPROF_SYCOS +experiment.instrument.calib_sample_transparency = FULLPROF_SYSIN -# %% [markdown] -# ## Calculate the pattern with each engine +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') +project.display.pattern_comparison( + 'lab6', + reference=calc_fullprof, + candidate=calc_ed_cryspy, + reference_label='FullProf', + candidate_label='ed-cryspy', +) # %% [markdown] -# ## Compare each engine against FullProf -# -# Until the corrections above are supported the engines will show -# systematic peak-position offsets against the FullProf calculated -# profile, which is the discrepancy this page is being prepared to -# verify. +# ## Fit ed-cryspy to FullProf # %% +experiment.linked_phases['lab6'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True +experiment.instrument.calib_sample_displacement.free = True +experiment.instrument.calib_sample_transparency.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'lab6', reference=calc_fullprof, - candidate=calc_ed_cryspy, + candidate=calc_ed_cryspy_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy (refined)', ) +# %% [markdown] +# ## ed-crysfml VS FullProf + # %% +experiment.calculator.type = 'crysfml' +experiment.peak.type = 'thompson-cox-hastings' +experiment.linked_phases['lab6'].scale = FULLPROF_SCALE +experiment.linked_phases['lab6'].scale.free = False +experiment.instrument.calib_twotheta_offset = FULLPROF_ZERO +experiment.instrument.calib_twotheta_offset.free = False +experiment.instrument.calib_sample_displacement.free = False +experiment.instrument.calib_sample_transparency.free = False +experiment.peak.broad_gauss_u = FULLPROF_U +experiment.peak.broad_gauss_v = FULLPROF_V +experiment.peak.broad_gauss_w = FULLPROF_W +experiment.peak.broad_lorentz_x = FULLPROF_X +experiment.peak.broad_lorentz_y = FULLPROF_Y +experiment.peak.asym_fcj_1 = FULLPROF_S_L +experiment.peak.asym_fcj_2 = FULLPROF_D_L + +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc + project.display.pattern_comparison( 'lab6', reference=calc_fullprof, candidate=calc_ed_crysfml, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', + candidate_label='ed-crysfml', ) # %% [markdown] -# ## Compare the two engines with each other +# ## Fit ed-crysfml to FullProf # %% +experiment.linked_phases['lab6'].scale.free = True +experiment.instrument.calib_twotheta_offset.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'lab6', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', + reference=calc_fullprof, + candidate=calc_ed_crysfml_refined, + reference_label='FullProf', + candidate_label='ed-crysfml (refined)', ) # %% [markdown] # ## Agreement check -# -# Reported without failing CI (`raise_on_failure=False`) while the -# corrections are unsupported; the page is also skipped via `ci_skip.txt`. # %% verify.assert_patterns_agree( [ ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), ], raise_on_failure=False, ) diff --git a/docs/docs/verification/pd-neut-tof_j_si.ipynb b/docs/docs/verification/pd-neut-tof_j_si.ipynb index 55ff994e7..18cc9c594 100644 --- a/docs/docs/verification/pd-neut-tof_j_si.ipynb +++ b/docs/docs/verification/pd-neut-tof_j_si.ipynb @@ -24,21 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# Si — neutron powder, time-of-flight, Jorgensen\n", - "\n", - "Cross-engine and external-reference verification for silicon in\n", - "time-of-flight geometry with the plain **Jorgensen** peak profile\n", - "(back-to-back exponentials ⊗ Gaussian, **no Lorentzian term**). The\n", - "**same** pattern is calculated with each EasyDiffraction engine\n", - "(`cryspy`, `crysfml`) and compared against a **FullProf** reference, on\n", - "identical input parameters and **without any fitting**.\n", - "\n", - "This is the companion of the Jorgensen–Von Dreele Si page. Both engines\n", - "reproduce the FullProf plain-Jorgensen peak *shapes* (the shape\n", - "correlation is essentially 1) but sit at a different absolute\n", - "time-of-flight intensity scale, so the scale convention is investigated\n", - "by refinement below, after which the refined cryspy pattern is asserted\n", - "to agree with FullProf within tolerance." + "# Si — neutron powder, time-of-flight, Jorgensen" ] }, { @@ -58,25 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_j_si'\n", - "x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'arg_si1.sub'))" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -84,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -93,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -102,7 +69,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -111,7 +78,7 @@ "structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol\n", "structure.space_group.it_coordinate_system_code = '2'\n", "\n", - "structure.cell.length_a = 5.432381 # FullProf a\n", + "structure.cell.length_a = 5.432382 # FullProf a\n", "\n", "structure.atom_sites.create(\n", " label='Si', # FullProf Atom\n", @@ -126,6 +93,38 @@ "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-tof_j_si'\n", + "FULLPROF_SUB_FILE = 'arg_si1.sub'\n", + "FULLPROF_SCALE = 0.6620058 # FullProf Scale\n", + "FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank\n", + "FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1\n", + "FULLPROF_DTT2 = -1.54 # FullProf Dtt2\n", + "FULLPROF_SIGMA_0 = 5.0790 # FullProf Sigma-0\n", + "FULLPROF_SIGMA_1 = 29.6492 # FullProf Sigma-1\n", + "FULLPROF_SIGMA_2 = 0.0 # FullProf Sigma-2\n", + "FULLPROF_ALPHA_0 = 0.0 # FullProf alph0\n", + "FULLPROF_ALPHA_1 = 0.235422 # FullProf alph1\n", + "FULLPROF_BETA_0 = 0.038020 # FullProf beta0\n", + "FULLPROF_BETA_1 = 0.010902 # FullProf beta1\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_profile(FULLPROF_PROJECT_DIR, FULLPROF_SUB_FILE)" + ] + }, { "cell_type": "markdown", "id": "9", @@ -150,20 +149,20 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='si', scale=0.6562111) # FullProf Scale\n", + "experiment.linked_phases.create(id='si', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_twotheta_bank = 144.845 # FullProf 2ThetaBank\n", - "experiment.instrument.calib_d_to_tof_linear = 7476.91016 # FullProf Dtt1\n", - "experiment.instrument.calib_d_to_tof_quad = -1.54 # FullProf Dtt2\n", + "experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK\n", + "experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1\n", + "experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2\n", "\n", "experiment.peak.type = 'jorgensen'\n", - "experiment.peak.broad_gauss_sigma_0 = 5.0790 # FullProf Sigma-0\n", - "experiment.peak.broad_gauss_sigma_1 = 29.6492 # FullProf Sigma-1\n", - "experiment.peak.broad_gauss_sigma_2 = 0.0 # FullProf Sigma-2\n", - "experiment.peak.exp_rise_alpha_0 = 0.0 # FullProf alph0\n", - "experiment.peak.exp_rise_alpha_1 = 0.235422 # FullProf alph1\n", - "experiment.peak.exp_decay_beta_0 = 0.038020 # FullProf beta0\n", - "experiment.peak.exp_decay_beta_1 = 0.010902 # FullProf beta1\n", + "experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0\n", + "experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1\n", + "experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2\n", + "experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0\n", + "experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1\n", + "experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0\n", + "experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1\n", "\n", "project.experiments.add(experiment)" ] @@ -173,7 +172,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -183,8 +182,17 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'si',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" ] }, { @@ -192,7 +200,7 @@ "id": "13", "metadata": {}, "source": [ - "## Compare each engine against FullProf" + "## Fit ed-cryspy to FullProf" ] }, { @@ -202,207 +210,110 @@ "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'cryspy'\n", + "experiment.linked_phases['si'].scale = 15.1026\n", + "experiment.linked_phases['si'].scale.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'si',\n", " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_crysfml,\n", + " candidate=calc_ed_cryspy_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-cryspy (refined)',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "15", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## ed-crysfml VS FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "16", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'crysfml'\n", + "experiment.linked_phases['si'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['si'].scale.free = False\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'si',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "17", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "The engines reproduce the FullProf peak *shapes* but sit at different\n", - "absolute time-of-flight intensity scales: neither matches the FullProf\n", - "`.pcr` scale and the two engines differ from each other by a large\n", - "factor, so the absolute comparison is reported here\n", - "(`raise_on_failure=False`) and the scale convention is investigated\n", - "below." + "## Fit ed-crysfml to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "18", "metadata": {}, "outputs": [], "source": [ - "verify.assert_patterns_agree(\n", - " [\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", - " ],\n", - " raise_on_failure=False,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "20", - "metadata": {}, - "source": [ - "## Investigate the discrepancy by refinement\n", + "experiment.linked_phases['si'].scale = 15.1026\n", + "experiment.linked_phases['si'].scale.free = True\n", "\n", - "The divergence is in the scale, not the structure. So, it is freed ..." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "21", - "metadata": {}, - "outputs": [], - "source": [ - "# Adjust the initial guess to be closer to the reference, to speed up the fit\n", - "experiment.linked_phases['si'].scale = 15.1026" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.calculator.type = 'cryspy'\n", - "project.analysis.minimizer.type = 'lmfit'\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", "\n", - "experiment.linked_phases['si'].scale.free = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "23", - "metadata": {}, - "outputs": [], - "source": [ - "project.analysis.fit()" - ] - }, - { - "cell_type": "markdown", - "id": "24", - "metadata": {}, - "source": [ - "## Goodness of fit and refined parameters" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "25", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.fit.results()" - ] - }, - { - "cell_type": "markdown", - "id": "26", - "metadata": {}, - "source": [ - "## Refined cryspy vs FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "27", - "metadata": {}, - "outputs": [], - "source": [ - "calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy')\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", "\n", "project.display.pattern_comparison(\n", " 'si',\n", " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", + " candidate=calc_ed_crysfml_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy, refined)',\n", + " candidate_label='ed-crysfml (refined)',\n", ")" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "28", - "metadata": {}, - "outputs": [], - "source": [ - "verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined)" - ] - }, { "cell_type": "markdown", - "id": "29", + "id": "19", "metadata": {}, "source": [ - "## Agreement after refinement\n", - "\n", - "With the scale convention absorbed by refining the single,\n", - "non-structural scale (the structure stays fixed), cryspy reproduces the\n", - "FullProf profile within tolerance. This is asserted as a strict pass, so\n", - "the page is a regression check rather than a skipped illustration." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "30", + "id": "20", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", - " [('cryspy vs FullProf (refined)', calc_fullprof, calc_ed_cryspy_refined)],\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined),\n", + " ],\n", + " raise_on_failure=False,\n", ")" ] } diff --git a/docs/docs/verification/pd-neut-tof_j_si.py b/docs/docs/verification/pd-neut-tof_j_si.py index 0b2323b34..5da6ca326 100644 --- a/docs/docs/verification/pd-neut-tof_j_si.py +++ b/docs/docs/verification/pd-neut-tof_j_si.py @@ -1,19 +1,5 @@ # %% [markdown] # # Si — neutron powder, time-of-flight, Jorgensen -# -# Cross-engine and external-reference verification for silicon in -# time-of-flight geometry with the plain **Jorgensen** peak profile -# (back-to-back exponentials ⊗ Gaussian, **no Lorentzian term**). The -# **same** pattern is calculated with each EasyDiffraction engine -# (`cryspy`, `crysfml`) and compared against a **FullProf** reference, on -# identical input parameters and **without any fitting**. -# -# This is the companion of the Jorgensen–Von Dreele Si page. Both engines -# reproduce the FullProf plain-Jorgensen peak *shapes* (the shape -# correlation is essentially 1) but sit at a different absolute -# time-of-flight intensity scale, so the scale convention is investigated -# by refinement below, after which the refined cryspy pattern is asserted -# to agree with FullProf within tolerance. # %% import easydiffraction as ed @@ -21,13 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_j_si' -x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'arg_si1.sub')) - # %% [markdown] # ## Build the project @@ -43,7 +22,7 @@ structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol structure.space_group.it_coordinate_system_code = '2' -structure.cell.length_a = 5.432381 # FullProf a +structure.cell.length_a = 5.432382 # FullProf a structure.atom_sites.create( label='Si', # FullProf Atom @@ -57,6 +36,26 @@ project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-tof_j_si' +FULLPROF_SUB_FILE = 'arg_si1.sub' +FULLPROF_SCALE = 0.6620058 # FullProf Scale +FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank +FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1 +FULLPROF_DTT2 = -1.54 # FullProf Dtt2 +FULLPROF_SIGMA_0 = 5.0790 # FullProf Sigma-0 +FULLPROF_SIGMA_1 = 29.6492 # FullProf Sigma-1 +FULLPROF_SIGMA_2 = 0.0 # FullProf Sigma-2 +FULLPROF_ALPHA_0 = 0.0 # FullProf alph0 +FULLPROF_ALPHA_1 = 0.235422 # FullProf alph1 +FULLPROF_BETA_0 = 0.038020 # FullProf beta0 +FULLPROF_BETA_1 = 0.010902 # FullProf beta1 + +x, calc_fullprof = verify.load_fullprof_profile(FULLPROF_PROJECT_DIR, FULLPROF_SUB_FILE) + # %% [markdown] # ## Create the experiment @@ -70,133 +69,109 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='si', scale=0.6562111) # FullProf Scale +experiment.linked_phases.create(id='si', scale=FULLPROF_SCALE) -experiment.instrument.setup_twotheta_bank = 144.845 # FullProf 2ThetaBank -experiment.instrument.calib_d_to_tof_linear = 7476.91016 # FullProf Dtt1 -experiment.instrument.calib_d_to_tof_quad = -1.54 # FullProf Dtt2 +experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK +experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1 +experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2 experiment.peak.type = 'jorgensen' -experiment.peak.broad_gauss_sigma_0 = 5.0790 # FullProf Sigma-0 -experiment.peak.broad_gauss_sigma_1 = 29.6492 # FullProf Sigma-1 -experiment.peak.broad_gauss_sigma_2 = 0.0 # FullProf Sigma-2 -experiment.peak.exp_rise_alpha_0 = 0.0 # FullProf alph0 -experiment.peak.exp_rise_alpha_1 = 0.235422 # FullProf alph1 -experiment.peak.exp_decay_beta_0 = 0.038020 # FullProf beta0 -experiment.peak.exp_decay_beta_1 = 0.010902 # FullProf beta1 +experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0 +experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1 +experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2 +experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0 +experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1 +experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0 +experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1 project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') - -# %% [markdown] -# ## Compare each engine against FullProf +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'si', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## Fit ed-cryspy to FullProf + # %% +experiment.calculator.type = 'cryspy' +experiment.linked_phases['si'].scale = 15.1026 +experiment.linked_phases['si'].scale.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'si', reference=calc_fullprof, - candidate=calc_ed_crysfml, + candidate=calc_ed_cryspy_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', + candidate_label='ed-cryspy (refined)', ) # %% [markdown] -# ## Compare the two engines with each other +# ## ed-crysfml VS FullProf # %% -project.display.pattern_comparison( - 'si', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', -) +experiment.calculator.type = 'crysfml' +experiment.linked_phases['si'].scale = FULLPROF_SCALE +experiment.linked_phases['si'].scale.free = False -# %% [markdown] -# ## Agreement check -# -# The engines reproduce the FullProf peak *shapes* but sit at different -# absolute time-of-flight intensity scales: neither matches the FullProf -# `.pcr` scale and the two engines differ from each other by a large -# factor, so the absolute comparison is reported here -# (`raise_on_failure=False`) and the scale convention is investigated -# below. +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc -# %% -verify.assert_patterns_agree( - [ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), - ], - raise_on_failure=False, +project.display.pattern_comparison( + 'si', + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', ) # %% [markdown] -# ## Investigate the discrepancy by refinement -# -# The divergence is in the scale, not the structure. So, it is freed ... +# ## Fit ed-crysfml to FullProf # %% -# Adjust the initial guess to be closer to the reference, to speed up the fit experiment.linked_phases['si'].scale = 15.1026 - -# %% -experiment.calculator.type = 'cryspy' -project.analysis.minimizer.type = 'lmfit' - experiment.linked_phases['si'].scale.free = True -# %% project.analysis.fit() - -# %% [markdown] -# ## Goodness of fit and refined parameters - -# %% project.display.fit.results() -# %% [markdown] -# ## Refined cryspy vs FullProf - -# %% -calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy') +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc project.display.pattern_comparison( 'si', reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, + candidate=calc_ed_crysfml_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy, refined)', + candidate_label='ed-crysfml (refined)', ) -# %% -verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined) - # %% [markdown] -# ## Agreement after refinement -# -# With the scale convention absorbed by refining the single, -# non-structural scale (the structure stays fixed), cryspy reproduces the -# FullProf profile within tolerance. This is asserted as a strict pass, so -# the page is a regression check rather than a skipped illustration. +# ## Agreement check # %% verify.assert_patterns_agree( - [('cryspy vs FullProf (refined)', calc_fullprof, calc_ed_cryspy_refined)], + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined), + ], + raise_on_failure=False, ) diff --git a/docs/docs/verification/pd-neut-tof_jvd_ncaf.ipynb b/docs/docs/verification/pd-neut-tof_jvd_ncaf.ipynb index 4fd153c0a..f1d5d867b 100644 --- a/docs/docs/verification/pd-neut-tof_jvd_ncaf.ipynb +++ b/docs/docs/verification/pd-neut-tof_jvd_ncaf.ipynb @@ -24,19 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# NaCaAlF — neutron powder, time-of-flight, Jorgensen–Von Dreele\n", - "\n", - "Cross-engine and external-reference verification for NaCaAlF\n", - "(Na₂Ca₃Al₂F₁₄) in time-of-flight geometry: the **same** pattern is\n", - "calculated with each EasyDiffraction engine (`cryspy`, `crysfml`) and\n", - "compared against a **FullProf** reference, on identical input\n", - "parameters and **without any fitting**.\n", - "\n", - "This Jorgensen–Von Dreele profile has no Lorentzian (`gamma`) term, so\n", - "both engines reproduce the FullProf peak *shapes* closely — but they\n", - "sit at a different absolute time-of-flight intensity scale (and differ\n", - "from each other in scale), so the scale convention is investigated by\n", - "refinement below." + "# Na₂Ca₃Al₂F₁₄ — neutron powder, time-of-flight, Jorgensen–Von Dreele" ] }, { @@ -56,31 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference\n", - "\n", - "This reference is a two-column ``x y`` profile." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_jvd_ncaf'\n", - "x, calc_fullprof = verify.load_columned_profile(\n", - " str(reference_dir / 'ncaf_tof.sub'),\n", - " skip_rows=1,\n", - " columns=(0, 1),\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -88,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -97,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -106,22 +69,21 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ "structure = StructureFactory.from_scratch(name='ncaf')\n", "structure.space_group.name_h_m = 'I 21 3' # FullProf Space group symbol\n", "structure.cell.length_a = 10.250256 # FullProf a\n", - "structure.cell.length_b = 10.250256 # FullProf b\n", - "structure.cell.length_c = 10.250256 # FullProf c\n", "structure.atom_sites.create(\n", " label='Ca', # FullProf Atom\n", " type_symbol='Ca', # FullProf Typ\n", " fract_x=0.46610, # FullProf X\n", " fract_y=0.0, # FullProf Y\n", " fract_z=0.25, # FullProf Z\n", - " adp_iso=0.88770, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.88721, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='Al', # FullProf Atom\n", @@ -129,7 +91,8 @@ " fract_x=0.25163, # FullProf X\n", " fract_y=0.25163, # FullProf Y\n", " fract_z=0.25163, # FullProf Z\n", - " adp_iso=0.65283, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.65230, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='Na', # FullProf Atom\n", @@ -137,7 +100,8 @@ " fract_x=0.08472, # FullProf X\n", " fract_y=0.08472, # FullProf Y\n", " fract_z=0.08472, # FullProf Z\n", - " adp_iso=1.89281, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=1.89168, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='F1', # FullProf Atom\n", @@ -145,7 +109,8 @@ " fract_x=0.13748, # FullProf X\n", " fract_y=0.30533, # FullProf Y\n", " fract_z=0.11947, # FullProf Z\n", - " adp_iso=0.89562, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.89535, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='F2', # FullProf Atom\n", @@ -153,7 +118,8 @@ " fract_x=0.36263, # FullProf X\n", " fract_y=0.36333, # FullProf Y\n", " fract_z=0.18669, # FullProf Z\n", - " adp_iso=1.27227, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=1.27175, # FullProf Biso\n", ")\n", "structure.atom_sites.create(\n", " label='F3', # FullProf Atom\n", @@ -161,12 +127,55 @@ " fract_x=0.46120, # FullProf X\n", " fract_y=0.46120, # FullProf Y\n", " fract_z=0.46120, # FullProf Z\n", - " adp_iso=0.78071, # FullProf Biso\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=0.78029, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-tof_jvd_ncaf'\n", + "FULLPROF_PRF_FILE = 'tmpl_one_bank.prf'\n", + "FULLPROF_BAC_FILE = 'tmpl_one_bank.bac'\n", + "FULLPROF_ZERO = -13.88128 # FullProf Zero\n", + "FULLPROF_SCALE = 4.019304 # FullProf Scale\n", + "FULLPROF_TWOTHETA_BANK = 152.827 # FullProf 2ThetaBank\n", + "FULLPROF_DTT1 = 20773.12305 # FullProf Dtt1\n", + "FULLPROF_DTT2 = -1.08308 # FullProf Dtt2\n", + "FULLPROF_SIGMA_0 = 0.0 # FullProf Sigma-0\n", + "FULLPROF_SIGMA_1 = 0.0 # FullProf Sigma-1\n", + "FULLPROF_SIGMA_2 = 15.6959 # FullProf Sigma-2\n", + "FULLPROF_GAMMA_0 = 0.0 # FullProf Gamma-0\n", + "FULLPROF_GAMMA_1 = 0.0 # FullProf Gamma-1\n", + "FULLPROF_GAMMA_2 = 0.0 # FullProf Gamma-2\n", + "FULLPROF_ALPHA_0 = -0.009276 # FullProf alph0\n", + "FULLPROF_ALPHA_1 = 0.109622 # FullProf alph1\n", + "FULLPROF_BETA_0 = 0.006705 # FullProf beta0\n", + "FULLPROF_BETA_1 = 0.009708 # FullProf beta1\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_calc_profile(\n", + " FULLPROF_PROJECT_DIR,\n", + " FULLPROF_PRF_FILE,\n", + " FULLPROF_BAC_FILE,\n", + " FULLPROF_ZERO,\n", + ")" + ] + }, { "cell_type": "markdown", "id": "9", @@ -191,20 +200,23 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.instrument.setup_twotheta_bank = 152.827 # FullProf 2ThetaBank\n", - "experiment.instrument.calib_d_to_tof_linear = 20773.12305 # FullProf Dtt1\n", - "experiment.instrument.calib_d_to_tof_quad = -1.08308 # FullProf Dtt2\n", + "experiment.linked_phases.create(id='ncaf', scale=FULLPROF_SCALE)\n", "\n", - "experiment.peak.type = 'jorgensen-von-dreele'\n", - "experiment.peak.broad_gauss_sigma_0 = 0.0 # FullProf Sigma-0\n", - "experiment.peak.broad_gauss_sigma_1 = 0.0 # FullProf Sigma-1\n", - "experiment.peak.broad_gauss_sigma_2 = 15.6959 # FullProf Sigma-2\n", - "experiment.peak.exp_rise_alpha_0 = -0.009276 # FullProf alph0\n", - "experiment.peak.exp_rise_alpha_1 = 0.109623 # FullProf alph1\n", - "experiment.peak.exp_decay_beta_0 = 0.006705 # FullProf beta0\n", - "experiment.peak.exp_decay_beta_1 = 0.009708 # FullProf beta1\n", + "experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK\n", + "experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1\n", + "experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2\n", "\n", - "experiment.linked_phases.create(id='ncaf', scale=4.019921) # FullProf Scale\n", + "experiment.peak.type = 'jorgensen-von-dreele'\n", + "experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0\n", + "experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1\n", + "experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2\n", + "experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0\n", + "experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1\n", + "experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2\n", + "experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0\n", + "experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1\n", + "experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0\n", + "experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1\n", "\n", "project.experiments.add(experiment)" ] @@ -214,7 +226,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -224,8 +236,17 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'ncaf',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" ] }, { @@ -233,7 +254,7 @@ "id": "13", "metadata": {}, "source": [ - "## Compare each engine against FullProf" + "## Fit ed-cryspy to FullProf" ] }, { @@ -243,207 +264,108 @@ "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'cryspy'\n", + "experiment.linked_phases['ncaf'].scale.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'ncaf',\n", " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.pattern_comparison(\n", - " 'ncaf',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_crysfml,\n", + " candidate=calc_ed_cryspy_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-cryspy (refined)',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "15", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## ed-crysfml VS FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "16", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'crysfml'\n", + "experiment.linked_phases['ncaf'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['ncaf'].scale.free = False\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'ncaf',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "17", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "The engines reproduce the FullProf peak *shapes* but sit at different\n", - "absolute time-of-flight intensity scales: neither matches the FullProf\n", - "`.pcr` scale and the two engines differ from each other by a large\n", - "factor, so the absolute comparison is reported here\n", - "(`raise_on_failure=False`) and the scale convention is investigated\n", - "below." + "## Fit ed-crysfml to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "18", "metadata": {}, "outputs": [], "source": [ - "verify.assert_patterns_agree(\n", - " [\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", - " ],\n", - " raise_on_failure=False,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "20", - "metadata": {}, - "source": [ - "## Investigate the discrepancy by refinement\n", + "experiment.linked_phases['ncaf'].scale.free = True\n", "\n", - "The divergence is in the scale, not the structure. So, it is freed ..." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "21", - "metadata": {}, - "outputs": [], - "source": [ - "# Adjust the initial guess to be closer to the reference, to speed up the fit\n", - "experiment.linked_phases['ncaf'].scale = 1.0932" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.calculator.type = 'cryspy'\n", - "project.analysis.minimizer.type = 'lmfit'\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", "\n", - "experiment.linked_phases['ncaf'].scale.free = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "23", - "metadata": {}, - "outputs": [], - "source": [ - "project.analysis.fit()" - ] - }, - { - "cell_type": "markdown", - "id": "24", - "metadata": {}, - "source": [ - "## Goodness of fit and refined parameters" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "25", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.fit.results()" - ] - }, - { - "cell_type": "markdown", - "id": "26", - "metadata": {}, - "source": [ - "## Refined cryspy vs FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "27", - "metadata": {}, - "outputs": [], - "source": [ - "calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy')\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", "\n", "project.display.pattern_comparison(\n", " 'ncaf',\n", " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", + " candidate=calc_ed_crysfml_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy, refined)',\n", + " candidate_label='ed-crysfml (refined)',\n", ")" ] }, - { - "cell_type": "code", - "execution_count": null, - "id": "28", - "metadata": {}, - "outputs": [], - "source": [ - "verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined)" - ] - }, { "cell_type": "markdown", - "id": "29", + "id": "19", "metadata": {}, "source": [ - "## Agreement after refinement\n", - "\n", - "With the scale convention absorbed by refining the single,\n", - "non-structural scale (the structure stays fixed), cryspy reproduces the\n", - "FullProf profile within tolerance. This is asserted as a strict pass, so\n", - "the page is a regression check rather than a skipped illustration." + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "30", + "id": "20", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", - " [('cryspy vs FullProf (refined)', calc_fullprof, calc_ed_cryspy_refined)],\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined),\n", + " ],\n", + " raise_on_failure=False,\n", ")" ] } diff --git a/docs/docs/verification/pd-neut-tof_jvd_ncaf.py b/docs/docs/verification/pd-neut-tof_jvd_ncaf.py index 4be378991..833362446 100644 --- a/docs/docs/verification/pd-neut-tof_jvd_ncaf.py +++ b/docs/docs/verification/pd-neut-tof_jvd_ncaf.py @@ -1,17 +1,5 @@ # %% [markdown] -# # NaCaAlF — neutron powder, time-of-flight, Jorgensen–Von Dreele -# -# Cross-engine and external-reference verification for NaCaAlF -# (Na₂Ca₃Al₂F₁₄) in time-of-flight geometry: the **same** pattern is -# calculated with each EasyDiffraction engine (`cryspy`, `crysfml`) and -# compared against a **FullProf** reference, on identical input -# parameters and **without any fitting**. -# -# This Jorgensen–Von Dreele profile has no Lorentzian (`gamma`) term, so -# both engines reproduce the FullProf peak *shapes* closely — but they -# sit at a different absolute time-of-flight intensity scale (and differ -# from each other in scale), so the scale convention is investigated by -# refinement below. +# # Na₂Ca₃Al₂F₁₄ — neutron powder, time-of-flight, Jorgensen–Von Dreele # %% import easydiffraction as ed @@ -19,19 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# This reference is a two-column ``x y`` profile. - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_jvd_ncaf' -x, calc_fullprof = verify.load_columned_profile( - str(reference_dir / 'ncaf_tof.sub'), - skip_rows=1, - columns=(0, 1), -) - # %% [markdown] # ## Build the project @@ -45,15 +20,14 @@ structure = StructureFactory.from_scratch(name='ncaf') structure.space_group.name_h_m = 'I 21 3' # FullProf Space group symbol structure.cell.length_a = 10.250256 # FullProf a -structure.cell.length_b = 10.250256 # FullProf b -structure.cell.length_c = 10.250256 # FullProf c structure.atom_sites.create( label='Ca', # FullProf Atom type_symbol='Ca', # FullProf Typ fract_x=0.46610, # FullProf X fract_y=0.0, # FullProf Y fract_z=0.25, # FullProf Z - adp_iso=0.88770, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=0.88721, # FullProf Biso ) structure.atom_sites.create( label='Al', # FullProf Atom @@ -61,7 +35,8 @@ fract_x=0.25163, # FullProf X fract_y=0.25163, # FullProf Y fract_z=0.25163, # FullProf Z - adp_iso=0.65283, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=0.65230, # FullProf Biso ) structure.atom_sites.create( label='Na', # FullProf Atom @@ -69,7 +44,8 @@ fract_x=0.08472, # FullProf X fract_y=0.08472, # FullProf Y fract_z=0.08472, # FullProf Z - adp_iso=1.89281, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=1.89168, # FullProf Biso ) structure.atom_sites.create( label='F1', # FullProf Atom @@ -77,7 +53,8 @@ fract_x=0.13748, # FullProf X fract_y=0.30533, # FullProf Y fract_z=0.11947, # FullProf Z - adp_iso=0.89562, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=0.89535, # FullProf Biso ) structure.atom_sites.create( label='F2', # FullProf Atom @@ -85,7 +62,8 @@ fract_x=0.36263, # FullProf X fract_y=0.36333, # FullProf Y fract_z=0.18669, # FullProf Z - adp_iso=1.27227, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=1.27175, # FullProf Biso ) structure.atom_sites.create( label='F3', # FullProf Atom @@ -93,11 +71,42 @@ fract_x=0.46120, # FullProf X fract_y=0.46120, # FullProf Y fract_z=0.46120, # FullProf Z - adp_iso=0.78071, # FullProf Biso + adp_type='Biso', # FullProf Biso + adp_iso=0.78029, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-tof_jvd_ncaf' +FULLPROF_PRF_FILE = 'tmpl_one_bank.prf' +FULLPROF_BAC_FILE = 'tmpl_one_bank.bac' +FULLPROF_ZERO = -13.88128 # FullProf Zero +FULLPROF_SCALE = 4.019304 # FullProf Scale +FULLPROF_TWOTHETA_BANK = 152.827 # FullProf 2ThetaBank +FULLPROF_DTT1 = 20773.12305 # FullProf Dtt1 +FULLPROF_DTT2 = -1.08308 # FullProf Dtt2 +FULLPROF_SIGMA_0 = 0.0 # FullProf Sigma-0 +FULLPROF_SIGMA_1 = 0.0 # FullProf Sigma-1 +FULLPROF_SIGMA_2 = 15.6959 # FullProf Sigma-2 +FULLPROF_GAMMA_0 = 0.0 # FullProf Gamma-0 +FULLPROF_GAMMA_1 = 0.0 # FullProf Gamma-1 +FULLPROF_GAMMA_2 = 0.0 # FullProf Gamma-2 +FULLPROF_ALPHA_0 = -0.009276 # FullProf alph0 +FULLPROF_ALPHA_1 = 0.109622 # FullProf alph1 +FULLPROF_BETA_0 = 0.006705 # FullProf beta0 +FULLPROF_BETA_1 = 0.009708 # FullProf beta1 + +x, calc_fullprof = verify.load_fullprof_calc_profile( + FULLPROF_PROJECT_DIR, + FULLPROF_PRF_FILE, + FULLPROF_BAC_FILE, + FULLPROF_ZERO, +) + # %% [markdown] # ## Create the experiment @@ -111,133 +120,110 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.instrument.setup_twotheta_bank = 152.827 # FullProf 2ThetaBank -experiment.instrument.calib_d_to_tof_linear = 20773.12305 # FullProf Dtt1 -experiment.instrument.calib_d_to_tof_quad = -1.08308 # FullProf Dtt2 +experiment.linked_phases.create(id='ncaf', scale=FULLPROF_SCALE) -experiment.peak.type = 'jorgensen-von-dreele' -experiment.peak.broad_gauss_sigma_0 = 0.0 # FullProf Sigma-0 -experiment.peak.broad_gauss_sigma_1 = 0.0 # FullProf Sigma-1 -experiment.peak.broad_gauss_sigma_2 = 15.6959 # FullProf Sigma-2 -experiment.peak.exp_rise_alpha_0 = -0.009276 # FullProf alph0 -experiment.peak.exp_rise_alpha_1 = 0.109623 # FullProf alph1 -experiment.peak.exp_decay_beta_0 = 0.006705 # FullProf beta0 -experiment.peak.exp_decay_beta_1 = 0.009708 # FullProf beta1 +experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK +experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1 +experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2 -experiment.linked_phases.create(id='ncaf', scale=4.019921) # FullProf Scale +experiment.peak.type = 'jorgensen-von-dreele' +experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0 +experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1 +experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2 +experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0 +experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1 +experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2 +experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0 +experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1 +experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0 +experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1 project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') - -# %% [markdown] -# ## Compare each engine against FullProf +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'ncaf', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## Fit ed-cryspy to FullProf + # %% +experiment.calculator.type = 'cryspy' +experiment.linked_phases['ncaf'].scale.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'ncaf', reference=calc_fullprof, - candidate=calc_ed_crysfml, + candidate=calc_ed_cryspy_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', + candidate_label='ed-cryspy (refined)', ) # %% [markdown] -# ## Compare the two engines with each other +# ## ed-crysfml VS FullProf # %% -project.display.pattern_comparison( - 'ncaf', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', -) +experiment.calculator.type = 'crysfml' +experiment.linked_phases['ncaf'].scale = FULLPROF_SCALE +experiment.linked_phases['ncaf'].scale.free = False -# %% [markdown] -# ## Agreement check -# -# The engines reproduce the FullProf peak *shapes* but sit at different -# absolute time-of-flight intensity scales: neither matches the FullProf -# `.pcr` scale and the two engines differ from each other by a large -# factor, so the absolute comparison is reported here -# (`raise_on_failure=False`) and the scale convention is investigated -# below. +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc -# %% -verify.assert_patterns_agree( - [ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), - ], - raise_on_failure=False, +project.display.pattern_comparison( + 'ncaf', + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', ) # %% [markdown] -# ## Investigate the discrepancy by refinement -# -# The divergence is in the scale, not the structure. So, it is freed ... - -# %% -# Adjust the initial guess to be closer to the reference, to speed up the fit -experiment.linked_phases['ncaf'].scale = 1.0932 +# ## Fit ed-crysfml to FullProf # %% -experiment.calculator.type = 'cryspy' -project.analysis.minimizer.type = 'lmfit' - experiment.linked_phases['ncaf'].scale.free = True -# %% project.analysis.fit() - -# %% [markdown] -# ## Goodness of fit and refined parameters - -# %% project.display.fit.results() -# %% [markdown] -# ## Refined cryspy vs FullProf - -# %% -calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy') +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc project.display.pattern_comparison( 'ncaf', reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, + candidate=calc_ed_crysfml_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy, refined)', + candidate_label='ed-crysfml (refined)', ) -# %% -verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined) - # %% [markdown] -# ## Agreement after refinement -# -# With the scale convention absorbed by refining the single, -# non-structural scale (the structure stays fixed), cryspy reproduces the -# FullProf profile within tolerance. This is asserted as a strict pass, so -# the page is a regression check rather than a skipped illustration. +# ## Agreement check # %% verify.assert_patterns_agree( - [('cryspy vs FullProf (refined)', calc_fullprof, calc_ed_cryspy_refined)], + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined), + ], + raise_on_failure=False, ) diff --git a/docs/docs/verification/pd-neut-tof_jvd_si.ipynb b/docs/docs/verification/pd-neut-tof_jvd_si.ipynb index f0d530df5..4139d8ba2 100644 --- a/docs/docs/verification/pd-neut-tof_jvd_si.ipynb +++ b/docs/docs/verification/pd-neut-tof_jvd_si.ipynb @@ -24,20 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# Si — neutron powder, time-of-flight, Jorgensen–Von Dreele\n", - "\n", - "Cross-engine and external-reference verification for silicon in\n", - "time-of-flight geometry: the **same** pattern is calculated with each\n", - "EasyDiffraction engine (`cryspy`, `crysfml`) and compared against a\n", - "**FullProf** reference, on identical input parameters and **without any\n", - "fitting**.\n", - "\n", - "> **Known difference.** For the time-of-flight Jorgensen–Von Dreele\n", - "> profile with a non-zero Lorentzian (`broad_lorentz_gamma`) term,\n", - "> the `cryspy` engine currently diverges from FullProf and `crysfml`.\n", - "> It is shown below for visibility and tracked in the open-issues list;\n", - "> the agreement check reports it without failing CI, so this page stays\n", - "> a clean docs build while the regression remains visible." + "# Si — neutron powder, time-of-flight, Jorgensen–Von Dreele" ] }, { @@ -57,25 +44,6 @@ "cell_type": "markdown", "id": "3", "metadata": {}, - "source": [ - "## Load the FullProf reference" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4", - "metadata": {}, - "outputs": [], - "source": [ - "reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_jvd_si'\n", - "x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'arg_si1.sub'))" - ] - }, - { - "cell_type": "markdown", - "id": "5", - "metadata": {}, "source": [ "## Build the project" ] @@ -83,7 +51,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -92,7 +60,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "5", "metadata": {}, "source": [ "## Define the structure" @@ -101,7 +69,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -119,12 +87,47 @@ " fract_y=0.125, # FullProf Y\n", " fract_z=0.125, # FullProf Z\n", " adp_type='Biso', # FullProf Biso\n", - " adp_iso=0.52451, # FullProf Biso\n", + " adp_iso=0.52448, # FullProf Biso\n", ")\n", "\n", "project.structures.add(structure)" ] }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'pd-neut-tof_jvd_si'\n", + "FULLPROF_SUB_FILE = 'arg_si1.sub'\n", + "FULLPROF_SCALE = 0.6750847 # FullProf Scale\n", + "FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank\n", + "FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1\n", + "FULLPROF_DTT2 = -1.54 # FullProf Dtt2\n", + "FULLPROF_SIGMA_0 = 3.5544 # FullProf Sigma-0\n", + "FULLPROF_SIGMA_1 = 33.0419 # FullProf Sigma-1\n", + "FULLPROF_SIGMA_2 = 0.0 # FullProf Sigma-2\n", + "FULLPROF_GAMMA_0 = 0.0 # FullProf Gamma-0\n", + "FULLPROF_GAMMA_1 = 2.5430 # FullProf Gamma-1\n", + "FULLPROF_GAMMA_2 = 0.0 # FullProf Gamma-2\n", + "FULLPROF_ALPHA_0 = 0.0 # FullProf alph0\n", + "FULLPROF_ALPHA_1 = 0.597100 # FullProf alph1\n", + "FULLPROF_BETA_0 = 0.042210 # FullProf beta0\n", + "FULLPROF_BETA_1 = 0.009460 # FullProf beta1\n", + "\n", + "x, calc_fullprof = verify.load_fullprof_profile(FULLPROF_PROJECT_DIR, FULLPROF_SUB_FILE)" + ] + }, { "cell_type": "markdown", "id": "9", @@ -149,23 +152,23 @@ ")\n", "verify.set_reference_as_measured(experiment, x, calc_fullprof)\n", "\n", - "experiment.linked_phases.create(id='si', scale=0.6750988) # FullProf Scale\n", + "experiment.linked_phases.create(id='si', scale=FULLPROF_SCALE)\n", "\n", - "experiment.instrument.setup_twotheta_bank = 144.845 # FullProf 2ThetaBank\n", - "experiment.instrument.calib_d_to_tof_linear = 7476.91016 # FullProf Dtt1\n", - "experiment.instrument.calib_d_to_tof_quad = -1.54 # FullProf Dtt2\n", + "experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK\n", + "experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1\n", + "experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2\n", "\n", "experiment.peak.type = 'jorgensen-von-dreele'\n", - "experiment.peak.broad_gauss_sigma_0 = 3.5541 # FullProf Sigma-0\n", - "experiment.peak.broad_gauss_sigma_1 = 33.0418 # FullProf Sigma-1\n", - "experiment.peak.broad_gauss_sigma_2 = 0.0 # FullProf Sigma-2\n", - "experiment.peak.broad_lorentz_gamma_0 = 0.0 # FullProf Gamma-0\n", - "experiment.peak.broad_lorentz_gamma_1 = 2.5432 # FullProf Gamma-1\n", - "experiment.peak.broad_lorentz_gamma_2 = 0.0 # FullProf Gamma-2\n", - "experiment.peak.exp_rise_alpha_0 = 0.0 # FullProf alph0\n", - "experiment.peak.exp_rise_alpha_1 = 0.5971 # FullProf alph1\n", - "experiment.peak.exp_decay_beta_0 = 0.04221 # FullProf beta0\n", - "experiment.peak.exp_decay_beta_1 = 0.00946 # FullProf beta1\n", + "experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0\n", + "experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1\n", + "experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2\n", + "experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0\n", + "experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1\n", + "experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2\n", + "experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0\n", + "experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1\n", + "experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0\n", + "experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1\n", "\n", "project.experiments.add(experiment)" ] @@ -175,7 +178,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the pattern with each engine" + "## ed-cryspy VS FullProf" ] }, { @@ -185,221 +188,144 @@ "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml')" - ] - }, - { - "cell_type": "markdown", - "id": "13", - "metadata": {}, - "source": [ - "## Compare each engine against FullProf\n", + "experiment.calculator.type = 'cryspy'\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy = experiment.data.intensity_calc\n", "\n", - "The FullProf reference is a solid blue line and the engine a red dashed\n", - "line, with the residual below and closeness metrics in the top-left\n", - "corner. `crysfml` reproduces FullProf closely; `cryspy` diverges for\n", - "this profile (see the note at the top)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ "project.display.pattern_comparison(\n", " 'si',\n", " reference=calc_fullprof,\n", " candidate=calc_ed_cryspy,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_crysfml,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (crysfml)',\n", + " candidate_label='ed-cryspy',\n", ")" ] }, { "cell_type": "markdown", - "id": "16", + "id": "13", "metadata": {}, "source": [ - "## Compare the two engines with each other" + "## Fit ed-cryspy to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "14", "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'cryspy'\n", + "experiment.linked_phases['si'].scale = 16.5579\n", + "experiment.peak.broad_lorentz_gamma_1 = 9.9974\n", + "experiment.linked_phases['si'].scale.free = True\n", + "experiment.peak.broad_lorentz_gamma_1.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", + "\n", "project.display.pattern_comparison(\n", " 'si',\n", - " reference=calc_ed_crysfml,\n", - " candidate=calc_ed_cryspy,\n", - " reference_label='EasyDiffraction (crysfml)',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_cryspy_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy (refined)',\n", ")" ] }, { "cell_type": "markdown", - "id": "18", + "id": "15", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "`raise_on_failure=False` keeps CI green while still showing the\n", - "`cryspy` discrepancy in red — it is reported, not enforced, and tracked\n", - "in the open-issues list." + "## ed-crysfml VS FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "16", "metadata": {}, "outputs": [], "source": [ - "verify.assert_patterns_agree(\n", - " [\n", - " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy),\n", - " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml),\n", - " ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml),\n", - " ],\n", - " raise_on_failure=False,\n", + "experiment.calculator.type = 'crysfml'\n", + "experiment.linked_phases['si'].scale = FULLPROF_SCALE\n", + "experiment.linked_phases['si'].scale.free = False\n", + "experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1\n", + "experiment.peak.broad_lorentz_gamma_1.free = False\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'si',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml',\n", ")" ] }, { "cell_type": "markdown", - "id": "20", + "id": "17", "metadata": {}, "source": [ - "## Investigate the discrepancy by refinement\n", - "\n", - "The `cryspy` divergence is in the time-of-flight **profile**, not the\n", - "structure. Mirroring the empirical-asymmetry page, we free the disputed\n", - "peak-profile terms with the `cryspy` engine — here the Jorgensen–Von\n", - "Dreele Lorentzian `gamma₁` term that drives the discrepancy — and refine\n", - "it with everything else fixed, to check whether `cryspy` can then\n", - "reproduce the FullProf curve and how far that term has to move.\n", - "\n", - "Unlike the constant-wavelength asymmetry page, the scale is freed too:\n", - "the time-of-flight intensity-scale convention differs between `cryspy`\n", - "and FullProf, so the FullProf `.pcr` scale does not carry over and the\n", - "scale has to be refined alongside the profile terms." + "## Fit ed-crysfml to FullProf" ] }, { "cell_type": "code", "execution_count": null, - "id": "21", + "id": "18", "metadata": {}, "outputs": [], "source": [ - "# Adjust the initial guess to be closer to the reference, to speed up the fit\n", "experiment.linked_phases['si'].scale = 16.5579\n", - "experiment.peak.broad_lorentz_gamma_1 = 9.9974" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.calculator.type = 'cryspy'\n", - "project.analysis.minimizer.type = 'lmfit'\n", - "\n", "experiment.linked_phases['si'].scale.free = True\n", - "experiment.peak.broad_lorentz_gamma_1.free = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "23", - "metadata": {}, - "outputs": [], - "source": [ - "project.analysis.fit()" - ] - }, - { - "cell_type": "markdown", - "id": "24", - "metadata": {}, - "source": [ - "## Goodness of fit and refined parameters\n", "\n", - "What matters here is the refined Lorentzian terms and that the\n", - "structure and calibration were never touched; the before/after\n", - "closeness table below is the meaningful measure of the improvement." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "25", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.fit.results()" + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "project.analysis.calculate()\n", + "calc_ed_crysfml_refined = experiment.data.intensity_calc\n", + "\n", + "project.display.pattern_comparison(\n", + " 'si',\n", + " reference=calc_fullprof,\n", + " candidate=calc_ed_crysfml_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-crysfml (refined)',\n", + ")" ] }, { "cell_type": "markdown", - "id": "26", + "id": "19", "metadata": {}, "source": [ - "## Refined cryspy vs FullProf" + "## Agreement check" ] }, { "cell_type": "code", "execution_count": null, - "id": "27", + "id": "20", "metadata": {}, "outputs": [], "source": [ - "calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy, refined)',\n", + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined),\n", + " ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined),\n", + " ],\n", + " raise_on_failure=False,\n", ")" ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "28", - "metadata": {}, - "outputs": [], - "source": [ - "verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined)" - ] } ], "metadata": { diff --git a/docs/docs/verification/pd-neut-tof_jvd_si.py b/docs/docs/verification/pd-neut-tof_jvd_si.py index 8d7b750b3..2f5b02c01 100644 --- a/docs/docs/verification/pd-neut-tof_jvd_si.py +++ b/docs/docs/verification/pd-neut-tof_jvd_si.py @@ -1,18 +1,5 @@ # %% [markdown] # # Si — neutron powder, time-of-flight, Jorgensen–Von Dreele -# -# Cross-engine and external-reference verification for silicon in -# time-of-flight geometry: the **same** pattern is calculated with each -# EasyDiffraction engine (`cryspy`, `crysfml`) and compared against a -# **FullProf** reference, on identical input parameters and **without any -# fitting**. -# -# > **Known difference.** For the time-of-flight Jorgensen–Von Dreele -# > profile with a non-zero Lorentzian (`broad_lorentz_gamma`) term, -# > the `cryspy` engine currently diverges from FullProf and `crysfml`. -# > It is shown below for visibility and tracked in the open-issues list; -# > the agreement check reports it without failing CI, so this page stays -# > a clean docs build while the regression remains visible. # %% import easydiffraction as ed @@ -20,13 +7,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference - -# %% -reference_dir = verify.bundled_reference_dir() / 'pd-neut-tof_jvd_si' -x, calc_fullprof = verify.load_fullprof_profile(str(reference_dir / 'arg_si1.sub')) - # %% [markdown] # ## Build the project @@ -51,11 +31,34 @@ fract_y=0.125, # FullProf Y fract_z=0.125, # FullProf Z adp_type='Biso', # FullProf Biso - adp_iso=0.52451, # FullProf Biso + adp_iso=0.52448, # FullProf Biso ) project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'pd-neut-tof_jvd_si' +FULLPROF_SUB_FILE = 'arg_si1.sub' +FULLPROF_SCALE = 0.6750847 # FullProf Scale +FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank +FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1 +FULLPROF_DTT2 = -1.54 # FullProf Dtt2 +FULLPROF_SIGMA_0 = 3.5544 # FullProf Sigma-0 +FULLPROF_SIGMA_1 = 33.0419 # FullProf Sigma-1 +FULLPROF_SIGMA_2 = 0.0 # FullProf Sigma-2 +FULLPROF_GAMMA_0 = 0.0 # FullProf Gamma-0 +FULLPROF_GAMMA_1 = 2.5430 # FullProf Gamma-1 +FULLPROF_GAMMA_2 = 0.0 # FullProf Gamma-2 +FULLPROF_ALPHA_0 = 0.0 # FullProf alph0 +FULLPROF_ALPHA_1 = 0.597100 # FullProf alph1 +FULLPROF_BETA_0 = 0.042210 # FullProf beta0 +FULLPROF_BETA_1 = 0.009460 # FullProf beta1 + +x, calc_fullprof = verify.load_fullprof_profile(FULLPROF_PROJECT_DIR, FULLPROF_SUB_FILE) + # %% [markdown] # ## Create the experiment @@ -69,141 +72,116 @@ ) verify.set_reference_as_measured(experiment, x, calc_fullprof) -experiment.linked_phases.create(id='si', scale=0.6750988) # FullProf Scale +experiment.linked_phases.create(id='si', scale=FULLPROF_SCALE) -experiment.instrument.setup_twotheta_bank = 144.845 # FullProf 2ThetaBank -experiment.instrument.calib_d_to_tof_linear = 7476.91016 # FullProf Dtt1 -experiment.instrument.calib_d_to_tof_quad = -1.54 # FullProf Dtt2 +experiment.instrument.setup_twotheta_bank = FULLPROF_TWOTHETA_BANK +experiment.instrument.calib_d_to_tof_linear = FULLPROF_DTT1 +experiment.instrument.calib_d_to_tof_quad = FULLPROF_DTT2 experiment.peak.type = 'jorgensen-von-dreele' -experiment.peak.broad_gauss_sigma_0 = 3.5541 # FullProf Sigma-0 -experiment.peak.broad_gauss_sigma_1 = 33.0418 # FullProf Sigma-1 -experiment.peak.broad_gauss_sigma_2 = 0.0 # FullProf Sigma-2 -experiment.peak.broad_lorentz_gamma_0 = 0.0 # FullProf Gamma-0 -experiment.peak.broad_lorentz_gamma_1 = 2.5432 # FullProf Gamma-1 -experiment.peak.broad_lorentz_gamma_2 = 0.0 # FullProf Gamma-2 -experiment.peak.exp_rise_alpha_0 = 0.0 # FullProf alph0 -experiment.peak.exp_rise_alpha_1 = 0.5971 # FullProf alph1 -experiment.peak.exp_decay_beta_0 = 0.04221 # FullProf beta0 -experiment.peak.exp_decay_beta_1 = 0.00946 # FullProf beta1 +experiment.peak.broad_gauss_sigma_0 = FULLPROF_SIGMA_0 +experiment.peak.broad_gauss_sigma_1 = FULLPROF_SIGMA_1 +experiment.peak.broad_gauss_sigma_2 = FULLPROF_SIGMA_2 +experiment.peak.broad_lorentz_gamma_0 = FULLPROF_GAMMA_0 +experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1 +experiment.peak.broad_lorentz_gamma_2 = FULLPROF_GAMMA_2 +experiment.peak.exp_rise_alpha_0 = FULLPROF_ALPHA_0 +experiment.peak.exp_rise_alpha_1 = FULLPROF_ALPHA_1 +experiment.peak.exp_decay_beta_0 = FULLPROF_BETA_0 +experiment.peak.exp_decay_beta_1 = FULLPROF_BETA_1 project.experiments.add(experiment) # %% [markdown] -# ## Calculate the pattern with each engine +# ## ed-cryspy VS FullProf # %% -calc_ed_cryspy = verify.calculate_pattern(project, experiment, 'cryspy') -calc_ed_crysfml = verify.calculate_pattern(project, experiment, 'crysfml') - -# %% [markdown] -# ## Compare each engine against FullProf -# -# The FullProf reference is a solid blue line and the engine a red dashed -# line, with the residual below and closeness metrics in the top-left -# corner. `crysfml` reproduces FullProf closely; `cryspy` diverges for -# this profile (see the note at the top). +experiment.calculator.type = 'cryspy' +project.analysis.calculate() +calc_ed_cryspy = experiment.data.intensity_calc -# %% project.display.pattern_comparison( 'si', reference=calc_fullprof, candidate=calc_ed_cryspy, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', + candidate_label='ed-cryspy', ) +# %% [markdown] +# ## Fit ed-cryspy to FullProf + # %% +experiment.calculator.type = 'cryspy' +experiment.linked_phases['si'].scale = 16.5579 +experiment.peak.broad_lorentz_gamma_1 = 9.9974 +experiment.linked_phases['si'].scale.free = True +experiment.peak.broad_lorentz_gamma_1.free = True + +project.analysis.fit() +project.display.fit.results() + +project.analysis.calculate() +calc_ed_cryspy_refined = experiment.data.intensity_calc + project.display.pattern_comparison( 'si', reference=calc_fullprof, - candidate=calc_ed_crysfml, + candidate=calc_ed_cryspy_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (crysfml)', + candidate_label='ed-cryspy (refined)', ) # %% [markdown] -# ## Compare the two engines with each other +# ## ed-crysfml VS FullProf # %% -project.display.pattern_comparison( - 'si', - reference=calc_ed_crysfml, - candidate=calc_ed_cryspy, - reference_label='EasyDiffraction (crysfml)', - candidate_label='EasyDiffraction (cryspy)', -) +experiment.calculator.type = 'crysfml' +experiment.linked_phases['si'].scale = FULLPROF_SCALE +experiment.linked_phases['si'].scale.free = False +experiment.peak.broad_lorentz_gamma_1 = FULLPROF_GAMMA_1 +experiment.peak.broad_lorentz_gamma_1.free = False -# %% [markdown] -# ## Agreement check -# -# `raise_on_failure=False` keeps CI green while still showing the -# `cryspy` discrepancy in red — it is reported, not enforced, and tracked -# in the open-issues list. +project.analysis.calculate() +calc_ed_crysfml = experiment.data.intensity_calc -# %% -verify.assert_patterns_agree( - [ - ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy), - ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml), - ('cryspy vs crysfml', calc_ed_cryspy, calc_ed_crysfml), - ], - raise_on_failure=False, +project.display.pattern_comparison( + 'si', + reference=calc_fullprof, + candidate=calc_ed_crysfml, + reference_label='FullProf', + candidate_label='ed-crysfml', ) # %% [markdown] -# ## Investigate the discrepancy by refinement -# -# The `cryspy` divergence is in the time-of-flight **profile**, not the -# structure. Mirroring the empirical-asymmetry page, we free the disputed -# peak-profile terms with the `cryspy` engine — here the Jorgensen–Von -# Dreele Lorentzian `gamma₁` term that drives the discrepancy — and refine -# it with everything else fixed, to check whether `cryspy` can then -# reproduce the FullProf curve and how far that term has to move. -# -# Unlike the constant-wavelength asymmetry page, the scale is freed too: -# the time-of-flight intensity-scale convention differs between `cryspy` -# and FullProf, so the FullProf `.pcr` scale does not carry over and the -# scale has to be refined alongside the profile terms. +# ## Fit ed-crysfml to FullProf # %% -# Adjust the initial guess to be closer to the reference, to speed up the fit experiment.linked_phases['si'].scale = 16.5579 -experiment.peak.broad_lorentz_gamma_1 = 9.9974 - -# %% -experiment.calculator.type = 'cryspy' -project.analysis.minimizer.type = 'lmfit' - experiment.linked_phases['si'].scale.free = True -experiment.peak.broad_lorentz_gamma_1.free = True -# %% project.analysis.fit() - -# %% [markdown] -# ## Goodness of fit and refined parameters -# -# What matters here is the refined Lorentzian terms and that the -# structure and calibration were never touched; the before/after -# closeness table below is the meaningful measure of the improvement. - -# %% project.display.fit.results() -# %% [markdown] -# ## Refined cryspy vs FullProf - -# %% -calc_ed_cryspy_refined = verify.calculate_pattern(project, experiment, 'cryspy') +project.analysis.calculate() +calc_ed_crysfml_refined = experiment.data.intensity_calc project.display.pattern_comparison( 'si', reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, + candidate=calc_ed_crysfml_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy, refined)', + candidate_label='ed-crysfml (refined)', ) +# %% [markdown] +# ## Agreement check + # %% -verify.report_refinement_closeness(calc_fullprof, calc_ed_cryspy, calc_ed_cryspy_refined) +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', calc_fullprof, calc_ed_cryspy_refined), + ('crysfml vs FullProf', calc_fullprof, calc_ed_crysfml_refined), + ], + raise_on_failure=False, +) diff --git a/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb b/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb index 34ef3604a..de592e8af 100644 --- a/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb +++ b/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb @@ -24,20 +24,7 @@ "id": "1", "metadata": {}, "source": [ - "# Pr₂NiO₄ — neutron single crystal, constant wavelength\n", - "\n", - "This page verifies the EasyDiffraction `cryspy` single-crystal\n", - "structure-factor calculation against **FullProf**, using the real\n", - "Pr₂NiO₄:Sr crystal-option refinement from\n", - "[cryspy issue #38](https://github.com/ikibalin/cryspy/issues/38). The\n", - "structure is built **in code**, the calculated F² of every reflection\n", - "is taken straight from the FullProf `.out` file, and the two are\n", - "overlaid on a y=x scatter — **without any fitting**. Single-crystal\n", - "Bragg calculations are supported by `cryspy` only, so `crysfml` and\n", - "FullProf-vs-`crysfml` panels are omitted here.\n", - "\n", - "The FullProf job is a **neutron** single-crystal refinement (Job = 1,\n", - "λ = 0.8302 Å with neutron scattering lengths)." + "# Pr₂NiO₄ — neutron single crystal, constant wavelength" ] }, { @@ -60,13 +47,7 @@ "id": "3", "metadata": {}, "source": [ - "## Load the FullProf reference\n", - "\n", - "`load_fullprof_sc_f2calc` reads the integrated-intensity reflection\n", - "table from `prnio.out` and returns `F2cal` keyed by `(h, k, l)`.\n", - "FullProf reports `F2cal = scale · Corr · |F|²`; the extinction\n", - "correction here is below 0.11 %, so once the absolute scale convention\n", - "is refined out (below) this is effectively a pure `|F|²` comparison." + "## Build the project" ] }, { @@ -76,8 +57,7 @@ "metadata": {}, "outputs": [], "source": [ - "reference_dir = verify.bundled_reference_dir() / 'sg-neut-cwl_pr2nio4'\n", - "f2calc = verify.load_fullprof_sc_f2calc(str(reference_dir / 'prnio.out'))" + "project = ed.Project()" ] }, { @@ -85,7 +65,7 @@ "id": "5", "metadata": {}, "source": [ - "## Build the project" + "## Define the structure" ] }, { @@ -94,36 +74,6 @@ "id": "6", "metadata": {}, "outputs": [], - "source": [ - "project = ed.Project()" - ] - }, - { - "cell_type": "markdown", - "id": "7", - "metadata": {}, - "source": [ - "## Define the structure\n", - "\n", - "Pr₂NiO₄:Sr is a K₂NiF₄-type oxide in space group `F m m m`. Two\n", - "FullProf conventions are converted to the EasyDiffraction (CIF)\n", - "convention as the structure is built:\n", - "\n", - "- **Anisotropic ADPs.** FullProf stores the dimensionless β tensor;\n", - " EasyDiffraction uses U (Ų). For the orthorhombic cell\n", - " `U_ij = β_ij · aᵢ · aⱼ / (2π²)`, since `a*ᵢ = 1/aᵢ`.\n", - "- **Occupancies.** FullProf folds the F-centring into its occupancy,\n", - " so its `Occ` equals the CIF site occupancy times the number of\n", - " equivalent atoms per primitive cell (the site multiplicity divided\n", - " by 4). The CIF occupancies below divide that factor back out." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8", - "metadata": {}, - "outputs": [], "source": [ "structure = StructureFactory.from_scratch(name='pr2nio4')\n", "structure.space_group.name_h_m = 'F m m m' # FullProf Space group symbol\n", @@ -176,15 +126,33 @@ }, { "cell_type": "markdown", - "id": "9", + "id": "7", "metadata": {}, "source": [ - "## Create the experiment\n", + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'sg-neut-cwl_pr2nio4'\n", + "FULLPROF_OUT_FILE = 'prnio.out'\n", + "FULLPROF_SCALE = 0.06298 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 0.8302 # FullProf Lambda\n", "\n", - "`set_reference_reflections` creates one reflection per `(h, k, l)` in\n", - "the FullProf table, so `cryspy` calculates F² for exactly the same\n", - "set. The Becker–Coppens extinction left at its default is negligible\n", - "here, matching FullProf's sub-percent correction." + "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "## Create the experiment" ] }, { @@ -202,8 +170,8 @@ " scattering_type='bragg',\n", ")\n", "experiment.linked_crystal.id = 'pr2nio4'\n", - "experiment.linked_crystal.scale = 0.06298 # FullProf Scale\n", - "experiment.instrument.setup_wavelength = 0.8302 # FullProf Lambda\n", + "experiment.linked_crystal.scale = FULLPROF_SCALE\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", "verify.set_reference_reflections(experiment, f2calc)\n", "\n", "project.experiments.add(experiment)" @@ -214,7 +182,7 @@ "id": "11", "metadata": {}, "source": [ - "## Calculate the structure factors with cryspy" + "## ed-cryspy VS FullProf" ] }, { @@ -225,7 +193,15 @@ "outputs": [], "source": [ "calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy')\n", - "reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy)" + "reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy)\n", + "\n", + "project.display.reflection_comparison(\n", + " 'pr2nio4',\n", + " reference=reference,\n", + " candidate=candidate,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" ] }, { @@ -233,12 +209,7 @@ "id": "13", "metadata": {}, "source": [ - "## Compare cryspy against FullProf\n", - "\n", - "Each point is one reflection: FullProf F² on the x-axis, the cryspy F²\n", - "on the y-axis, at their absolute scale. Points fall on the y=x line\n", - "when the two calculations agree, with closeness metrics in the top-left\n", - "corner." + "## Fit ed-cryspy to FullProf" ] }, { @@ -248,12 +219,21 @@ "metadata": {}, "outputs": [], "source": [ + "experiment.calculator.type = 'cryspy'\n", + "experiment.linked_crystal.scale.free = True\n", + "\n", + "project.analysis.fit()\n", + "project.display.fit.results()\n", + "\n", + "calc_ed_cryspy_refined = verify.calculate_reflections(project, experiment, 'cryspy')\n", + "reference_refined, candidate_refined = verify.align_reflections(f2calc, calc_ed_cryspy_refined)\n", + "\n", "project.display.reflection_comparison(\n", " 'pr2nio4',\n", - " reference=reference,\n", - " candidate=candidate,\n", + " reference=reference_refined,\n", + " candidate=candidate_refined,\n", " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy)',\n", + " candidate_label='ed-cryspy (refined)',\n", ")" ] }, @@ -262,13 +242,7 @@ "id": "15", "metadata": {}, "source": [ - "## Agreement check\n", - "\n", - "cryspy reproduces the relative reflection intensities but at a\n", - "different absolute F² scale from FullProf's F2cal (which folds in\n", - "FullProf's refined scale), so the absolute comparison is reported here\n", - "(`raise_on_failure=False`) and the scale convention is investigated\n", - "below." + "## Agreement check" ] }, { @@ -280,94 +254,11 @@ "source": [ "verify.assert_patterns_agree(\n", " [\n", - " ('cryspy vs FullProf', reference, candidate),\n", + " ('cryspy vs FullProf', reference_refined, candidate_refined),\n", " ],\n", " raise_on_failure=False,\n", ")" ] - }, - { - "cell_type": "markdown", - "id": "17", - "metadata": {}, - "source": [ - "## Investigate the discrepancy by refinement\n", - "\n", - "Free **only** the scale and refine with cryspy, keeping the structure\n", - "fixed. If a scale-only fit brings the points onto the diagonal, the\n", - "difference is an absolute F²-scale convention, not a per-reflection\n", - "structure-factor disagreement." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "18", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.calculator.type = 'cryspy'\n", - "project.analysis.minimizer.type = 'lmfit'\n", - "\n", - "experiment.linked_crystal.scale.free = True\n", - "\n", - "project.analysis.fit()" - ] - }, - { - "cell_type": "markdown", - "id": "19", - "metadata": {}, - "source": [ - "## Goodness of fit and refined parameters" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "20", - "metadata": {}, - "outputs": [], - "source": [ - "project.display.fit.results()" - ] - }, - { - "cell_type": "markdown", - "id": "21", - "metadata": {}, - "source": [ - "## Refined cryspy vs FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22", - "metadata": {}, - "outputs": [], - "source": [ - "calc_ed_cryspy_refined = verify.calculate_reflections(project, experiment, 'cryspy')\n", - "reference_after, candidate_after = verify.align_reflections(f2calc, calc_ed_cryspy_refined)\n", - "\n", - "project.display.reflection_comparison(\n", - " 'pr2nio4',\n", - " reference=reference_after,\n", - " candidate=candidate_after,\n", - " reference_label='FullProf',\n", - " candidate_label='EasyDiffraction (cryspy, refined)',\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "23", - "metadata": {}, - "outputs": [], - "source": [ - "verify.report_refinement_closeness(reference, candidate, candidate_after)" - ] } ], "metadata": { diff --git a/docs/docs/verification/sg-neut-cwl_pr2nio4.py b/docs/docs/verification/sg-neut-cwl_pr2nio4.py index 645a12ce3..8a9e2dbe8 100644 --- a/docs/docs/verification/sg-neut-cwl_pr2nio4.py +++ b/docs/docs/verification/sg-neut-cwl_pr2nio4.py @@ -1,18 +1,5 @@ # %% [markdown] # # Pr₂NiO₄ — neutron single crystal, constant wavelength -# -# This page verifies the EasyDiffraction `cryspy` single-crystal -# structure-factor calculation against **FullProf**, using the real -# Pr₂NiO₄:Sr crystal-option refinement from -# [cryspy issue #38](https://github.com/ikibalin/cryspy/issues/38). The -# structure is built **in code**, the calculated F² of every reflection -# is taken straight from the FullProf `.out` file, and the two are -# overlaid on a y=x scatter — **without any fitting**. Single-crystal -# Bragg calculations are supported by `cryspy` only, so `crysfml` and -# FullProf-vs-`crysfml` panels are omitted here. -# -# The FullProf job is a **neutron** single-crystal refinement (Job = 1, -# λ = 0.8302 Å with neutron scattering lengths). # %% import numpy as np @@ -22,19 +9,6 @@ from easydiffraction import StructureFactory from easydiffraction.analysis import verification as verify -# %% [markdown] -# ## Load the FullProf reference -# -# `load_fullprof_sc_f2calc` reads the integrated-intensity reflection -# table from `prnio.out` and returns `F2cal` keyed by `(h, k, l)`. -# FullProf reports `F2cal = scale · Corr · |F|²`; the extinction -# correction here is below 0.11 %, so once the absolute scale convention -# is refined out (below) this is effectively a pure `|F|²` comparison. - -# %% -reference_dir = verify.bundled_reference_dir() / 'sg-neut-cwl_pr2nio4' -f2calc = verify.load_fullprof_sc_f2calc(str(reference_dir / 'prnio.out')) - # %% [markdown] # ## Build the project @@ -43,18 +17,6 @@ # %% [markdown] # ## Define the structure -# -# Pr₂NiO₄:Sr is a K₂NiF₄-type oxide in space group `F m m m`. Two -# FullProf conventions are converted to the EasyDiffraction (CIF) -# convention as the structure is built: -# -# - **Anisotropic ADPs.** FullProf stores the dimensionless β tensor; -# EasyDiffraction uses U (Ų). For the orthorhombic cell -# `U_ij = β_ij · aᵢ · aⱼ / (2π²)`, since `a*ᵢ = 1/aᵢ`. -# - **Occupancies.** FullProf folds the F-centring into its occupancy, -# so its `Occ` equals the CIF site occupancy times the number of -# equivalent atoms per primitive cell (the site multiplicity divided -# by 4). The CIF occupancies below divide that factor back out. # %% structure = StructureFactory.from_scratch(name='pr2nio4') @@ -105,13 +67,19 @@ def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: project.structures.add(structure) +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'sg-neut-cwl_pr2nio4' +FULLPROF_OUT_FILE = 'prnio.out' +FULLPROF_SCALE = 0.06298 # FullProf Scale +FULLPROF_WAVELENGTH = 0.8302 # FullProf Lambda + +f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) + # %% [markdown] # ## Create the experiment -# -# `set_reference_reflections` creates one reflection per `(h, k, l)` in -# the FullProf table, so `cryspy` calculates F² for exactly the same -# set. The Becker–Coppens extinction left at its default is negligible -# here, matching FullProf's sub-percent correction. # %% experiment = ExperimentFactory.from_scratch( @@ -122,89 +90,55 @@ def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: scattering_type='bragg', ) experiment.linked_crystal.id = 'pr2nio4' -experiment.linked_crystal.scale = 0.06298 # FullProf Scale -experiment.instrument.setup_wavelength = 0.8302 # FullProf Lambda +experiment.linked_crystal.scale = FULLPROF_SCALE +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH verify.set_reference_reflections(experiment, f2calc) project.experiments.add(experiment) # %% [markdown] -# ## Calculate the structure factors with cryspy +# ## ed-cryspy VS FullProf # %% calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy') reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy) -# %% [markdown] -# ## Compare cryspy against FullProf -# -# Each point is one reflection: FullProf F² on the x-axis, the cryspy F² -# on the y-axis, at their absolute scale. Points fall on the y=x line -# when the two calculations agree, with closeness metrics in the top-left -# corner. - -# %% project.display.reflection_comparison( 'pr2nio4', reference=reference, candidate=candidate, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy)', -) - -# %% [markdown] -# ## Agreement check -# -# cryspy reproduces the relative reflection intensities but at a -# different absolute F² scale from FullProf's F2cal (which folds in -# FullProf's refined scale), so the absolute comparison is reported here -# (`raise_on_failure=False`) and the scale convention is investigated -# below. - -# %% -verify.assert_patterns_agree( - [ - ('cryspy vs FullProf', reference, candidate), - ], - raise_on_failure=False, + candidate_label='ed-cryspy', ) # %% [markdown] -# ## Investigate the discrepancy by refinement -# -# Free **only** the scale and refine with cryspy, keeping the structure -# fixed. If a scale-only fit brings the points onto the diagonal, the -# difference is an absolute F²-scale convention, not a per-reflection -# structure-factor disagreement. +# ## Fit ed-cryspy to FullProf # %% experiment.calculator.type = 'cryspy' -project.analysis.minimizer.type = 'lmfit' - experiment.linked_crystal.scale.free = True project.analysis.fit() - -# %% [markdown] -# ## Goodness of fit and refined parameters - -# %% project.display.fit.results() -# %% [markdown] -# ## Refined cryspy vs FullProf - -# %% calc_ed_cryspy_refined = verify.calculate_reflections(project, experiment, 'cryspy') -reference_after, candidate_after = verify.align_reflections(f2calc, calc_ed_cryspy_refined) +reference_refined, candidate_refined = verify.align_reflections(f2calc, calc_ed_cryspy_refined) project.display.reflection_comparison( 'pr2nio4', - reference=reference_after, - candidate=candidate_after, + reference=reference_refined, + candidate=candidate_refined, reference_label='FullProf', - candidate_label='EasyDiffraction (cryspy, refined)', + candidate_label='ed-cryspy (refined)', ) +# %% [markdown] +# ## Agreement check + # %% -verify.report_refinement_closeness(reference, candidate, candidate_after) +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', reference_refined, candidate_refined), + ], + raise_on_failure=False, +) diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index 9090d540c..75b6be4fe 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -255,9 +255,12 @@ nav: - 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validate-pyproject[all] ; extra == 'dev' - versioningit ; extra == 'dev' requires_python: '>=3.12' +- pypi: git+https://github.com/ikibalin/cryspy.git?branch=38-add-support-for-sycos-and-sysin-for-systematic-peak-position-corrections#4b3d9b022d07f81ecac31de84f75017f971cdcdf + name: cryspy + version: 0.11.0 + requires_dist: + - numpy + - scipy + - pycifstar + - matplotlib - pypi: https://files.pythonhosted.org/packages/01/5c/87b5fefdd3c4b157c8a16833f2236723136806814584c4589610217252f0/diffpy_pdffit2-1.6.0-cp312-cp312-macosx_11_0_arm64.whl name: diffpy-pdffit2 version: 1.6.0 diff --git a/pixi.toml b/pixi.toml index a962edf5f..6241ac7b1 100644 --- a/pixi.toml +++ b/pixi.toml @@ -57,6 +57,7 @@ lychee = '*' # Link checker for documentation [feature.dev.pypi-dependencies] pip = '*' #pycrysfml = { version = ">=0.4.0", index = "https://easyscience.github.io/pypi/" } +#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "develop" } easydiffraction = { path = '.', editable = true, extras = ['dev'] } # User-like behavior for testing with pip-installed dependencies instead @@ -137,12 +138,6 @@ notebook-tests-checked = { cmd = 'python -m pytest tests/tutorials/ --color=yes ], env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } } test = { depends-on = ['unit-tests', 'functional-tests'] } -test-all = { depends-on = [ - 'unit-tests', - 'functional-tests', - 'integration-tests', - 'script-tests', -] } # Full local gate before opening a PR: every static check, unit coverage, # all tests, tutorial execution + output verification (as scripts AND diff --git a/src/easydiffraction/analysis/analysis.py b/src/easydiffraction/analysis/analysis.py index e16d55c83..579665a57 100644 --- a/src/easydiffraction/analysis/analysis.py +++ b/src/easydiffraction/analysis/analysis.py @@ -1287,6 +1287,22 @@ def fit( except KeyboardInterrupt: self._handle_fit_interrupted(verbosity=verb) + def calculate(self) -> None: + """ + Calculate the diffraction pattern for every experiment. + + Refreshes the linked structures and each experiment so the + calculated intensities (``experiment.data.intensity_calc``) + reflect the current parameters and the selected calculation + engines. This is the non-fitting counterpart of :meth:`fit`: + call it after changing parameters or a calculator to update the + calculated pattern without running a minimization. + """ + for structure in self.project.structures: + structure._update_categories() + for experiment in self.project.experiments: + experiment._update_categories() + def undo_fit(self) -> UndoFitOutcome: """ Roll back the latest fit output and scalar state. diff --git a/src/easydiffraction/analysis/calculators/crysfml.py b/src/easydiffraction/analysis/calculators/crysfml.py index 34e8d0cb1..37d64ffb5 100644 --- a/src/easydiffraction/analysis/calculators/crysfml.py +++ b/src/easydiffraction/analysis/calculators/crysfml.py @@ -4,6 +4,7 @@ from __future__ import annotations +import string from typing import TYPE_CHECKING from typing import Any @@ -37,6 +38,9 @@ _INSTRUMENT_ATTRIBUTE_MAP: tuple[tuple[str, str], ...] = ( ('setup_wavelength', '_diffrn_radiation_wavelength'), ('calib_twotheta_offset', '_pd_meas_2theta_offset'), + # crysfml has no SyCos/SySin equivalent, so the CWL + # calib_sample_displacement and calib_sample_transparency + # corrections are intentionally left unmapped here. ('calib_d_to_tof_offset', '_pd_meas_tof_offset'), ('calib_d_to_tof_linear', '_pd_meas_tof_dtt1'), ('calib_d_to_tof_quad', '_pd_meas_tof_dtt2'), @@ -68,6 +72,27 @@ ) +def _element_symbol(type_symbol: str) -> str: + """ + Strip a leading isotope number from an atom type symbol. + + CrysFML resolves scattering by element and does not understand + isotope prefixes such as ``11B`` or ``2H`` (cryspy does). Returning + the bare element symbol lets one model drive both engines. + + Parameters + ---------- + type_symbol : str + Atom type symbol, optionally isotope-prefixed (e.g. ``11B``). + + Returns + ------- + str + The symbol with any leading digits removed (e.g. ``B``). + """ + return type_symbol.lstrip(string.digits) + + @CalculatorFactory.register class CrysfmlCalculator(CalculatorBase): """Wrapper for Crysfml library.""" @@ -262,7 +287,7 @@ def _convert_structure_to_dict( # noqa: PLR6301 for atom in structure.atom_sites: atom_site = { '_label': atom.label.value, - '_type_symbol': atom.type_symbol.value, + '_type_symbol': _element_symbol(atom.type_symbol.value), '_fract_x': atom.fract_x.value, '_fract_y': atom.fract_y.value, '_fract_z': atom.fract_z.value, diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py index 2670f89e4..94a9259c4 100644 --- a/src/easydiffraction/analysis/calculators/cryspy.py +++ b/src/easydiffraction/analysis/calculators/cryspy.py @@ -647,6 +647,22 @@ def _update_experiment_in_cryspy_dict( ) cryspy_expt_dict['wavelength'][0] = experiment.instrument.setup_wavelength.value + # Sample-displacement (SyCos) and transparency + # (SySin) peak-position corrections (cryspy PR #46). + # cryspy applies numpy.radians() to these internally, + # so the dict stores plain degrees here (unlike + # offset_ttheta, which is pre-converted to radians). + # The keys are absent on cryspy releases without PR + # #46, so guard before each set. + if 'offset_sycos' in cryspy_expt_dict: + cryspy_expt_dict['offset_sycos'][0] = ( + experiment.instrument.calib_sample_displacement.value + ) + if 'offset_sysin' in cryspy_expt_dict: + cryspy_expt_dict['offset_sysin'][0] = ( + experiment.instrument.calib_sample_transparency.value + ) + # Peak cryspy_resolution = cryspy_expt_dict['resolution_parameters'] cryspy_resolution[0] = experiment.peak.broad_gauss_u.value @@ -941,6 +957,8 @@ def _cif_instrument_section( instrument_mapping = { 'setup_wavelength': '_setup_wavelength', 'calib_twotheta_offset': '_setup_offset_2theta', + 'calib_sample_displacement': '_setup_offset_SyCos', + 'calib_sample_transparency': '_setup_offset_SySin', } elif expt_type.sample_form.value == SampleFormEnum.SINGLE_CRYSTAL: instrument_mapping = {'setup_wavelength': '_setup_wavelength'} diff --git a/src/easydiffraction/analysis/verification.py b/src/easydiffraction/analysis/verification.py index b73c73222..fc8c8007f 100644 --- a/src/easydiffraction/analysis/verification.py +++ b/src/easydiffraction/analysis/verification.py @@ -32,6 +32,21 @@ # columns: h, k, l, ivk, cod, F2obs, F2cal. _MIN_SC_F2CAL_COLUMNS = 7 +# A FullProf ``.prf`` profile data row (Prf=-3 format) has exactly +# these columns: 2Theta, Yobs, Ycal, Yobs-Ycal, Backg. Reflection- +# marker rows carry a trailing ``(h k l)`` and more columns, so they +# are skipped. The calculated intensity is column 2 (Ycal). +_PRF_PROFILE_COLUMNS = 5 +_PRF_YCALC_COLUMN = 2 +# A two-column ``.bac`` background row holds ``2Theta background``. +_BAC_MIN_COLUMNS = 2 + +# A FullProf ``Prf=2`` IGOR profile row has columns TwoTheta, Iobs, +# Icalc, Diff under a ``BEGIN``/``END`` block; the calculated intensity +# is column 2 (Icalc). +_IGOR_ICALC_COLUMN = 2 +_IGOR_MIN_COLUMNS = 3 + # FullProf writes a profile header (min, increment, max) in three fixed # columns of this width; adjacent values run together when one fills its # field, so the header is sliced by column when it cannot be split on @@ -102,10 +117,13 @@ def _parse_fullprof_header(line: str) -> tuple[float, float, float]: return minimum, increment, maximum -def load_fullprof_profile(path: str) -> tuple[np.ndarray, np.ndarray]: +def load_fullprof_profile(project_dir: str, profile_file: str) -> tuple[np.ndarray, np.ndarray]: """ Load a FullProf ``.sub``/``.sim`` profile as ``(x, y)`` arrays. + Resolved inside the bundled reference directory, so the caller + passes the project sub-folder and the file name. + The first line holds ``min increment max`` followed by a comment; the x grid is reconstructed from that header and the remaining lines are flattened into the intensity array. The header is parsed by @@ -114,8 +132,11 @@ def load_fullprof_profile(path: str) -> tuple[np.ndarray, np.ndarray]: Parameters ---------- - path : str - Path to the FullProf ``.sub`` or ``.sim`` file. + project_dir : str + Reference sub-folder name (under the bundled reference + directory) holding the FullProf project files. + profile_file : str + File name of the FullProf ``.sub`` or ``.sim`` profile file. Returns ------- @@ -130,6 +151,7 @@ def load_fullprof_profile(path: str) -> tuple[np.ndarray, np.ndarray]: from the grid implied by the intensities read from the body (a genuine inconsistency rather than header rounding). """ + path = str(bundled_reference_dir() / project_dir / profile_file) with Path(path).open(encoding='utf-8') as handle: lines = handle.readlines() if not lines: @@ -158,7 +180,8 @@ def load_fullprof_profile(path: str) -> tuple[np.ndarray, np.ndarray]: def load_columned_profile( - path: str, + project_dir: str, + profile_file: str, *, skip_rows: int = 1, columns: tuple[int, int] = (0, 1), @@ -171,8 +194,11 @@ def load_columned_profile( Parameters ---------- - path : str - Path to the column-formatted file. + project_dir : str + Reference sub-folder name (under the bundled reference + directory) holding the FullProf project files. + profile_file : str + File name of the column-formatted reference file. skip_rows : int, default=1 Number of header rows to skip. columns : tuple[int, int], default=(0, 1) @@ -183,6 +209,7 @@ def load_columned_profile( tuple[np.ndarray, np.ndarray] The x and y arrays. """ + path = str(bundled_reference_dir() / project_dir / profile_file) with Path(path).open(encoding='utf-8') as handle: lines = handle.readlines()[skip_rows:] cleaned = '\n'.join(line.replace('(', ' ').replace(')', ' ') for line in lines) @@ -190,10 +217,231 @@ def load_columned_profile( return x, y -def load_fullprof_sc_f2calc(path: str) -> dict[tuple[int, int, int], float]: +def _parse_igor_profile(lines: list[str]) -> tuple[list[float], list[float]]: + """Parse the ``Prf=2`` IGOR ``BEGIN``/``END`` profile block.""" + two_theta: list[float] = [] + icalc: list[float] = [] + started = False + for line in lines: + text = line.strip() + if text == 'BEGIN': + started = True + continue + if text == 'END': + break + fields = text.split() + if not started or len(fields) < _IGOR_MIN_COLUMNS: + continue + try: + row = (float(fields[0]), float(fields[_IGOR_ICALC_COLUMN])) + except ValueError: + continue + two_theta.append(row[0]) + icalc.append(row[1]) + return two_theta, icalc + + +def _parse_tabbed_profile(lines: list[str], path: str) -> tuple[list[float], list[float]]: + """Parse the tab-separated ``Prf=-3`` profile table.""" + header_index = next( + (index for index, line in enumerate(lines) if line.lstrip().startswith('2Theta')), + None, + ) + if header_index is None: + msg = f'FullProf profile {path}: no "2Theta" header or IGOR block found.' + raise ValueError(msg) + two_theta: list[float] = [] + icalc: list[float] = [] + for line in lines[header_index + 1 :]: + if '(' in line: # reflection-marker row + continue + fields = line.split() + if len(fields) != _PRF_PROFILE_COLUMNS: + continue + two_theta.append(float(fields[0])) + icalc.append(float(fields[_PRF_YCALC_COLUMN])) + return two_theta, icalc + + +def _parse_fullprof_calc_profile(path: str) -> tuple[np.ndarray, np.ndarray]: + """ + Read ``(2θ, Icalc)`` from a FullProf calculated-profile export. + + Handles both the ``Prf=2`` IGOR text format (``TwoTheta Iobs Icalc + Diff`` rows inside a ``BEGIN``/``END`` block) and the tab-separated + ``Prf=-3`` format (``2Theta Yobs Ycal …`` under a ``2Theta``-led + header, with interleaved reflection-marker rows skipped). Both place + the calculated intensity in column 2. + + Parameters + ---------- + path : str + Path to the FullProf ``.prf`` file. + + Returns + ------- + tuple[np.ndarray, np.ndarray] + The 2θ grid (corrected axis) and the calculated intensities. + + Raises + ------ + ValueError + If no profile data rows are found. + """ + lines = Path(path).read_text(encoding='utf-8').splitlines() + is_igor = any('IGOR' in line.upper() for line in lines[:3]) + if is_igor: + two_theta, icalc = _parse_igor_profile(lines) + else: + two_theta, icalc = _parse_tabbed_profile(lines, path) + if not two_theta: + msg = f'FullProf profile {path}: no calculated-profile data rows found.' + raise ValueError(msg) + return np.asarray(two_theta), np.asarray(icalc) + + +def _parse_array_background(lines: list[str], path: str) -> tuple[np.ndarray, np.ndarray]: + """Parse the ``.sub``-style header + flat-array ``.bac`` layout.""" + x_min, x_step, _x_max = _parse_fullprof_header(lines[0]) + background: list[float] = [] + for line in lines[1:]: + for text in line.split(): + try: + background.append(float(text)) + except ValueError: + break # trailing non-numeric text ends the row + if not background: + msg = f'FullProf .bac {path}: no background values after the header.' + raise ValueError(msg) + y = np.asarray(background) + x = x_min + x_step * np.arange(y.size) + return x, y + + +def _parse_columned_background(lines: list[str], path: str) -> tuple[np.ndarray, np.ndarray]: + """Parse the two-column ``2Theta background`` ``.bac`` layout.""" + two_theta: list[float] = [] + column_background: list[float] = [] + for line in lines: + text = line.strip() + if text.startswith('!'): + continue + fields = text.split() + if len(fields) < _BAC_MIN_COLUMNS: + continue + try: + row = (float(fields[0]), float(fields[1])) + except ValueError: + continue + two_theta.append(row[0]) + column_background.append(row[1]) + if not two_theta: + msg = f'FullProf .bac {path}: no background data rows found.' + raise ValueError(msg) + return np.asarray(two_theta), np.asarray(column_background) + + +def _parse_fullprof_background(path: str) -> tuple[np.ndarray, np.ndarray]: + """ + Read ``(2θ, background)`` from a FullProf ``Ppl=2`` ``.bac`` file. + + FullProf writes the ``.bac`` in one of two layouts, both handled + here: + + * **Two-column** — a ``!``-prefixed comment line followed by + ``2Theta background`` rows. + * **Header + array** — a ``min step max`` header line + (``.sub``-style, with a trailing ``Background of: …`` label) + followed by the background values as a flat array (several per + row); the 2θ grid is reconstructed from the header. + + In both layouts the 2θ axis omits the zero shift, so the caller + realigns it onto the profile axis. + + Parameters + ---------- + path : str + Path to the FullProf ``.bac`` file. + + Returns + ------- + tuple[np.ndarray, np.ndarray] + The (uncorrected) 2θ grid and the real background intensities. + + Raises + ------ + ValueError + If no background data rows are found. + """ + lines = [line for line in Path(path).read_text(encoding='utf-8').splitlines() if line.strip()] + if not lines: + msg = f'FullProf .bac {path}: file is empty.' + raise ValueError(msg) + if not lines[0].lstrip().startswith('!'): + # Header + flat-array layout (``.sub``-style ``min step max``). + return _parse_array_background(lines, path) + # Two-column ``2Theta background`` layout under ``!`` comments. + return _parse_columned_background(lines, path) + + +def load_fullprof_calc_profile( + project_dir: str, + profile_file: str, + background_file: str, + zero_shift: float, +) -> tuple[np.ndarray, np.ndarray]: + """ + Load the Bragg-only profile from FullProf calculated + background. + + The ``.prf`` (preferably the higher-precision ``Prf=2`` IGOR export) + holds the calculated profile ``Icalc`` on the *corrected* 2θ grid — + the Zero/SyCos/SySin systematic peak-position shift is applied, so + the peaks sit at their observed positions. The ``Ppl=2`` ``.bac`` + holds the *real* background (the refined polynomial, not the + display-shifted ``Backg`` column the ``.prf`` carries) on the + uncorrected 2θ grid. Subtracting the background from ``Icalc`` gives + the clean Bragg profile, with no pedestal estimate. + + Both files are resolved inside the bundled reference directory, so + the caller passes only the project sub-folder and the two file + names. The ``.bac`` 2θ omits the zero shift, so it is realigned onto + the profile axis by adding ``zero_shift`` (the FullProf ``Zero``) + and interpolated onto the profile grid before subtraction (the + background is smooth, so interpolation is lossless and ``Icalc`` is + left exact). + + Parameters + ---------- + project_dir : str + Reference sub-folder name (under the bundled reference + directory) holding the FullProf project files. + profile_file : str + File name of the FullProf calculated-profile ``.prf`` file. + background_file : str + File name of the FullProf ``.bac`` background file. + zero_shift : float + The FullProf ``Zero`` offset (degrees 2θ) that realigns the + ``.bac`` 2θ onto the profile axis. + + Returns + ------- + tuple[np.ndarray, np.ndarray] + The corrected 2θ grid and the clean Bragg intensities. + """ + base = bundled_reference_dir() / project_dir + x, icalc = _parse_fullprof_calc_profile(str(base / profile_file)) + background_x, background_y = _parse_fullprof_background(str(base / background_file)) + background = np.interp(x, background_x + zero_shift, background_y) + return x, icalc - background + + +def load_fullprof_sc_f2calc(project_dir: str, out_file: str) -> dict[tuple[int, int, int], float]: """ Extract calculated F² per reflection from a FullProf SC output. + Resolved inside the bundled reference directory, so the caller + passes the project sub-folder and the file name. + Reads the integrated-intensity reflection table — the one whose header carries the ``F2obs`` and ``F2cal`` columns — and returns a mapping from each ``(h, k, l)`` to its ``F2cal``. FullProf reports @@ -203,14 +451,18 @@ def load_fullprof_sc_f2calc(path: str) -> dict[tuple[int, int, int], float]: Parameters ---------- - path : str - Path to the FullProf single-crystal ``.out`` file. + project_dir : str + Reference sub-folder name (under the bundled reference + directory) holding the FullProf project files. + out_file : str + File name of the FullProf single-crystal ``.out`` file. Returns ------- dict[tuple[int, int, int], float] ``{(h, k, l): F2cal}`` for every tabulated reflection. """ + path = str(bundled_reference_dir() / project_dir / out_file) f2calc: dict[tuple[int, int, int], float] = {} in_table = False with Path(path).open(encoding='utf-8') as handle: diff --git a/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py b/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py index 757e379f5..452e10477 100644 --- a/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py +++ b/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py @@ -130,6 +130,48 @@ def __init__(self) -> None: ), ) + self._calib_sample_displacement: Parameter = Parameter( + name='sample_displacement', + description='Specimen displacement from the diffractometer axis', + units='degrees', + display_handler=DisplayHandler( + display_name='Sample displacement', + display_units='deg', + latex_name='Sample displacement', + latex_units=r'\mathrm{deg}', + ), + value_spec=AttributeSpec( + default=0.0, + validator=RangeValidator(), + ), + cif_handler=CifHandler( + names=[ + '_instr.sample_displacement', + ] + ), + ) + + self._calib_sample_transparency: Parameter = Parameter( + name='sample_transparency', + description='Sample transparency (beam penetration) shift', + units='degrees', + display_handler=DisplayHandler( + display_name='Sample transparency', + display_units='deg', + latex_name='Sample transparency', + latex_units=r'\mathrm{deg}', + ), + value_spec=AttributeSpec( + default=0.0, + validator=RangeValidator(), + ), + cif_handler=CifHandler( + names=[ + '_instr.sample_transparency', + ] + ), + ) + @property def calib_twotheta_offset(self) -> Parameter: """ @@ -144,3 +186,33 @@ def calib_twotheta_offset(self) -> Parameter: def calib_twotheta_offset(self, value: float) -> None: """Set the instrument misalignment offset (deg).""" self._calib_twotheta_offset.value = value + + @property + def calib_sample_displacement(self) -> Parameter: + """ + Specimen-displacement peak-position correction (deg). + + Reading this property returns the underlying ``Parameter`` + object. Assigning to it updates the parameter value. + """ + return self._calib_sample_displacement + + @calib_sample_displacement.setter + def calib_sample_displacement(self, value: float) -> None: + """Set the specimen-displacement correction (deg).""" + self._calib_sample_displacement.value = value + + @property + def calib_sample_transparency(self) -> Parameter: + """ + Sample-transparency peak-position correction (deg). + + Reading this property returns the underlying ``Parameter`` + object. Assigning to it updates the parameter value. + """ + return self._calib_sample_transparency + + @calib_sample_transparency.setter + def calib_sample_transparency(self, value: float) -> None: + """Set the sample-transparency correction (deg).""" + self._calib_sample_transparency.value = value diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 436a10b7d..55a4802d0 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -164,6 +164,9 @@ def _packaged_asset(relative_path: str) -> str: THEME_SYNC_META_KEY = 'ed_plotly_theme_sync' THEME_SYNC_AXIS_FRAME_SHAPE_INDEXES_KEY = 'axis_frame_shape_indexes' THEME_SYNC_CORRELATION_HEATMAP_KEY = 'correlation_heatmap' +# Name tag on the top-left metrics box so the theme-switch script can +# re-theme its background and border (not just its font colour). +_METRICS_ANNOTATION_NAME = 'ed-metrics-box' def _typed_arrays_to_float32(value: object) -> object: @@ -1329,6 +1332,11 @@ def _theme_sync_post_script() -> str: ); for (let index = 0; index < annotations.length; index += 1) { update['annotations[' + index + '].font.color'] = colors.foreground; + const annotation = annotations[index]; + if (annotation && annotation.name === '__METRICS_ANNOTATION_NAME__') { + update['annotations[' + index + '].bgcolor'] = colors.legend; + update['annotations[' + index + '].bordercolor'] = colors.axisFrame; + } } }; @@ -1508,6 +1516,7 @@ def _theme_sync_post_script() -> str: """ return ( script + .replace('__METRICS_ANNOTATION_NAME__', _METRICS_ANNOTATION_NAME) .replace('__THEME_SYNC_META_KEY__', THEME_SYNC_META_KEY) .replace( '__THEME_SYNC_AXIS_FRAME_SHAPE_INDEXES_KEY__', @@ -2726,6 +2735,9 @@ def _add_metrics_annotation(cls, fig: object, lines: tuple[str, ...]) -> None: # Anchor at the top-left corner with equal pixel margins so the # left and top gaps match regardless of the panel aspect ratio. fig.add_annotation( + # Tagged so the theme-switch script re-themes this box's + # background and border, not just its font colour. + name=_METRICS_ANNOTATION_NAME, text='
'.join(lines), xref='x domain', yref='y domain', diff --git a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py index c2a268c95..c4a495072 100644 --- a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py +++ b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py @@ -7,6 +7,33 @@ import pytest +def _cwl_experiment_stub(): + """Build a minimal CWL-powder experiment stub for dict-update tests.""" + from easydiffraction.datablocks.experiment.item.enums import BeamModeEnum + from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum + + return SimpleNamespace( + name='exp', + type=SimpleNamespace( + sample_form=SimpleNamespace(value=SampleFormEnum.POWDER), + beam_mode=SimpleNamespace(value=BeamModeEnum.CONSTANT_WAVELENGTH), + ), + instrument=SimpleNamespace( + calib_twotheta_offset=SimpleNamespace(value=0.1), + setup_wavelength=SimpleNamespace(value=1.5), + calib_sample_displacement=SimpleNamespace(value=0.05), + calib_sample_transparency=SimpleNamespace(value=0.09), + ), + peak=SimpleNamespace( + broad_gauss_u=SimpleNamespace(value=0.0), + broad_gauss_v=SimpleNamespace(value=0.0), + broad_gauss_w=SimpleNamespace(value=0.0), + broad_lorentz_x=SimpleNamespace(value=0.0), + broad_lorentz_y=SimpleNamespace(value=0.0), + ), + ) + + def test_module_import(): import easydiffraction.analysis.calculators.cryspy as MUT @@ -63,6 +90,68 @@ def test_tof_pseudo_voigt_cif_section_uses_non_convoluted_peak_shape(): assert '_tof_profile_beta0' not in cif_text +def test_cwl_cif_instrument_section_emits_sycos_sysin(): + import easydiffraction.analysis.calculators.cryspy as MUT + from easydiffraction.datablocks.experiment.categories.instrument.cwl import CwlPdInstrument + from easydiffraction.datablocks.experiment.item.enums import BeamModeEnum + from easydiffraction.datablocks.experiment.item.enums import SampleFormEnum + + expt_type = SimpleNamespace( + beam_mode=SimpleNamespace(value=BeamModeEnum.CONSTANT_WAVELENGTH), + sample_form=SimpleNamespace(value=SampleFormEnum.POWDER), + ) + instrument = CwlPdInstrument() + instrument.calib_sample_displacement = 0.05 + instrument.calib_sample_transparency = 0.09 + + cif_lines: list[str] = [] + MUT._cif_instrument_section(cif_lines, expt_type, instrument) + cif_text = '\n'.join(cif_lines) + + assert '_setup_offset_SyCos 0.05' in cif_text + assert '_setup_offset_SySin 0.09' in cif_text + + +def test_update_experiment_in_cryspy_dict_sets_sycos_sysin(): + from easydiffraction.analysis.calculators.cryspy import CryspyCalculator + + experiment = _cwl_experiment_stub() + cryspy_dict = { + 'pd_exp': { + 'offset_ttheta': [0.0], + 'wavelength': [0.0], + 'offset_sycos': [0.0], + 'offset_sysin': [0.0], + 'resolution_parameters': [0.0] * 5, + } + } + + CryspyCalculator._update_experiment_in_cryspy_dict(cryspy_dict, experiment) + + # SyCos/SySin are stored in plain degrees (cryspy converts internally). + assert cryspy_dict['pd_exp']['offset_sycos'][0] == 0.05 + assert cryspy_dict['pd_exp']['offset_sysin'][0] == 0.09 + + +def test_update_experiment_in_cryspy_dict_tolerates_missing_sycos_keys(): + # cryspy releases without PR #46 lack the offset keys; the update must + # guard and not raise when they are absent. + from easydiffraction.analysis.calculators.cryspy import CryspyCalculator + + experiment = _cwl_experiment_stub() + cryspy_dict = { + 'pd_exp': { + 'offset_ttheta': [0.0], + 'wavelength': [0.0], + 'resolution_parameters': [0.0] * 5, + } + } + + CryspyCalculator._update_experiment_in_cryspy_dict(cryspy_dict, experiment) + + assert 'offset_sycos' not in cryspy_dict['pd_exp'] + + def test_update_structure_zeroes_biso_for_anisotropic_atoms(): from easydiffraction.analysis.calculators.cryspy import CryspyCalculator from easydiffraction.datablocks.structure.item.base import Structure diff --git a/tests/unit/easydiffraction/analysis/test_verification.py b/tests/unit/easydiffraction/analysis/test_verification.py index dcecefe6b..ed67f2734 100644 --- a/tests/unit/easydiffraction/analysis/test_verification.py +++ b/tests/unit/easydiffraction/analysis/test_verification.py @@ -13,38 +13,50 @@ def _gaussian(x: np.ndarray, center: float, width: float) -> np.ndarray: return np.exp(-((x - center) ** 2) / (2.0 * width**2)) +@pytest.fixture +def ref_dir(tmp_path, monkeypatch): + """Point the bundled-reference loader at a temporary directory. + + The loaders resolve files inside ``bundled_reference_dir()``; tests + write fixtures into ``tmp_path`` and pass an empty project sub-folder + so the resolved path is ``tmp_path / ``. + """ + monkeypatch.setattr(verify, 'bundled_reference_dir', lambda: tmp_path) + return tmp_path + + # ---------------------------------------------------------------------- # Reference-profile loaders # ---------------------------------------------------------------------- -def test_load_fullprof_profile_reconstructs_grid(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_reconstructs_grid(ref_dir): + sub = ref_dir / 'ref.sub' # Header: min increment max + comment, then flattened intensities. sub.write_text( ' 10.0 0.5 12.0 ! a comment\n 1.0 2.0 3.0\n 4.0 5.0\n', encoding='utf-8', ) - x, y = verify.load_fullprof_profile(str(sub)) + x, y = verify.load_fullprof_profile('', 'ref.sub') np.testing.assert_allclose(x, [10.0, 10.5, 11.0, 11.5, 12.0]) np.testing.assert_allclose(y, [1.0, 2.0, 3.0, 4.0, 5.0]) -def test_load_fullprof_profile_parses_fixed_width_header(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_parses_fixed_width_header(ref_dir): + sub = ref_dir / 'ref.sub' # Step and max run together in the fixed 10-character columns, as in # FullProf's '5.00000030004.1875'-style headers. sub.write_text( ' 10.0000 0.50000012.000000 ! comment\n 1.0 2.0 3.0\n 4.0 5.0\n', encoding='utf-8', ) - x, y = verify.load_fullprof_profile(str(sub)) + x, y = verify.load_fullprof_profile('', 'ref.sub') np.testing.assert_allclose(x, [10.0, 10.5, 11.0, 11.5, 12.0]) np.testing.assert_allclose(y, [1.0, 2.0, 3.0, 4.0, 5.0]) -def test_load_fullprof_profile_length_mismatch_raises(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_length_mismatch_raises(ref_dir): + sub = ref_dir / 'ref.sub' # Header maximum 12.0 implies five points (10.0..12.0 step 0.5) but # only three intensities follow, so the grid built from the body ends # at 11.0 — more than one step short of 12.0: a corrupt reference. @@ -53,42 +65,42 @@ def test_load_fullprof_profile_length_mismatch_raises(tmp_path): encoding='utf-8', ) with pytest.raises(ValueError, match='header maximum'): - verify.load_fullprof_profile(str(sub)) + verify.load_fullprof_profile('', 'ref.sub') -def test_load_fullprof_profile_empty_file_raises(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_empty_file_raises(ref_dir): + sub = ref_dir / 'ref.sub' sub.write_text('', encoding='utf-8') with pytest.raises(ValueError, match='expected a header line'): - verify.load_fullprof_profile(str(sub)) + verify.load_fullprof_profile('', 'ref.sub') -def test_load_fullprof_profile_header_only_raises(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_header_only_raises(ref_dir): + sub = ref_dir / 'ref.sub' # A header with no intensity lines following must surface a clear # error rather than a confusing grid-mismatch message. sub.write_text(' 10.0 0.5 12.0 ! a comment\n', encoding='utf-8') with pytest.raises(ValueError, match='no intensity values'): - verify.load_fullprof_profile(str(sub)) + verify.load_fullprof_profile('', 'ref.sub') -def test_load_fullprof_profile_tolerates_rounded_header_maximum(tmp_path): - sub = tmp_path / 'ref.sub' +def test_load_fullprof_profile_tolerates_rounded_header_maximum(ref_dir): + sub = ref_dir / 'ref.sub' # The header maximum is rounded a fraction of a step high (12.0004 vs # the true last point 12.0), which must not add a spurious point. sub.write_text( ' 10.0 0.5 12.0004 ! a comment\n 1.0 2.0 3.0 4.0 5.0\n', encoding='utf-8', ) - x, y = verify.load_fullprof_profile(str(sub)) + x, y = verify.load_fullprof_profile('', 'ref.sub') np.testing.assert_allclose(x, [10.0, 10.5, 11.0, 11.5, 12.0]) np.testing.assert_allclose(y, [1.0, 2.0, 3.0, 4.0, 5.0]) -def test_load_columned_profile_reads_two_columns(tmp_path): - dat = tmp_path / 'ref.dat' +def test_load_columned_profile_reads_two_columns(ref_dir): + dat = ref_dir / 'ref.dat' dat.write_text('! header line\n10.0 100.0\n10.5 200.0\n11.0 150.0\n', encoding='utf-8') - x, y = verify.load_columned_profile(str(dat), skip_rows=1, columns=(0, 1)) + x, y = verify.load_columned_profile('', 'ref.dat', skip_rows=1, columns=(0, 1)) np.testing.assert_allclose(x, [10.0, 10.5, 11.0]) np.testing.assert_allclose(y, [100.0, 200.0, 150.0]) @@ -107,8 +119,8 @@ def test_bundled_reference_dir_points_at_fullprof(): # ---------------------------------------------------------------------- -def test_load_fullprof_sc_f2calc_reads_table(tmp_path): - out = tmp_path / 'sc.out' +def test_load_fullprof_sc_f2calc_reads_table(ref_dir): + out = ref_dir / 'sc.out' # A header line carrying 'F2obs' and 'F2cal' starts the table; F2cal # is the seventh column. A short row (or non-numeric row) ends it, so # the trailing summary line must not be parsed as a reflection. @@ -121,7 +133,7 @@ def test_load_fullprof_sc_f2calc_reads_table(tmp_path): ' 9 9 9 0 1 1.0 2.0 0.0\n', encoding='utf-8', ) - f2calc = verify.load_fullprof_sc_f2calc(str(out)) + f2calc = verify.load_fullprof_sc_f2calc('', 'sc.out') assert f2calc == {(2, 0, 0): pytest.approx(173.6998), (4, 0, 0): pytest.approx(788.1127)} # The reflection after the terminator row must not be picked up. assert (9, 9, 9) not in f2calc diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_cwl.py index 0816f6e73..a0a1d07df 100644 --- a/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_cwl.py +++ b/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_cwl.py @@ -8,5 +8,19 @@ def test_cwl_instrument_parameters_settable(): instr = CwlPdInstrument() instr.setup_wavelength = 2.0 instr.calib_twotheta_offset = 0.1 + instr.calib_sample_displacement = 0.05 + instr.calib_sample_transparency = 0.09 assert instr.setup_wavelength.value == 2.0 assert instr.calib_twotheta_offset.value == 0.1 + assert instr.calib_sample_displacement.value == 0.05 + assert instr.calib_sample_transparency.value == 0.09 + + +def test_cwl_sample_corrections_default_to_zero_in_degrees(): + instr = CwlPdInstrument() + # SyCos/SySin corrections are off by default (no peak-position shift). + assert instr.calib_sample_displacement.value == 0.0 + assert instr.calib_sample_transparency.value == 0.0 + # Degrees, matching the FullProf SyCos/SySin convention. + assert instr.calib_sample_displacement.units == 'degrees' + assert instr.calib_sample_transparency.units == 'degrees' diff --git a/tests/unit/easydiffraction/display/plotters/test_plotly.py b/tests/unit/easydiffraction/display/plotters/test_plotly.py index fd34ad3c4..5a69f5670 100644 --- a/tests/unit/easydiffraction/display/plotters/test_plotly.py +++ b/tests/unit/easydiffraction/display/plotters/test_plotly.py @@ -248,6 +248,12 @@ def test_html_post_script_carries_theme_resize_and_legend_toggle(): assert 'const correlationColorscale = function (colors) {' in post_script assert 'const themeSync = meta.ed_plotly_theme_sync;' in post_script assert 'const applyAnnotationTheme = function (update, colors) {' in post_script + # The top-left metrics box must re-theme its background and border on a + # theme switch, not just its font colour (its baked light bgcolor would + # otherwise survive the dark switch). + assert "annotation.name === 'ed-metrics-box'" in post_script + assert "].bgcolor'] = colors.legend;" in post_script + assert "].bordercolor'] = colors.axisFrame;" in post_script assert 'const shapeIndexes = themeSync.axis_frame_shape_indexes;' in post_script assert 'if (themeSync.correlation_heatmap !== true) {' in post_script assert 'window.Plotly.restyle(' in post_script