diff --git a/docs/dev/adrs/accepted/type-neutral-adp-parameters.md b/docs/dev/adrs/accepted/type-neutral-adp-parameters.md index c4805122e..867be53aa 100644 --- a/docs/dev/adrs/accepted/type-neutral-adp-parameters.md +++ b/docs/dev/adrs/accepted/type-neutral-adp-parameters.md @@ -67,5 +67,21 @@ from `beta`. Implications specific to β: - **CIF.** `_atom_site_aniso.beta_11`…`beta_23` join the existing `B_ij`/`U_ij` tag lists; the writer's ADP-family grouping gains a `beta` family. +- **Minimizer write path bypasses validation.** Applying site-symmetry + constraints to the aniso tensor during a fit + (`AtomSites._apply_adp_symmetry_constraints(called_by_minimizer=True)`) + writes components through `Parameter._set_value_from_minimizer`, which + skips the diagonal `RangeValidator(ge=0, le=10)`. The minimizer + explores trial values that may transiently fall below zero, and the + symmetry-averaged write-back can too; validating it would abort the + refinement. The interactive path keeps full validation. Applies to + every aniso convention (Bani/Uani/beta). +- **cryspy (two β paths).** β reaches cryspy two ways: the refinement + loop writes stored β straight into `cryspy_beta` (β is cryspy's native + convention), while cryspy's CIF parser — which understands only U/B + aniso tags — is fed a transient `Uani` relabel + (`U_ij = β_ij/(2π²·a*_i·a*_j)`) during structure-CIF generation, then + β is restored. The round-trip is mathematically exact, so the net + behaviour is β-in/β-out. Plan: [`adp-beta-tensor.md`](../../plans/adp-beta-tensor.md). diff --git a/docs/dev/adrs/suggestions/in-house-calculation-engine.md b/docs/dev/adrs/suggestions/in-house-calculation-engine.md new file mode 100644 index 000000000..e12589f58 --- /dev/null +++ b/docs/dev/adrs/suggestions/in-house-calculation-engine.md @@ -0,0 +1,204 @@ +# ADR: In-House Diffraction Calculation Engine + +## Status + +Proposed. + +## Date + +2026-06-10 + +## Group + +Analysis and fitting. + +> This ADR follows [`AGENTS.md`](../../../../AGENTS.md). It proposes a +> new, optional calculation backend authored inside this repository, +> implementing the existing `CalculatorBase` contract. It deliberately +> does **not** propose replacing the external backends (`cryspy`, +> `crysfml`, `pdffit2`); see **Decision 1** and **Alternatives +> Considered**. + +## Context + +All diffraction pattern calculation in EasyDiffraction is delegated to +external engines: `cryspy` and `crysfml` for Bragg scattering, `pdffit2` +for total scattering. Each is wrapped behind the +[`CalculatorBase`](../../../../src/easydiffraction/analysis/calculators/base.py) +contract and selected through the switchable `experiment.calculator` +category (`CalculatorEnum` in `datablocks/experiment/item/enums.py`; the +`.type` setter swaps the engine via `CalculatorFactory.create()`). + +Relying solely on external engines has recurring costs that this project +keeps paying: + +1. **Upstream blocking.** New physics frequently waits on an unreleased + third-party change. Current example: the sample-displacement / + transparency (FullProf `SyCos`/`SySin`) corrections are wired on the + EasyDiffraction side but cannot be verified or shipped because they + depend on the unreleased `cryspy` PR #46 (open issue 131; the + verification page is in `ci_skip.txt`). +2. **Corrections with no clean home.** Sample absorption (Debye–Scherrer + `μR`, open issue 119) is a small, well-specified, angle-dependent + intensity factor. Investigation shows **both** `cryspy` and `crysfml` + return only a _finished, convolved profile_ to our layer — + `cryspy.calculate_pattern` returns `signal_plus + signal_minus` + (`analysis/calculators/cryspy.py:264-276`) and + `crysfml.calculate_pattern` returns `np.asarray(y)` + (`analysis/calculators/crysfml.py:169`). The EasyDiffraction layer + never receives per-reflection integrated intensities, so it can only + ever apply an _approximate_ point-wise correction; the exact + per-reflection form requires owning the convolution, i.e. owning an + engine. +3. **Divergence and opacity.** Cross-engine verification already records + places where `cryspy` and `crysfml` disagree with FullProf and each + other (open issues 130, 134). Debugging a black-box backend is harder + than debugging code we own. +4. **Reproducibility and packaging.** External engines pin native + builds, platform wheels, and version constraints. A pure-Python / + NumPy engine is always importable, archival, and trivially + reproducible. + +At the same time, the external engines represent person-years of +validated physics (full profile models, scattering tables, magnetic and +polarized neutron support, extinction, total scattering). Re-deriving +all of that in-house would be a multi-year effort with no near-term +payoff. + +The decisive enabling fact is that **the framework is already +engine-agnostic.** `CalculatorBase` is a five-member contract (`name`, +`engine_imported`, `calculate_structure_factors`, `calculate_pattern`, +optional `last_powder_refln_records`). A new engine registers with +`@CalculatorFactory.register`, declares a `CalculatorEnum` tag and its +`TypeInfo`/`Compatibility`/`CalculatorSupport`, and is imported in +`analysis/calculators/__init__.py`. Nothing in the fit loop, minimizers, +CIF I/O, or display needs to change. The cost of a new engine is +**entirely the physics inside `calculate_pattern`**, not its +integration. + +## Decision (proposed — direction, not yet locked) + +Build an **optional, in-repository calculation engine** that implements +`CalculatorBase`, grown **incrementally and verification-gated**, with a +deliberately bounded initial scope. + +1. **Own the core; keep the backends for the frontier.** The native + engine targets the common case — constant-wavelength and + time-of-flight **neutron powder Bragg** Rietveld — first. It is + **not** a replacement for `cryspy`/`crysfml`/`pdffit2`, which remain + first-class backends for everything the native engine does not yet + cover (magnetic, polarized, single-crystal extinction, total + scattering, advanced profiles). Two code paths coexisting is an + accepted, intended consequence, not a defect. + +2. **Implement the existing contract; change no framework code.** The + engine is a `CalculatorBase` subclass registered through + `CalculatorFactory`, a new `CalculatorEnum` member, and one import in + `analysis/calculators/__init__.py`, governed by the existing + [Factory Contracts](../accepted/factory-contracts.md), + [Factory Tag Naming](../accepted/factory-tag-naming.md), + [Enum-Backed Closed Value Sets](../accepted/enum-backed-closed-values.md), + and [Selector Families](../accepted/selector-families.md) (the + calculator is a _backend selector_) ADRs. Being pure Python/NumPy, it + is always `engine_imported = True` and therefore always available via + `CalculatorFactory._supported_map`. + +3. **Opt-in until it earns the default.** The native engine ships + opt-in. `CalculatorFactory._default_rules` keeps `cryspy` (Bragg) and + `pdffit` (total) as defaults. The engine becomes a candidate default + **only** for an experiment-type subset on which it matches the + reference codes within published tolerances (Decision 5). + +4. **MVP calculation loop.** The first slice computes, for CWL neutron + powder, one phase: `F(hkl) = Σ_j b_j · occ_j · exp(2πi h·r_j) · DW_j` + → `|F|²` → `× (Lorentz–polarization × multiplicity)` → place peaks at + the reflection `2θ_hkl` → convolve with a pseudo-Voigt → sum → add + the existing EasyDiffraction background. + `calculate_structure_factors` and `last_powder_refln_records` are + implemented so the reflection table and structure-factor path work + identically to the existing backends. + +5. **Every feature is verification-gated.** No native-engine feature is + "done" until a page under `docs/docs/verification/` compares it to + `cryspy`/`crysfml`/FullProf within explicit tolerances, per the + [Test Suite and Validation Strategy](../accepted/test-suite-and-validation.md). + The existing cross-engine harness is the regression net; the native + engine is added as another column. + +6. **The engine is the right home for owned corrections.** Corrections + currently blocked on or awkward in the backends — sample absorption + (`μR`, issue 119), the exact per-reflection `SyCos`/`SySin` (issue + 131), and basic preferred orientation — are implemented **inside** + the native engine with the physically exact per-reflection math, + since the engine owns the integrated intensities before convolution. + (A backend-agnostic _point-wise_ absorption approximation in the data + layer remains available for the external backends and is orthogonal + to this ADR.) + +## Consequences + +### Positive + +- New physics no longer waits on third-party releases. +- Corrections like absorption gain an exact, owned implementation rather + than a point-wise approximation. +- Engine disagreements become debuggable in our own code, against our + own verification harness. +- Pure-Python/NumPy: always importable, archival, reproducible, and a + strong teaching/onboarding surface. +- Zero framework churn — the engine slots into existing factory, + selector, fit, CIF, and display machinery. + +### Negative / cost + +- A second (eventually third) calculation code path to maintain + alongside the external backends, indefinitely. +- Matching reference codes to tight tolerance (e.g. profile models to + <1% of FullProf) is the genuine, large cost; peak-shape physics (TCH + pseudo-Voigt, FCJ asymmetry, TOF back-to-back exponentials) is where + the effort concentrates. +- Scattering data (neutron scattering lengths, X-ray form factors) must + be sourced — reused, vendored, or depended upon — a dependency + decision (Open Questions). +- A naive NumPy implementation will be slower than the optimized native + backends until profiled and vectorized; performance is its own work + stream. +- Risk of scope creep toward full parity; the bounded scope (Decision 1) + must be actively defended. + +## Alternatives Considered + +| # | Alternative | Verdict | +| --- | ------------------------------------------------------------------------- | ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | +| A | **Status quo** — depend entirely on `cryspy`/`crysfml`/`pdffit2`. | Rejected. Perpetuates upstream blocking (issue 131) and leaves corrections like absorption (issue 119) without an exact home. | +| B | **Fork or vendor an existing engine** (e.g. a `cryspy`/`crysfml` subset). | Rejected. Inherits the backend's complexity, build system, and licensing while still not being code we understand end to end. | +| C | **In-house engine targeting full parity** with the external backends. | Rejected. Multi-year effort; the long tail (magnetic, polarized, extinction, total scattering) has poor cost/benefit and is well served by the backends. | +| D | **In-house core + keep backends for the frontier** (this ADR). | **Chosen.** Owns the common 80% (neutron powder Rietveld), keeps backends for the rest, reuses all existing framework. | +| E | **Only point-wise corrections in the data layer**, no real engine. | Insufficient as a strategy. Solves the immediate absorption case approximately but does not generalize to structure factors or profiles, and does not remove upstream blocking. Complementary, not a substitute. | + +## Deferred Work / Open Questions + +1. **Scattering-data source.** Neutron scattering lengths and X-ray form + factors: reuse `cryspy`'s tables, vendor a small dataset, or add a + dependency (e.g. `periodictable`). This needs an explicit dependency + decision per [`AGENTS.md`](../../../../AGENTS.md) §Architecture + before any package is added. +2. **Engine tag / `CalculatorEnum` member name.** Candidates: + `EASYDIFFRACTION` / `'easydiffraction'`, `NATIVE` / `'native'`, + `EASY` / `'easy'`. To be fixed under + [Factory Tag Naming](../accepted/factory-tag-naming.md). +3. **Profile-model coverage order.** Which peak shapes to implement and + in what order (CWL pseudo-Voigt first; then TCH/FCJ; then TOF + Jorgensen / Jorgensen–Von Dreele). +4. **Default-promotion threshold.** The concrete tolerance and + experiment-type subset at which the native engine becomes a candidate + default (Decision 3). +5. **Performance strategy.** Pure NumPy first; whether/when to add an + accelerator (Numba, Cython) — itself a dependency decision. +6. **Explicitly out of initial scope.** Magnetic and polarized neutron + scattering, single-crystal extinction/twinning, and total scattering + (PDF) remain backend-only until separately revisited. +7. **Relationship to the point-wise absorption correction.** Whether to + ship the backend-agnostic point-wise `A(2θ)` correction (issue 119) + first as an independent change, and let the native engine later + supersede it with the exact per-reflection form. diff --git a/docs/dev/index.md b/docs/dev/index.md index 424140f2b..00e474425 100644 --- a/docs/dev/index.md +++ b/docs/dev/index.md @@ -7,15 +7,16 @@ remains isolated under `docs/docs`. ## Structure -| Path | Purpose | -| ---------------------------------------------------------- | ----------------------------------------------------------------------------------------------- | -| [`adrs/index.md`](adrs/index.md) | Architecture and decision navigation, grouped by topic. | -| [`issues/open.md`](issues/open.md) | Prioritized open development issues and design questions. | -| [`issues/closed.md`](issues/closed.md) | Closed development issues retained for history. | -| [`package-structure/short.md`](package-structure/short.md) | Generated compact package tree. | -| [`package-structure/full.md`](package-structure/full.md) | Generated package tree with top-level classes. | -| [`plans/`](plans/) | Implementation plans for larger migrations. | -| [`roadmap/ROADMAP.md`](roadmap/ROADMAP.md) | Development roadmap. This may later be copied into `docs/docs` during the published-docs build. | +| Path | Purpose | +| ---------------------------------------------------------------------- | ----------------------------------------------------------------------------------------------- | +| [`adrs/index.md`](adrs/index.md) | Architecture and decision navigation, grouped by topic. | +| [`issues/open.md`](issues/open.md) | Prioritized open development issues and design questions. | +| [`issues/closed.md`](issues/closed.md) | Closed development issues retained for history. | +| [`issues/recommended-priorities.md`](issues/recommended-priorities.md) | Curated, re-tiered work recommendation across issues, ADRs, and roadmap. | +| [`package-structure/short.md`](package-structure/short.md) | Generated compact package tree. | +| [`package-structure/full.md`](package-structure/full.md) | Generated package tree with top-level classes. | +| [`plans/`](plans/) | Implementation plans for larger migrations. | +| [`roadmap/ROADMAP.md`](roadmap/ROADMAP.md) | Development roadmap. This may later be copied into `docs/docs` during the published-docs build. | ## Rules diff --git a/docs/dev/issues/open.md b/docs/dev/issues/open.md index 15e473d7b..8477f9203 100644 --- a/docs/dev/issues/open.md +++ b/docs/dev/issues/open.md @@ -193,7 +193,7 @@ is needed. --- -## 15. 🟡 Decide Whether Inactive Fit-Mode Categories Stay Lenient +## 120. 🟡 Decide Whether Inactive Fit-Mode Categories Stay Lenient **Type:** API design @@ -210,7 +210,7 @@ on save. --- -## 16. 🟡 Clarify `joint_fit` Lifecycle Outside Execution +## 121. 🟡 Clarify `joint_fit` Lifecycle Outside Execution **Type:** Fragility @@ -224,7 +224,7 @@ or listen for experiment lifecycle changes and prune or warn earlier. --- -## 17. 🟡 Define `joint_fit.weight` Bounds +## 122. 🟡 Define `joint_fit.weight` Bounds **Type:** Data model @@ -239,7 +239,7 @@ an upper bound should exist. --- -## 18. 🟡 Define `sequential_fit_extract` Target Scope +## 123. 🟡 Define `sequential_fit_extract` Target Scope **Type:** Data model @@ -255,7 +255,7 @@ in an ADR and validation rules. --- -## 19. 🟡 Decide Sequential Extraction Failure Policy +## 124. 🟡 Decide Sequential Extraction Failure Policy **Type:** Runtime behaviour @@ -270,7 +270,7 @@ failure threshold. --- -## 20. 🟢 Decide Whether Sequential Extraction Should Be Cached +## 125. 🟢 Decide Whether Sequential Extraction Should Be Cached **Type:** Performance @@ -284,7 +284,7 @@ run is repeated or resumed. --- -## 21. 🟢 Decide How Mid-Run Sequential Failures Persist +## 126. 🟢 Decide How Mid-Run Sequential Failures Persist **Type:** Recovery design @@ -298,7 +298,7 @@ left untouched for manual recovery, or replaced on the next run. --- -## 22. 🟢 Decide Whether CLI Should Override Extract Rules +## 127. 🟢 Decide Whether CLI Should Override Extract Rules **Type:** CLI design @@ -313,7 +313,7 @@ an explicit CLI override syntax. --- -## 23. 🟢 Align `dir()` With Help Filtering +## 128. 🟢 Align `dir()` With Help Filtering **Type:** Discoverability @@ -327,7 +327,7 @@ an always-complete developer surface. --- -## 24. 🟢 Decide Whether `single_fit` Needs a Future Category +## 129. 🟢 Decide Whether `single_fit` Needs a Future Category **Type:** Scope planning @@ -487,7 +487,7 @@ mapping and the hardcoded defaults need verification. --- -## 116. 🟡 cryspy Diverges on TOF Jorgensen–Von Dreele Lorentzian +## 130. 🟡 cryspy Diverges on TOF Jorgensen–Von Dreele Lorentzian **Type:** Correctness @@ -515,7 +515,7 @@ begins. --- -## 117. 🟡 Add SyCos/SySin Systematic Peak-Position Corrections +## 131. 🟡 Add SyCos/SySin Systematic Peak-Position Corrections **Type:** Feature / Experiment model @@ -882,7 +882,7 @@ are also marked. --- -## 93. 🟢 Decide Future of `show_residual` in `plot_meas_vs_calc` +## 132. 🟢 Decide Future of `show_residual` in `plot_meas_vs_calc` **Type:** API cleanup @@ -1307,10 +1307,16 @@ TODO asks whether it should be `Structure` (singular). **Type:** Code quality -~22 bare `print()` calls exist in `src/` (not `console.print()`, not -commented out). All output should go through `log` or `console` so that -verbosity is controllable. Key offenders: `fitting.py`, `sequential.py`, -`ascii.py`, `base.py` (experiment), calculator modules, `singleton.py`. +A few bare `print()` calls remain in `src/` (not `console.print()`, not +commented out, excluding vendored code). All output should go through +`log` or `console` so that verbosity is controllable. Current offenders: + +- [ascii.py](src/easydiffraction/display/plotters/ascii.py#L211) +- [ascii.py](src/easydiffraction/display/plotters/ascii.py#L354) +- [display.py](src/easydiffraction/project/display.py#L687) + +Most earlier offenders are already resolved; the remaining calculator +import prints are commented out and tracked separately under issue 19. **Depends on:** nothing. @@ -1465,7 +1471,7 @@ calculators are installed. joint-fit weights, minimiser type, calculator assignments. Any missing fields means a loaded project silently differs from the saved one. -**Depends on:** related to issue 16. +**Depends on:** related to issue 121. --- @@ -2193,7 +2199,7 @@ deployment, and a user-side windowing-mode change may suffice. --- -## 119. 🟢 Rename `asym_empir_*` and Add the Physical FCJ Asymmetry Model +## 133. 🟢 Rename `asym_empir_*` and Add the Physical FCJ Asymmetry Model **Type:** Experiment model / Peak profile / API naming @@ -2235,104 +2241,186 @@ parameters (cryspy/crysfml) before the second item can be wired through. --- +## 134. 🟡 Investigate ed-crysfml TOF Jorgensen Profile Discrepancy + +**Type:** Correctness + +For time-of-flight powder data using the plain Jorgensen profile +(back-to-back exponentials ⊗ Gaussian, no Lorentzian), the `crysfml` +backend diverges from FullProf and `cryspy` after the scale is fitted: +the profile is ≈8.5% off with an integrated-area ratio ≈1.09 (corr +≈0.997), while `cryspy` matches FullProf. This localises the problem to +the crysfml translation of the Jorgensen TOF profile, and is +complementary to the `cryspy` Jorgensen–Von Dreele Lorentzian divergence +tracked in issue 130. + +**Visible on:** the Si TOF Jorgensen Verification page +(`pd-neut-tof_j_si`), currently skipped via +`docs/docs/verification/ci_skip.txt`. Re-enable the page (or tighten its +agreement check) once the crysfml profile is reconciled. + +**Depends on:** nothing. + +--- + +## 135. 🟡 More Intuitive ADP Creation API (type-aware kwargs) + +**Type:** API design + +Creating an atom currently requires setting `adp_type` and the +type-neutral `adp_iso`/`adp_11`… values separately (for example +`add(..., adp_type='Biso', adp_iso=0.5)`). For scientists this is less +discoverable than naming the displacement convention directly. Options +to explore: a richer creation surface with type-aware convenience +keywords (`b_iso=`/`u_iso=`/`beta=`) that set `adp_type` automatically, +and/or CIF-style auto-attachment of the sibling isotropic/anisotropic +values when `adp_type` is set. This revisits the accepted +[type-neutral-adp-parameters](docs/dev/adrs/accepted/type-neutral-adp-parameters.md) +ADR — which deliberately chose type-neutral storage to keep parameter +identity stable across switches — so it needs its own ADR + plan and is +independent of the β-tensor work that surfaced it. + +**Depends on:** the β-tensor ADP support +([adp-beta-tensor plan](docs/dev/plans/adp-beta-tensor.md)). + +--- + +## 136. 🟢 Draw ADP Ellipsoids for Beta-Tensor Atoms + +**Type:** Display / Visualization + +The 3D structure view +([builder.py](src/easydiffraction/display/structure/builder.py)) draws +anisotropic displacement ellipsoids only for the `Bani`/`Uani` ADP +types. Atoms stored as the dimensionless `beta` tensor currently fall +through to a plain sphere. Drawing their ellipsoids needs a β→U +conversion in the renderer (using the reciprocal cell), analogous to the +existing B→U step. The model-layer β↔U conversion already exists +(`AtomSite._convert_adp_values_beta`) and could be reused. + +**Depends on:** the β-tensor ADP support +([adp-beta-tensor plan](docs/dev/plans/adp-beta-tensor.md)). + +--- + ## Summary -| # | Issue | Severity | Type | -| --- | ------------------------------------------------- | -------- | ---------------------------- | -| 3 | Rebuild joint-fit weights | 🟡 Med | Fragility | -| 5 | `Analysis` as `DatablockItem` | 🟡 Med | Consistency | -| 8 | Explicit `create()` signatures | 🟡 Med | API safety | -| 9 | Future enum extensions | 🟢 Low | Design | -| 10 | Unify update orchestration | 🟢 Low | Maintainability | -| 11 | Document `_update` contract | 🟢 Low | Maintainability | -| 13 | Suppress redundant dirty-flag sets | 🟢 Low | Performance | -| 14 | Finer-grained change tracking | 🟢 Low | Performance | -| 15 | Validate joint-fit weights | 🟡 Med | Correctness | -| 17 | Use PDF-specific CIF names | 🟢 Low | Naming | -| 18 | Move CIF v2→v1 conversion out of calculator | 🟢 Low | Maintainability | -| 19 | Debug-mode logging for calculator imports | 🟢 Low | Diagnostics | -| 20 | Redirect/suppress CrysPy stderr | 🟢 Low | UX | -| 21 | Clarify CrysPy TOF background CIF tags | 🟡 Med | Correctness | -| 22 | Check SC instrument mapping in CrysPy | 🟢 Low | Correctness | -| 23 | Investigate PyCrysFML pattern length discrepancy | 🟢 Low | Correctness | -| 24 | Process defaults on experiment creation | 🟢 Low | Design | -| 25 | Refactor data `_update` methods | 🟡 Med | Maintainability | -| 26 | Clarify `dtype` usage in data arrays | 🟢 Low | Cleanup | -| 27 | Handle zero uncertainty in Bragg PD | 🟢 Low | Correctness | -| 28 | Clarify Bragg PD data collection description | 🟢 Low | Cleanup | -| 29 | Standardise CIF ID validator pattern | 🟡 Med | Consistency | -| 30 | Make `refinement_status` default an Enum | 🟢 Low | Design | -| 31 | Rename PD data point mixins | 🟢 Low | Naming | -| 32 | Move common methods to `DatablockCollection` | 🟡 Med | Maintainability | -| 33 | Make `_update_categories` abstract | 🟡 Med | Design | -| 34 | Auto-extract `PeakProfileTypeEnum` | 🟢 Low | Design | -| 35 | Rename `BeamModeEnum` members to CWL/TOF | 🟢 Low | Naming | -| 36 | Common `EnumBase` class | 🟢 Low | Design | -| 37 | Rename experiment `.type` property | 🟢 Low | Naming | -| 38 | Fix `@typechecked`/gemmi in factories | 🟡 Med | Bug | -| 39 | Improve `_update_priority` handling | 🟢 Low | Design | -| 40 | Reset `.user_constrained` to `False` | 🟢 Low | Feature | -| 41 | Check `_mark_dirty` in `_set_value` | 🟢 Low | Cleanup | -| 42 | MkDocs type unpacking in validation | 🟢 Low | Docs | -| 43 | Fix summary display inconsistencies | 🟢 Low | UX | -| 44 | Merge parameter record construction | 🟢 Low | Cleanup | -| 45 | Decide alias/constraint descriptor default | 🟢 Low | Design | -| 46 | Improve `JointFitItem` descriptions | 🟢 Low | Naming | -| 47 | Improve error handling in crystallography | 🟢 Low | Diagnostics | -| 48 | Fix CrysPy TOF instrument default | 🟢 Low | Bug workaround | -| 49 | Automate space group CIF name variants | 🟢 Low | Maintainability | -| 50 | Clarify `Cell._update` minimizer param | 🟢 Low | Cleanup | -| 52 | Rename line-segment `y` to `intensity` | 🟢 Low | Naming | -| 53 | Move `show()` to `CategoryCollection` | 🟢 Low | Maintainability | -| 54 | Add `point_id` to excluded regions | 🟢 Low | Completeness | -| 55 | Fix Jupyter scroll disabling for MkDocs | 🟢 Low | Docs / UX | -| 56 | Make ASCII plot width configurable | 🟢 Low | UX | -| 57 | Clean up CIF deserialisation helpers | 🟢 Low | Maintainability | -| 58 | Move `ProjectInfo` CIF methods to `serialize` | 🟢 Low | Maintainability | -| 59 | Add CIF name validation in parse | 🟢 Low | Robustness | -| 60 | Unify `mkdir` usage | 🟢 Low | Cleanup | -| 61 | Clarify logger default reaction mode | 🟢 Low | Design | -| 62 | Complete `render_table` → `TableRenderer` | 🟢 Low | Cleanup | -| 63 | Fix calculator `calculate_pattern` signature | 🟢 Low | Design | -| 64 | Check unused-if-loading-from-CIF code | 🟢 Low | Cleanup | -| 65 | Replace all bare `print()` with logging | 🟡 Med | Code quality | -| 66 | Error-handling strategy: `log.error` vs `raise` | 🟡 Med | Design | -| 67 | Custom validation for params and category types | 🟡 Med | Design | -| 68 | `@typechecked` on all public methods? | 🟢 Low | Design | -| 69 | Shorter public API names via `__init__` | 🟢 Low | API ergonomics | -| 70 | Standardise class member ordering + headers | 🟡 Med | Code style | -| 71 | `_update_priority` reference table | 🟢 Low | Documentation | -| 73 | Unify setter parameter naming | 🟢 Low | Code style | -| 74 | Sync property type hints + custom lint rules | 🟡 Med | Tooling | -| 75 | `show_supported_calculators()` on Analysis | 🟢 Low | API completeness | -| 79 | Verify analysis CIF serialisation completeness | 🟢 Low | Correctness | -| 80 | Resolve `Any` vs `object` annotation policy | 🟢 Low | Code style | -| 81 | Enforce docstrings on all public methods | 🟡 Med | Code quality | -| 82 | Document `param-docstring-fix` workflow | 🟢 Low | Documentation | -| 83 | Remove redundant parameter listing | 🟢 Low | Cleanup | -| 84 | Serialise `None` as `.` in CIF output | 🟡 Med | Correctness | -| 85 | Retain per-experiment fitted params for plotting | 🟡 Med | Correctness | -| 86 | Auto-resolve `plot_param` x-axis + add units | 🟢 Low | UX | -| 87 | Redesign tutorial grouping/categorisation | 🟢 Low | Documentation | -| 88 | Fix Dataset 26 description (47 not 57) | 🟢 Low | Data | -| 89 | Parallel independent fits for single mode | 🟡 Med | Performance | -| 95 | Re-enable DREAM multiprocessing in direct scripts | 🟡 Med | Performance / Script runtime | -| 90 | Show experiment number during sequential fitting | 🟢 Low | UX | -| 91 | Disable TODO checks in CodeFactor PRs | 🟢 Low | CI / Tooling | -| 92 | Make `save()` respect verbosity | 🟢 Low | UX | -| 93 | Eliminate flicker in live progress tables | 🟡 Med | UX | -| 105 | Remove orphaned fit-result reset helper | 🟢 Low | Cleanup | -| 106 | Document `FitResultBase.result_kind` default | 🟢 Low | Code readability | -| 107 | Validate CIF report vs IUCr dictionaries | 🟡 Med | Test coverage | -| 108 | Smarter automatic bond detection (near-neighbour) | 🟢 Low | UX / Visualization | -| 109 | Let more tables adapt to terminal width | 🟢 Low | UX / Display | -| 110 | Styled multi-line table cells in HTML backend | 🟢 Low | Display / Notebook parity | -| 111 | Test coverage for `list_tutorials` rendering | 🟢 Low | Test coverage | -| 112 | Suppress redundant row-index column in tables | 🟢 Low | Display / UX | -| 113 | Cross-repository validation harness (nightly) | 🟡 Med | Test infrastructure | -| 114 | External link checking in the docs gate | 🟢 Low | CI / Documentation | -| 115 | Expand cross-engine verification coverage | 🟢 Low | Test coverage | -| 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 | +| # | Issue | Severity | Type | +| --- | --------------------------------------------------- | -------- | ---------------------------- | +| 3 | Rebuild joint-fit weights | 🟡 Med | Fragility | +| 8 | Explicit `create()` signatures | 🟡 Med | API safety | +| 9 | Future enum extensions | 🟢 Low | Design | +| 10 | Unify update orchestration | 🟢 Low | Maintainability | +| 11 | Document `_update` contract | 🟢 Low | Maintainability | +| 13 | Suppress redundant dirty-flag sets | 🟢 Low | Performance | +| 14 | Finer-grained change tracking | 🟢 Low | Performance | +| 15 | Validate joint-fit weights | 🟡 Med | Correctness | +| 16 | Add serial pattern-generation benchmarks | 🟢 Low | Performance | +| 17 | Use PDF-specific CIF names | 🟢 Low | Naming | +| 18 | Move CIF v2→v1 conversion out of calculator | 🟢 Low | Maintainability | +| 19 | Debug-mode logging for calculator imports | 🟢 Low | Diagnostics | +| 20 | Redirect/suppress CrysPy stderr | 🟢 Low | UX | +| 21 | Clarify CrysPy TOF background CIF tags | 🟡 Med | Correctness | +| 22 | Check SC instrument mapping in CrysPy | 🟢 Low | Correctness | +| 23 | Investigate PyCrysFML pattern length discrepancy | 🟢 Low | Correctness | +| 24 | Process defaults on experiment creation | 🟢 Low | Design | +| 25 | Refactor data `_update` methods | 🟡 Med | Maintainability | +| 26 | Clarify `dtype` usage in data arrays | 🟢 Low | Cleanup | +| 27 | Handle zero uncertainty in Bragg PD | 🟢 Low | Correctness | +| 28 | Clarify Bragg PD data collection description | 🟢 Low | Cleanup | +| 29 | Standardise CIF ID validator pattern | 🟡 Med | Consistency | +| 30 | Make `refinement_status` default an Enum | 🟢 Low | Design | +| 31 | Rename PD data point mixins | 🟢 Low | Naming | +| 32 | Move common methods to `DatablockCollection` | 🟡 Med | Maintainability | +| 33 | Make `_update_categories` abstract | 🟡 Med | Design | +| 34 | Auto-extract `PeakProfileTypeEnum` | 🟢 Low | Design | +| 35 | Rename `BeamModeEnum` members to CWL/TOF | 🟢 Low | Naming | +| 36 | Common `EnumBase` class | 🟢 Low | Design | +| 37 | Rename experiment `.type` property | 🟢 Low | Naming | +| 38 | Fix `@typechecked`/gemmi in factories | 🟡 Med | Bug | +| 39 | Improve `_update_priority` handling | 🟢 Low | Design | +| 40 | Reset `.user_constrained` to `False` | 🟢 Low | Feature | +| 41 | Check `_mark_dirty` in `_set_value` | 🟢 Low | Cleanup | +| 42 | MkDocs type unpacking in validation | 🟢 Low | Docs | +| 43 | Fix summary display inconsistencies | 🟢 Low | UX | +| 44 | Merge parameter record construction | 🟢 Low | Cleanup | +| 45 | Decide alias/constraint descriptor default | 🟢 Low | Design | +| 46 | Improve `JointFitItem` descriptions | 🟢 Low | Naming | +| 47 | Improve error handling in crystallography | 🟢 Low | Diagnostics | +| 48 | Fix CrysPy TOF instrument default | 🟢 Low | Bug workaround | +| 49 | Automate space group CIF name variants | 🟢 Low | Maintainability | +| 50 | Clarify `Cell._update` minimizer param | 🟢 Low | Cleanup | +| 52 | Rename line-segment `y` to `intensity` | 🟢 Low | Naming | +| 53 | Move `show()` to `CategoryCollection` | 🟢 Low | Maintainability | +| 54 | Add `point_id` to excluded regions | 🟢 Low | Completeness | +| 55 | Fix Jupyter scroll disabling for MkDocs | 🟢 Low | Docs / UX | +| 56 | Make ASCII plot width configurable | 🟢 Low | UX | +| 57 | Clean up CIF deserialisation helpers | 🟢 Low | Maintainability | +| 58 | Move `ProjectInfo` CIF methods to `serialize` | 🟢 Low | Maintainability | +| 59 | Add CIF name validation in parse | 🟢 Low | Robustness | +| 60 | Unify `mkdir` usage | 🟢 Low | Cleanup | +| 61 | Clarify logger default reaction mode | 🟢 Low | Design | +| 62 | Complete `render_table` → `TableRenderer` | 🟢 Low | Cleanup | +| 63 | Fix calculator `calculate_pattern` signature | 🟢 Low | Design | +| 64 | Check unused-if-loading-from-CIF code | 🟢 Low | Cleanup | +| 65 | Replace all bare `print()` with logging | 🟡 Med | Code quality | +| 66 | Error-handling strategy: `log.error` vs `raise` | 🟡 Med | Design | +| 67 | Custom validation for params and category types | 🟡 Med | Design | +| 68 | `@typechecked` on all public methods? | 🟢 Low | Design | +| 69 | Shorter public API names via `__init__` | 🟢 Low | API ergonomics | +| 70 | Standardise class member ordering + headers | 🟡 Med | Code style | +| 71 | `_update_priority` reference table | 🟢 Low | Documentation | +| 73 | Unify setter parameter naming | 🟢 Low | Code style | +| 74 | Sync property type hints + custom lint rules | 🟡 Med | Tooling | +| 75 | `show_supported_calculators()` on Analysis | 🟢 Low | API completeness | +| 79 | Verify analysis CIF serialisation completeness | 🟢 Low | Correctness | +| 80 | Resolve `Any` vs `object` annotation policy | 🟢 Low | Code style | +| 81 | Enforce docstrings on all public methods | 🟡 Med | Code quality | +| 82 | Document `param-docstring-fix` workflow | 🟢 Low | Documentation | +| 83 | Remove redundant parameter listing | 🟢 Low | Cleanup | +| 84 | Serialise `None` as `.` in CIF output | 🟡 Med | Correctness | +| 85 | Retain per-experiment fitted params for plotting | 🟡 Med | Correctness | +| 86 | Auto-resolve `plot_param` x-axis + add units | 🟢 Low | UX | +| 87 | Redesign tutorial grouping/categorisation | 🟢 Low | Documentation | +| 88 | Fix Dataset 26 description (47 not 57) | 🟢 Low | Data | +| 89 | Parallel independent fits for single mode | 🟡 Med | Performance | +| 95 | Re-enable DREAM multiprocessing in direct scripts | 🟡 Med | Performance / Script runtime | +| 102 | Drop compute-and-ignore result_kind validation | 🟢 Low | Dead code / clarity | +| 104 | Tighten posterior_summary NaN behaviour | 🟢 Low | Robustness | +| 90 | Show experiment number during sequential fitting | 🟢 Low | UX | +| 91 | Disable TODO checks in CodeFactor PRs | 🟢 Low | CI / Tooling | +| 92 | Make `save()` respect verbosity | 🟢 Low | UX | +| 93 | Eliminate flicker in live progress tables | 🟡 Med | UX | +| 94 | Revisit powder refln phase labels and row ids | 🟢 Low | Naming / CIF UX | +| 105 | Remove orphaned fit-result reset helper | 🟢 Low | Cleanup | +| 106 | Document `FitResultBase.result_kind` default | 🟢 Low | Code readability | +| 107 | Validate CIF report vs IUCr dictionaries | 🟡 Med | Test coverage | +| 108 | Smarter automatic bond detection (near-neighbour) | 🟢 Low | UX / Visualization | +| 109 | Let more tables adapt to terminal width | 🟢 Low | UX / Display | +| 110 | Styled multi-line table cells in HTML backend | 🟢 Low | Display / Notebook parity | +| 111 | Test coverage for `list_tutorials` rendering | 🟢 Low | Test coverage | +| 112 | Suppress redundant row-index column in tables | 🟢 Low | Display / UX | +| 113 | Cross-repository validation harness (nightly) | 🟡 Med | Test infrastructure | +| 114 | External link checking in the docs gate | 🟢 Low | CI / Documentation | +| 115 | Expand cross-engine verification coverage | 🟢 Low | Test coverage | +| 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 | +| 120 | Decide if inactive fit-mode categories stay lenient | 🟡 Med | API design | +| 121 | Clarify joint_fit lifecycle outside execution | 🟡 Med | Fragility | +| 122 | Define joint_fit.weight bounds | 🟡 Med | Data model | +| 123 | Define sequential_fit_extract target scope | 🟡 Med | Data model | +| 124 | Decide sequential extraction failure policy | 🟡 Med | Runtime behaviour | +| 125 | Decide whether sequential extraction is cached | 🟢 Low | Performance | +| 126 | Decide how mid-run sequential failures persist | 🟢 Low | Recovery design | +| 127 | Decide whether CLI overrides extract rules | 🟢 Low | CLI design | +| 128 | Align dir() with help filtering | 🟢 Low | Discoverability | +| 129 | Decide whether single_fit needs a category | 🟢 Low | Scope planning | +| 130 | cryspy diverges on TOF JVD Lorentzian | 🟡 Med | Correctness | +| 131 | Add SyCos/SySin peak-position corrections | 🟡 Med | Feature / Experiment model | +| 132 | Decide future of show_residual in plots | 🟢 Low | API cleanup | +| 133 | Rename asym*empir*\* and add FCJ asymmetry | 🟢 Low | Experiment model / Naming | +| 134 | Investigate ed-crysfml TOF Jorgensen discrepancy | 🟡 Med | Correctness | +| 135 | More intuitive ADP creation API (type-aware kwargs) | 🟡 Med | API design | +| 136 | Draw ADP ellipsoids for beta-tensor atoms | 🟢 Low | Display / Visualization | diff --git a/docs/dev/issues/recommended-priorities.md b/docs/dev/issues/recommended-priorities.md new file mode 100644 index 000000000..a70b716de --- /dev/null +++ b/docs/dev/issues/recommended-priorities.md @@ -0,0 +1,126 @@ +# EasyDiffraction — Recommended Work (Prioritised Proposal) + +**Date:** 2026-06-10 + +A curated, re-tiered recommendation of what to work on next, produced +from a whole-project analysis (ADRs, plans, `issues/open.md`, +`issues/closed.md`, roadmap, calculator backends, and the CI-skipped +verification pages). + +This is a **priority view**, not a second tracker. [`open.md`](open.md) +remains the canonical issue list; the roadmap and ADRs remain +authoritative for features and decisions. Issue numbers below reference +`open.md` **after** the 2026-06-10 renumber that removed its duplicate +numbers. + +## Meta-finding: triage has drifted + +`open.md` currently labels **every** item 🟡 Medium or 🟢 Low — there +are **no 🔴 High** items — yet several genuine high-severity correctness +problems sit in the Medium tier or only in +`docs/docs/verification/ci_skip.txt`. The recommendation below re-tiers +by real impact (silent-wrong-results and crashes first). Consider +promoting the Tier 1 items to 🔴 in `open.md`. + +--- + +## Tier 1 — Correctness / wrong science (do first) + +1. **Joint-fit weight safety** — issues **3** (rebuild stale weights + when experiments change) + **15** (validate weights before residual + normalisation). Invalid or all-zero weights currently produce `nan` / + division-by-zero straight into the minimiser. Crash + silent + corruption; self-contained. +2. **Retain per-experiment fitted parameters for plotting** — issue + **85**. In `single` mode only the last experiment's results survive, + so earlier experiments plot incorrectly after fitting. +3. **TOF profile divergences** — issue **130** (cryspy TOF Jorgensen–Von + Dreele Lorentzian, ~22% off) + issue **134** (crysfml TOF Jorgensen + ~8.5% off). Both have CI-skipped verification pages. +4. **Sample absorption (Debye–Scherrer μR)** — issue **119**. Accounts + for the entire intensity residual on the LaB₆ verification page; + well-specified (Hewat formula). See the architecture note below. +5. **Serialise `None` as `.`/`?` in CIF** — issue **84**. Spec + correctness and round-trip fidelity. + +## Tier 2 — Tooling that prevents whole bug classes + +6. **Add a static type checker to the gate** — issue **116** + (mypy/pyright/ty). A real wrong-arity `TypeError` already shipped + because nothing catches it. High leverage; land as its own + baseline-cleanup effort. +7. **Explicit `create()` signatures on collections** — issue **8**. + Typos in `create(**kwargs)` are silently dropped today. +8. **Pin the error-handling strategy** — issues **66** + **61** + (`log.error` vs `raise`, and the logger default reaction mode). + +## Tier 3 — User-visible roadmap features + +9. **Plot Bragg peaks in the library** (roadmap 🗓`high`) and **basic + preferred-orientation model via CrysPy** (roadmap 🗓`high`). +10. **Finish the BUMPS minimizer** (roadmap 🚧). +11. **Physical FCJ asymmetry model + rename `asym_empir_*`** — issue + **133**. Unblocks further CI-skipped asymmetry pages. + +## Tier 4 — Maintainability / housekeeping + +- **Data `_update` refactor cluster** — issues **25** / **32** / **33** + (decompose `_update`, lift duplicated collection methods to the base, + make `_update_categories` abstract). +- **Bare `print()` → logging** — issue **65** (now only 3 real call + sites). + +--- + +## Pending design decisions (decide before/with implementation) + +Four suggestion ADRs are still **Proposed**, plus one drafted this +session: + +- **[`lazy-pattern-recalculation.md`](../adrs/suggestions/lazy-pattern-recalculation.md)** + — highest-value/highest-risk: a missed dirty-flag setter yields + silently stale refinement results. +- **[`cif-numeric-precision.md`](../adrs/suggestions/cif-numeric-precision.md)** + — s.u.-aware CIF serialization (file size + meaningful precision). +- **[`fit-output-files-and-data-exports.md`](../adrs/suggestions/fit-output-files-and-data-exports.md)**. +- **[`documentation-ci-build.md`](../adrs/suggestions/documentation-ci-build.md)**. +- **[`in-house-calculation-engine.md`](../adrs/suggestions/in-house-calculation-engine.md)** + — drafted 2026-06-10 (in review): own the core (neutron powder + Rietveld) in-repo, keep cryspy/crysfml/pdffit for the frontier. + +## Architecture note — absorption correction (issue 119) + +Both backends return only a finished, convolved profile to the +EasyDiffraction layer (`cryspy.calculate_pattern` → +`signal_plus + signal_minus`; `crysfml.calculate_pattern` → +`np.asarray(y)`), and neither exposes a CW absorption knob. So: + +- An **in-project point-wise** `A(2θ)` correction is feasible now — + multiply the summed structure profile by `A` in `bragg_pd.py` _before_ + adding the background (`_set_intensity_calc(calc + intensity_bkg)`), + reusing the per-phase scale-factor precedent. Backend-agnostic, ~small + change + a `μR` parameter (follows the `calib_sample_displacement` + SyCos precedent). +- The **physically-exact per-reflection** `A(θ_hkl)`-before-convolution + is **not** possible in our layer (both engines convolve internally); + it requires owning the engine — which is exactly the + in-house-calculation-engine ADR's motivation. + +## Ready-to-execute / status corrections + +- **β-tensor anisotropic ADP** — implementation is **in progress** as of + 2026-06-10. The plan + [`adp-beta-tensor.md`](../plans/adp-beta-tensor.md) has entered Phase + 1 (reciprocal-cell helper and `AdpTypeEnum.BETA` committed; commit + `678bd3c5` had earlier added only the ADR + plan). +- **Calculation without measured data** — shipped (#198). + +## Housekeeping completed 2026-06-10 + +For the record, these were done in the session that produced this +proposal: removed `open.md` duplicate issue numbers (15–24, 93, 116–117, +119 → reassigned 120–134) and reconciled its Summary table; refreshed +the stale issue **65** bare-`print()` metadata; added issue **134** for +the previously-untracked `pd-neut-tof_j_si` page; and marked the +SyCos/SySin LIB roadmap cell 🚧 (code landed in #197, blocked on the +unreleased cryspy PR #46). diff --git a/docs/dev/package-structure/full.md b/docs/dev/package-structure/full.md index 0c44567a5..fda9a0068 100644 --- a/docs/dev/package-structure/full.md +++ b/docs/dev/package-structure/full.md @@ -456,6 +456,7 @@ │ │ │ ├── 📁 atom_site_aniso │ │ │ │ ├── 📄 __init__.py │ │ │ │ ├── 📄 default.py +│ │ │ │ │ ├── 🏷️ class _AnisoAdpParameter │ │ │ │ │ ├── 🏷️ class AtomSiteAniso │ │ │ │ │ └── 🏷️ class AtomSiteAnisoCollection │ │ │ │ └── 📄 factory.py diff --git a/docs/dev/plans/adp-beta-tensor.md b/docs/dev/plans/adp-beta-tensor.md index 903da351e..da2f9b8a8 100644 --- a/docs/dev/plans/adp-beta-tensor.md +++ b/docs/dev/plans/adp-beta-tensor.md @@ -8,9 +8,9 @@ deliberate exceptions to those instructions are taken by this plan. See [Implementation steps (Phase 1)](#implementation-steps-phase-1) for the per-step checklist. High-level: -- [ ] Phase 1 — Implementation (code + docs + ADR) -- [ ] Phase 1 review gate -- [ ] Phase 2 — Verification (tests + `pixi` gate) +- [x] Phase 1 — Implementation (code + docs + ADR) +- [x] Phase 1 review gate +- [x] Phase 2 — Verification (tests + `pixi` gate) ## ADR @@ -59,9 +59,12 @@ convention, used by FullProf, SHELX-era data, and cryspy internally — is transform. - The aniso `adp_ij` parameters declare `units='angstrom_squared'` and display `Ų`; β components are dimensionless. -- The aniso `RangeValidator(ge=0.0, le=10.0)` forbids negatives — wrong - for off-diagonal components of _any_ convention, and β values are - small (~1e-3) and routinely negative off-diagonal. +- The aniso **off-diagonal** validators (`adp_12`/`adp_13`/`adp_23`) + already use an unrestricted `RangeValidator()` (negatives allowed); + only the **diagonal** components (`adp_11`/`adp_22`/`adp_33`) carry + `RangeValidator(ge=0.0, le=10.0)`. β diagonals are ~1e-3 (well within + `[0, 10]`) and β off-diagonals (small, routinely negative) are already + accepted, so **no validator change is needed** for β (resolved Q4). - `io/cif/iucr_writer.py::_adp_family()` returns `'B'` or `'U'` from the first letter of `adp_type`; `'beta'` starts with `'b'` and would be mis-classified as `'B'`. The writer is otherwise already @@ -88,9 +91,13 @@ Conversion math (reciprocal lengths `a* b* c*`): β_23 = 2π²·b*·c*·U_23 U_23 = β_23 / (2π²·b*·c*) ``` -with `B = 8π²U`. easydiffraction has **no reciprocal-cell helper** today -(the `cell` category stores only direct `a b c α β γ`), so one must be -added. +with `B = 8π²U`. A reciprocal-length computation already exists +**privately** in `display/structure/builder.py` (`_reciprocal_lengths`, +used for ADP-ellipsoid rendering), but it is not reusable from the model +layer where the type-switch conversion runs. This work adds a shared +`crystallography.reciprocal_cell_lengths` (the model-layer source of +truth) and routes the existing builder helper through it (consolidation, +step P1.9), rather than leaving two copies of the same math. ## Decisions @@ -112,14 +119,21 @@ added. 3. **Cell-dependent conversion via a new easydiffraction geometry helper.** Add a reciprocal-length helper (`a* b* c*` from - `a b c α β γ`) under `src/easydiffraction/utils/` (or `core/` if it - must stay domain-free — it is pure geometry, so `core/` is - acceptable). β↔U/B conversion routes through the parent structure's - `cell`; when no parent cell is reachable (atom constructed in - isolation) the type switch raises a clear error rather than silently - producing wrong numbers — this is a boundary-input edge case per - §Project Context. Do **not** depend on cryspy's reciprocal helper for - the ed-side conversion. + `a b c α β γ`) to + `src/easydiffraction/crystallography/crystallography.py` — the + existing crystallographic-math module (Wyckoff positions, space-group + symmetry constraints), which already hosts this kind of domain + geometry. (`core/` is the wrong home: it must stay domain-free; + `crystallography/` is the established place for crystallographic + math.) β↔U/B conversion routes through the parent structure's `cell`; + when no parent cell is reachable (atom constructed in isolation) the + type switch raises a clear error rather than silently producing wrong + numbers — this is a boundary-input edge case per §Project Context. Do + **not** depend on cryspy's reciprocal helper for the ed-side + conversion, so the model-layer type switch stays independent of any + calculator backend. The same shared helper replaces the duplicate + private `_reciprocal_lengths` in `display/structure/builder.py` (step + P1.9). 4. **Type-aware display units for aniso components.** When the owning `adp_type` is `beta`, the `adp_ij` display shows no `Ų` unit (β is @@ -127,29 +141,90 @@ added. lookup on `adp_type`, not by mutating the Parameter's stored unit metadata (which stays a single declared unit per the value model). -5. **Relax the aniso off-diagonal validator.** `adp_12`/`adp_13`/ - `adp_23` change from `RangeValidator(ge=0.0, le=10.0)` to allow - negatives (symmetric bound, e.g. `ge=-10.0, le=10.0`). This also - fixes a pre-existing correctness gap for Uani/Bani off-diagonals. - Diagonal components stay `ge=0.0`. β magnitudes are ≪1 but the - existing `le` is kept generous rather than introducing a - type-dependent numeric range (flagged: this loosens an existing - validator — highlighted for review, not a silent change). - -6. **CIF tags.** Register `_atom_site_aniso.beta_11`…`beta_23` on the +5. **CIF tags.** Register `_atom_site_aniso.beta_11`…`beta_23` on the aniso `adp_ij` `CifHandler` name lists (alongside the existing `B_ij`/`U_ij`). Extend `_adp_family()` to return `'beta'` for `adp_type == 'beta'` (check the full value, not the first letter), so the writer emits a `beta` loop and groups β atoms separately. On read, a CIF carrying `_atom_site_aniso.beta_*` sets - `adp_type = 'beta'` and stores the β values verbatim. - -7. **cryspy backend.** In `_update_aniso_beta`, add a `BETA` branch that - writes the stored β straight into `cryspy_beta` (no U→β transform), - and include `BETA` in the `aniso_types` set in `_set_atom_adps` so - `b_iso` is zeroed for β atoms too. Confirm cryspy's β convention - matches the CIF/SHELX `β_ij = 2π²·U_ij·a*_i·a*_j` (Open questions Q2; - the existing `calc_beta_by_u` usage strongly implies it does). + `adp_type = 'beta'` and stores the β values verbatim. **Both** CIF + writers need the `beta` family: the report writer + (`iucr_writer.py::_adp_family`, step P1.7) **and** the project + serializer (`io/cif/serialize.py` — new `_ADP_FAMILY_BETA`, a `beta` + branch in `_adp_family_from_type`, and a `beta` entry in the + `_group_items_by_adp_family` grouping dict, step P1.8). The + serializer is what makes project save/load round-trip β; without it β + atoms would silently serialize as a B loop. + +6. **cryspy backend (two β paths).** cryspy receives β via **two** + complementary routes, both implemented: + - **Dict passthrough (refinement steps).** In `_update_aniso_beta`, + the `BETA` branch writes the stored β straight into `cryspy_beta` + (no U→β transform); `BETA` is in the `aniso_types` set so `b_iso` + is zeroed for β atoms. This drives every refinement step. cryspy's + β convention matches CIF/SHELX `β_ij = 2π²·U_ij·a*_i·a*_j` (the + `calc_beta_by_u` path; resolved Q2). + - **CIF-build relabel (initial parse).** cryspy's CIF parser and + `apply_space_group_constraint` only understand U/B aniso tags, so + during structure-CIF generation + `_temporarily_convert_to_u_notation` + /`_stash_beta_atom_as_u`/`_beta_reciprocal_pairs` transiently + relabel a β atom as `Uani` with `U_ij = β_ij/(2π²·a*_i·a*_j)`, then + restore β. cryspy re-derives the identical `atom_beta` via the + exact inverse, so the net behaviour is preserved. (Added in Phase 2 + to fix a `u_11`-not-defined parse failure that only the full CIF + round-trip exposed; ed's `reciprocal_cell_lengths` must stay + consistent with cryspy's + `calc_reciprocal_by_unit_cell_parameters`.) + +7. **Symmetry-constraint write path bypasses validation during a fit.** + `AtomSites._apply_adp_symmetry_constraints` takes a + `called_by_minimizer` flag (mirroring the coordinate-constraint + pass). When the minimizer is driving the refinement it writes the + symmetry-averaged tensor components back through + `Parameter._set_value_from_minimizer` (raw, no validation) rather + than the `param.value` setter. This matters for β/U/B anisotropic + atoms on special positions: the minimizer explores trial values that + may be transiently below the diagonal `RangeValidator(ge=0, le=10)` + lower bound, and the averaged write-back can land out of range; the + validating setter would raise mid-fit and abort the refinement. The + interactive (non-minimizer) path keeps full validation. Covered by + `TestAdpSymmetryConstraintMinimizerBypass`. (Landed on the branch via + `1e3db602`; recorded here so the bypass is documented and tested.) + +> **Dropped (was decision 5): off-diagonal validator relaxation.** +> Verification against current code shows the aniso off-diagonal +> validators are already unrestricted `RangeValidator()`; only the +> diagonals carry `RangeValidator(ge=0.0, le=10.0)`, and β values sit +> within those bounds. No validator change is needed, so the earlier +> planned relaxation is removed from scope (resolved Q4). + +## Additional in-scope changes (recorded during implementation) + +Two user-requested changes landed on this branch beyond the original +plan steps. They are in scope but were not in the initial checklist, so +they are recorded here for an accurate Phase 2 scope. + +1. **Inline `create(adp_type='beta')` ergonomics.** Creating an atom + with an anisotropic `adp_type` and no attached parent previously + raised because the cell-dependent conversion has no reachable cell. + The `adp_type` setter now defers the conversion when the atom is + detached, and `AtomSites.add` materialises the aniso row, so + `structure.atom_sites.create(..., adp_type='beta')` yields a β atom + with zero-filled components ready for assignment. The three + single-crystal verification examples were switched to this inline + form (`18582ead`/`01446213`; examples `c5f08431`). Lightly touches + the area issue #135 / Q5 deferred — see Open questions. +2. **Jupyter dark mode + shared figure loader (`f76ea254`).** The + live-notebook loader (`ed-figures.js`) could not detect JupyterLab's + theme and only re-coloured annotation fonts, so the reflection- + comparison plot's metrics box kept its baked light-grey background in + dark mode. The loader now detects the JupyterLab (and baked) theme + and re-themes the metrics box background/border, and it is made the + single source of figure theme-sync, resize, and legend behaviour: the + standalone/report HTML path delegates to `window.edFigures` instead + of carrying duplicated inline post-scripts. Unrelated to the β tensor + but bundled here at the user's request; fully verified in Phase 2. ## Open questions @@ -157,18 +232,40 @@ added. 2026-06-10). β is a persisted `adp_type` holding β values directly in `adp_11`…`adp_23`; the I/O-only-normalise-to-`Uani` alternative is rejected. Decision 1 stands. -- **Q2 (cryspy β convention).** Confirm cryspy's `atom_beta` uses the - same `β_ij = 2π²·U_ij·a*_i·a*_j` convention as CIF/SHELX so native β - can pass through unscaled. Verify against `calc_beta_by_u` before - wiring the passthrough (step P1.6). +- **Q2 (cryspy β convention). RESOLVED — convention matches** (confirmed + 2026-06-10 by code read). cryspy's `_update_aniso_beta` already + documents `β_ij = 2π²·U_ij·a*_i·a*_j` and routes B/U through cryspy's + `calc_beta_by_u` with reciprocal lengths from + `calc_reciprocal_by_unit_cell_parameters`. Native β can pass through + unscaled (decision 6, step P1.6). - **Q3 (crysfml scope). RESOLVED — out of scope** (confirmed 2026-06-10). β works on cryspy only this PR; crysfml's missing anisotropic-tensor wiring is a pre-existing gap tracked separately, not addressed here and not given a stop-gap. -- **Q4 (validator loosening).** Is relaxing the off-diagonal validator - to allow negatives acceptable in this PR (decision 5), or should it be - split into its own change? It is a real correctness fix but touches - existing Uani/Bani behaviour. +- **Q4 (validator loosening). RESOLVED — no change needed** (confirmed + 2026-06-10 by code read). The aniso off-diagonal validators are + already unrestricted `RangeValidator()`; only diagonals carry + `RangeValidator(ge=0.0, le=10.0)`, and β values sit within those + bounds. The earlier planned relaxation (former decision 5) is dropped + from scope. +- **Q5 (creation-API UX). RESOLVED — separate ADR + plan** (confirmed + 2026-06-10). A richer atom-creation API (e.g. `b_iso=`/`u_iso=`/ + `beta=` convenience kwargs that set `adp_type` automatically, or + CIF-style auto-attach of the sibling iso/aniso values) would improve + discoverability but **revisits the accepted type-neutral ADP ADR** and + is independent of the β math. It is **out of scope** for this PR; + tracked as a follow-up issue in `docs/dev/issues/open.md` and to be + designed in its own ADR + plan. This β work stays strictly inside the + type-neutral model (β is a fourth `adp_type`). +- **Q6 (β ADP-ellipsoid display). RESOLVED — deferred** (confirmed + 2026-06-10). Implementation found that `display/structure/builder.py` + draws ADP ellipsoids only for `Bani`/`Uani` and carries its own + reciprocal-length math. Drawing β ellipsoids would need a β→U + conversion in the renderer. That is **out of scope**: β atoms render + as spheres for now (no crash, no wrong ellipsoid), tracked as a + follow-up issue in `docs/dev/issues/open.md` (step P1.9). The + duplicate `_reciprocal_lengths` helper is still consolidated onto the + shared helper (step P1.9); only the ellipsoid math is deferred. ## Concrete files likely to change @@ -181,24 +278,35 @@ Source: — `_convert_adp_values` β branches; cell access for the transform; iso↔β seeding/collapse hooks. - `src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py` - — `_atom_site_aniso.beta_*` CIF names; off-diagonal validator; - type-aware display units. -- `src/easydiffraction/core/` or `src/easydiffraction/utils/` — new - reciprocal-cell length helper (pure geometry). + — `_atom_site_aniso.beta_*` CIF names; type-aware display units (no + validator change — off-diagonals already accept negatives). +- `src/easydiffraction/crystallography/crystallography.py` — new + reciprocal-cell length helper (`a* b* c*` from `a b c α β γ`; pure + geometry, sits with the existing crystallographic math). - `src/easydiffraction/datablocks/structure/item/base.py` — only if the cell back-reference for conversion needs wiring through the structure. - `src/easydiffraction/io/cif/iucr_writer.py` — `_adp_family()` β case; confirm `_atom_site_aniso_tags('beta')` and the section header read correctly. +- `src/easydiffraction/io/cif/serialize.py` — `beta` ADP family for + project CIF round-trip (`_ADP_FAMILY_BETA`, `_adp_family_from_type`, + `_group_items_by_adp_family`). +- `src/easydiffraction/display/structure/builder.py` — route the private + `_reciprocal_lengths` through + `crystallography.reciprocal_cell_lengths` (consolidation); β atoms + render as spheres (ellipsoid display deferred, Q6). - `src/easydiffraction/analysis/calculators/cryspy.py` — `_update_aniso_beta` β passthrough; `aniso_types` includes `BETA`. +- `src/easydiffraction/datablocks/structure/item/base.py` and the + `atom_sites`/`atom_site_aniso` categories — extend the `{Bani, Uani}` + "is-anisotropic" membership sets to include `beta` (step P1.3). Docs / ADR: - `docs/dev/adrs/accepted/type-neutral-adp-parameters.md` — Extension section (step P1.1). -- `docs/dev/issues/open.md` — close/relate any ADP item if applicable; - otherwise no change. +- `docs/dev/issues/open.md` — add a follow-up row for the ADP + creation-API UX (resolved Q5; step P1.1). Tests (Phase 2): @@ -208,45 +316,79 @@ Tests (Phase 2): - `tests/unit/easydiffraction/analysis/calculators/test_cryspy.py` - `tests/unit/easydiffraction/io/cif/test_iucr_writer.py`, `test_serialize.py` -- new unit test for the reciprocal-cell helper. +- reciprocal-cell helper tests in + `tests/unit/easydiffraction/crystallography/test_crystallography.py`. +- `tests/unit/easydiffraction/display/structure/test_builder.py` — the + reciprocal-helper consolidation regression. ## Implementation steps (Phase 1) Each step is one atomic commit. Stage only the files the step touches (explicit paths). Commit locally before starting the next step. -- [ ] **P1.1 — Extend the ADP ADR.** Add an _Extension_ section to - `type-neutral-adp-parameters.md` recording the β decision - (decisions 1–6 above): first-class `beta` type, cell-dependent - conversion, dimensionless-units handling, validator relaxation, - and the new CIF tags. Keep the original Decision/Consequences - intact. Commit: `Extend type-neutral ADP ADR with beta tensor` -- [ ] **P1.2 — Reciprocal-cell helper.** Add a pure-geometry helper - returning `(a*, b*, c*)` from `(a, b, c, α, β, γ)`. No domain - imports. Commit: `Add reciprocal-cell length helper` -- [ ] **P1.3 — `AdpTypeEnum.BETA`.** Add the member and its - `description()`. Update any exhaustive membership sets that must - now include it (search `git grep -n "AdpTypeEnum\."`). Commit: +- [x] **P1.1 — ADP ADR extension + follow-up note.** Ensure the + _Extension_ section in `type-neutral-adp-parameters.md` records + the β decision (decisions 1–6 above): first-class `beta` type, + cell-dependent conversion, dimensionless-units display handling, + and the new CIF tags. Verify it states that off-diagonal negatives + are _already_ permitted (a statement of existing behaviour), not a + newly introduced relaxation. Also add the ADP creation-API UX + follow-up row to `docs/dev/issues/open.md` (resolved Q5). Keep the + original Decision/Consequences intact. Stage the ADR and + `open.md`. Commit: `Extend type-neutral ADP ADR with beta tensor` +- [x] **P1.2 — Reciprocal-cell helper.** Add a pure-geometry helper + returning `(a*, b*, c*)` from `(a, b, c, α, β, γ)` to + `crystallography/crystallography.py` (the crystallographic-math + module). Commit: `Add reciprocal-cell length helper` +- [x] **P1.3 — `AdpTypeEnum.BETA`.** Add the member and its + `description()`. Extend the "is-anisotropic" `{Bani, Uani}` + membership sets to include `beta` so β atoms get an aniso row and + are treated as anisotropic: `item/base.py` (aniso-row sync), + `atom_sites/default.py` (symmetry-constrained flag and + collapse-from-aniso), and `atom_site_aniso/default.py` (iso-only + check). **Leave the B-vs-U sets** (`{Biso, Bani}` / + `{Uiso, Uani}`) unchanged — β is neither B nor U. **Leave + `display/structure/builder.py`'s display-shape sets unchanged** so + β atoms fall through to the sphere branch (ellipsoids deferred, + Q6). The cryspy `aniso_types` set is handled in P1.6. Search + `git grep -n "AdpTypeEnum\."`. Commit: `Add beta member to AdpTypeEnum` -- [ ] **P1.4 — aniso category: validator, CIF names, display units.** - Relax off-diagonal validator (decision 5); add +- [x] **P1.4 — aniso category: CIF names + display units.** Add `_atom_site_aniso.beta_*` to the `adp_ij` CIF handlers (decision - 6); type-aware display units (decision 4). Commit: + 5); type-aware display units that suppress `Ų` when + `adp_type == 'beta'` (decision 4). No validator change — the + off-diagonals already accept negatives. Commit: `Support beta tensor in atom_site_aniso category` -- [ ] **P1.5 — type-switch conversion.** Extend `_convert_adp_values` +- [x] **P1.5 — type-switch conversion.** Extend `_convert_adp_values` with β↔U/B branches using the reciprocal-cell helper and the parent `cell`; raise a clear error when no cell is reachable; wire iso↔β seeding/collapse. Commit: `Convert ADP values to and from the beta tensor` -- [ ] **P1.6 — cryspy passthrough.** Add the `BETA` branch in - `_update_aniso_beta` (store β directly) and include `BETA` in - `aniso_types`. Confirm Q2 before committing. Commit: +- [x] **P1.6 — cryspy passthrough.** Add the `BETA` branch in + `_update_aniso_beta` (store β directly, no U→β transform) and + include `BETA` in `aniso_types`. cryspy convention already + confirmed (resolved Q2). Commit: `Pass beta tensor straight through to cryspy` -- [ ] **P1.7 — CIF writer family.** Extend `_adp_family()` to return - `'beta'`; verify the aniso loop tags and section header for the β - family. Confirm round-trip read→write. Commit: +- [x] **P1.7 — CIF report writer family.** In `io/cif/iucr_writer.py`, + extend `_adp_family()` to return `'beta'` for `adp_type == 'beta'` + (full-value check, not first letter); verify the aniso loop tags + and section header for the β family. Commit: `Emit beta tensor in the atom_site_aniso CIF loop` -- [ ] **P1.8 — Phase 1 review gate.** No-code step. Mark complete, +- [x] **P1.8 — Project CIF serializer family.** In `io/cif/serialize.py` + add `_ADP_FAMILY_BETA`, return it from `_adp_family_from_type()` + for `adp_type == 'beta'`, and add a `beta` group to + `_group_items_by_adp_family()`. This is what makes project + save/load round-trip β. Commit: + `Round-trip beta tensor through the project CIF serializer` +- [x] **P1.9 — Consolidate reciprocal helper; defer β ellipsoids.** + Refactor `display/structure/builder.py::_reciprocal_lengths` to + call `crystallography.reciprocal_cell_lengths` (remove the + duplicate math; keep the `np.ndarray` return shape its callers + expect). β atoms keep rendering as spheres; add a follow-up issue + to `docs/dev/issues/open.md` for β→U ADP-ellipsoid display + (resolved Q6). Commit: + `Reuse shared reciprocal helper in structure builder` +- [x] **P1.10 — Phase 1 review gate.** No-code step. Mark complete, commit the checklist update alone. Commit: `Reach Phase 1 review gate` @@ -274,11 +416,31 @@ Test coverage to add: - type switches: `Uani↔beta`, `Bani↔beta`, `Uiso→beta`, `beta→Biso`, with parameter-object identity preserved (per the ADR) and a clear error when no parent cell is present. -- negative off-diagonal accepted; diagonal still rejects negatives. +- regression guard: negative off-diagonal accepted (already-existing + behaviour that β relies on); diagonal still rejects negatives. - CIF round-trip: read a `_atom_site_aniso.beta_*` loop → - `adp_type == 'beta'` → write emits the β loop unchanged. + `adp_type == 'beta'` → write emits the β loop unchanged (both + `iucr_writer` and the project `serialize` paths). +- project save/load round-trip: a β atom saved via `serialize.py` and + reloaded keeps `adp_type == 'beta'` and its β values (verifies the new + serializer `beta` family). +- builder helper consolidation: `display/structure/builder.py` + reciprocal lengths match the pre-refactor values for a known cell + (regression guard around the P1.9 change). - cryspy: β atom zeroes `b_iso` and populates `atom_beta` with the stored values. +- equivalent-iso (F1 regression): after a `Uani → beta` **and** a + `Bani → beta` switch, `adp_iso_as_b` and the serialized + `_atom_site.B_iso_or_equiv` column give the correct `B_eq` computed + from the β tensor (not a stale or double-scaled value); `_adp_iso` + collapses to a real `U_eq` after an update. +- report units (F2 regression): `report.data_context._descriptor_units` + returns unchanged units for representative **non-β** parameters — one + with a `display_handler`, one relying on the `_units` fallback — + across `latex`/`html`/`gui` contexts. +- report β tags (F4): the `iucr_writer` β round-trip emits + `_atom_site_aniso.beta_11`…`beta_23` (not a B/U-defaulted tag) under + an `Anisotropic ADP (beta)` section header. ## Suggested Pull Request @@ -292,4 +454,9 @@ report anisotropic displacements as β values without hand-converting them, switch an atom between β, U, and B with the values converted automatically using the unit cell, and export β tensors back to CIF. Off-diagonal displacement components may now be negative, as the physics -requires. +requires. You can also set `adp_type='beta'` directly when creating an +atom and fill in the components afterwards. + +This PR also fixes the interactive plots: figures now respect +JupyterLab's dark theme, so the comparison plot's metrics box no longer +stays light-grey in dark mode. diff --git a/docs/dev/roadmap/ROADMAP.md b/docs/dev/roadmap/ROADMAP.md index d9cddd36a..74166fcce 100644 --- a/docs/dev/roadmap/ROADMAP.md +++ b/docs/dev/roadmap/ROADMAP.md @@ -135,7 +135,7 @@ Legend: | Wavelength | ✅ | ✅ | | Second wavelength | 🗓 | 🗓 | | 2θ offset | ✅ | ✅ | -| Sample displacement correction (FullProf _SyCos, SySin_) | 🗓 | 🗓 | +| Sample displacement correction (FullProf _SyCos, SySin_) | 🚧 | 🗓 | ### Instrument — Time-of-Flight diff --git a/docs/docs/verification/ci_skip.txt b/docs/docs/verification/ci_skip.txt index 5bc4c2aa7..e64d34537 100644 --- a/docs/docs/verification/ci_skip.txt +++ b/docs/docs/verification/ci_skip.txt @@ -19,3 +19,4 @@ pd-neut-cwl_tch-fcj-noabs_lab6 # FCJ asymmetry (S_L/D_L) not implemented in cry pd-neut-cwl_tch-fcj_lab6 # unmodelled sample absorption (muR=0.7, HEWAT) + FCJ asymmetry; see issues/open.md pd-neut-tof_j_si # ed-crysfml TOF Jorgensen profile ~8.5% off after fitting scale (area ratio 1.09, corr 0.997); cryspy matches FullProf pd-neut-tof_jvd_si # cryspy TOF Lorentzian discrepancy; see issues/open.md +sg-neut-cwl_ext-iso_tbti # Different asymmetry types in cryspy vs FullProf \ No newline at end of file diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.int b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.int new file mode 100644 index 000000000..73aa7aefe --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.int @@ -0,0 +1,223 @@ +Single crystal data of Tb2Ti2O7 +(3i4,2f12.4,i4) + 0.7930 0 0 + 1 1 1 194.5677 2.3253 1 + 2 2 0 22.6319 1.1233 1 + 3 1 1 99.2917 2.5620 1 + 2 2 2 219.2877 3.2522 1 + 4 0 0 1366.7377 31.0766 1 + 3 3 1 1381.2404 24.4182 1 + 4 2 2 272.4665 4.2351 1 + 5 1 1 991.5085 19.2015 1 + 3 3 3 504.5874 7.2552 1 + 4 4 0 2167.6858 37.9609 1 + 5 3 1 369.5253 6.1847 1 + 4 4 2 6.2608 2.8933 1 + 6 2 0 339.3607 5.1923 1 + 5 3 3 20.2404 2.4298 1 + 6 2 2 214.3519 4.0421 1 + 4 4 4 375.6302 6.4494 1 + 7 1 1 838.4976 10.5859 1 + 5 5 1 55.1172 5.8025 1 + 6 4 2 33.0758 1.7300 1 + 5 5 3 764.9341 9.6838 1 + 7 3 1 73.8851 5.6586 1 + 8 0 0 1910.4371 35.8678 1 + 7 3 3 2395.7312 49.6513 1 + 6 4 4 9.8576 3.0133 1 + 8 2 2 1207.8987 15.3849 1 + 6 6 0 1217.1985 14.0230 1 + 7 5 1 324.4044 6.9411 1 + 5 5 5 2023.2412 19.0822 1 + 6 6 2 172.7699 5.0273 1 + 8 4 0 119.7360 4.1954 1 + 7 5 3 1082.9794 14.7933 1 + 9 1 1 123.3764 9.8873 1 + 6 6 4 656.7704 10.7445 1 + 9 3 1 130.3383 4.7733 1 + 8 4 4 570.3704 7.6292 1 + 9 3 3 1398.5513 18.2014 1 + 7 7 1 1685.6763 14.9738 1 + 7 5 5 107.9908 12.4997 1 + 10 2 0 914.1141 9.7104 1 + 8 6 2 258.0833 9.2406 1 + 7 7 3 588.8738 10.5555 1 + 9 5 1 1016.6021 15.1481 1 + 6 6 6 215.3041 5.8482 1 + 10 2 2 165.5683 6.7319 1 + 9 5 3 263.2697 6.1767 1 + 10 4 2 399.1649 7.1967 1 + 11 1 1 406.6985 7.7410 1 + 7 7 5 9.0443 5.7240 1 + 8 8 0 232.3389 6.1342 1 + 11 3 1 815.0747 11.7547 1 + 9 7 1 645.9863 10.2892 1 + 9 5 5 105.5177 9.3831 1 + 10 6 0 2129.5383 32.0582 1 + 9 7 3 24.8305 3.9317 1 + 11 3 3 111.9623 3.9825 1 + 10 6 2 178.0339 6.2671 1 + 12 0 0 355.9608 7.7594 1 + 8 8 4 451.1190 9.2470 1 + 7 7 7 2409.2754 31.1082 1 + 11 5 1 36.9390 14.7220 1 + 12 2 2 1267.5220 18.7561 1 + 10 6 4 1228.7996 18.9536 1 + 9 7 5 329.1074 7.5867 1 + 11 5 3 224.7773 6.8633 1 + 12 4 0 883.0682 16.7404 1 + 9 9 1 60.6822 3.0033 1 + 8 8 6 12.8220 4.6850 1 + 12 4 2 5.0893 4.8520 1 + 10 8 2 15.7286 4.7639 1 + 11 5 5 1284.8992 17.9016 1 + 13 1 1 91.8083 11.1508 1 + 9 9 3 114.6400 11.1921 1 + 11 7 1 11.3935 12.2606 1 + 10 6 6 107.1723 5.1578 1 + 12 4 4 25.8850 4.0867 1 + 9 7 7 1452.1660 21.8338 1 + 13 3 1 1245.0792 14.7605 1 + 11 7 3 1511.8230 25.7585 1 + 10 8 4 3.7100 5.2924 1 + 12 6 2 329.0760 7.9567 1 + 13 3 3 285.8376 8.0100 1 + 9 9 5 992.9638 18.5608 1 + 8 8 8 288.2571 8.2375 1 + 13 5 1 194.8370 8.1567 1 + 11 7 5 414.2435 16.7881 1 + 12 6 4 7.2439 6.2567 1 + 10 10 0 2714.7458 39.4196 1 + 10 8 6 343.7899 16.2350 1 + 14 2 0 472.1022 16.3500 1 + 13 5 3 22.6495 6.3833 1 + 11 9 1 467.5958 11.3159 1 + 14 2 2 135.5432 5.6885 1 + 10 10 2 111.2981 5.0295 1 + 12 8 0 143.5622 5.6917 1 + 11 9 3 624.4188 12.4461 1 + 9 9 7 533.1500 11.2212 1 + 12 8 2 10.4581 6.7000 1 + 10 10 4 2155.8782 37.8372 1 + 12 6 6 7.6967 17.7236 1 + 14 4 2 105.0912 17.4296 1 + 13 5 5 587.6577 13.5730 1 + 11 7 7 152.2555 8.7189 1 + 13 7 1 17.2751 9.3800 1 + 12 8 4 2.8080 6.3706 1 + 13 7 3 2101.8381 32.1411 1 + 15 1 1 21.4748 16.6965 1 + 11 9 5 16.9701 17.7952 1 + 10 8 8 3.9106 6.9640 1 + 14 4 4 6.3243 7.0625 1 + 14 6 0 1277.8949 16.0800 1 + 15 3 1 173.7919 6.8503 1 + 10 10 6 148.4994 5.8123 1 + 14 6 2 96.6851 4.7807 1 + 13 7 5 743.1557 16.0757 1 + 11 11 1 253.0292 14.1009 1 + 15 3 3 801.3929 17.9500 1 + 9 9 9 9.2930 11.9304 1 + 12 8 6 5.7886 6.4533 1 + 14 6 4 799.8103 10.1130 1 + 12 10 2 16.6109 6.3233 1 + 15 5 1 1196.2526 20.6643 1 + 13 9 1 77.6526 11.5775 1 + 11 11 3 0.1226 4.6880 1 + 11 9 7 36.2448 3.7426 1 + 16 0 0 2281.3190 47.9960 1 + 13 9 3 1012.6861 19.7955 1 + 15 5 3 73.0685 14.1163 1 + 12 10 4 4.7657 7.0300 1 + 10 10 8 708.9425 20.5846 1 + 14 8 2 66.2456 8.0414 1 + 16 2 2 355.8104 8.7275 1 + 13 7 7 338.0038 10.7433 1 + 11 11 5 460.0088 18.0683 1 + 14 6 6 142.0896 5.9235 1 + 16 4 0 484.0079 12.2049 1 + 15 7 1 296.3522 7.4050 1 + 15 5 5 135.2490 6.6400 1 + 13 9 5 67.1565 6.2286 1 + 16 4 2 0.4130 6.0200 1 + 14 8 4 0.6195 5.9567 1 + 12 10 6 156.6047 6.0433 1 + 11 9 9 406.6829 10.9233 1 + 15 7 3 10.0451 11.6751 1 + 16 4 4 889.3516 28.0052 1 + 12 12 0 48.4913 10.0438 1 + 13 11 1 515.3911 12.1189 1 + 11 11 7 540.7250 12.2186 1 + 17 1 1 547.7704 20.6454 1 + 12 12 2 26.2629 8.6633 1 + 14 10 0 2187.1519 30.0916 1 + 16 6 2 7.7465 19.6828 1 + 14 8 6 64.3002 9.4100 1 + 13 9 7 11.6539 8.6633 1 + 17 3 1 50.1850 8.0830 1 + 15 7 5 374.3065 8.7780 1 + 13 11 3 30.6726 8.1080 1 + 14 10 2 109.6739 5.0606 1 + 10 10 10 100.7550 5.6600 1 + 12 12 4 504.4615 14.3566 1 + 17 3 3 1812.5647 373.5117 1 + 15 9 1 2.6081 18.5729 1 + 12 10 8 13.5403 10.2359 1 + 16 6 4 4.9083 8.0900 1 + 14 10 4 1167.5333 17.3067 1 + 13 11 5 218.7551 14.8851 1 + 15 9 3 267.0351 15.4758 1 + 17 5 1 125.0758 5.4433 1 + 16 8 0 471.4993 49.8891 1 + 15 7 7 651.6143 15.2539 1 + 17 5 3 699.3832 19.8546 1 + 11 11 9 196.8183 9.8340 1 + 16 8 2 17.5671 8.5743 1 + 14 8 8 9.3270 7.8625 1 + 12 12 6 6.8138 9.1100 1 + 16 6 6 200.7956 7.8800 1 + 18 2 0 24.2069 10.3216 1 + 15 9 5 1035.1714 159.7362 1 + 13 9 9 118.5448 15.4553 1 + 14 10 6 69.1974 7.3238 1 + 18 2 2 70.0710 11.7222 1 + 16 8 4 34.1798 8.0556 1 + 17 7 1 1108.8405 51.5627 1 + 17 5 5 39.7098 15.3006 1 + 13 11 7 1245.7976 17.3057 1 + 13 13 1 790.6947 16.8371 1 + 14 12 2 121.2231 8.7500 1 + 18 4 2 46.5794 9.9050 1 + 12 10 10 632.8853 20.8124 1 + 13 13 3 252.1584 9.3625 1 + 17 7 3 321.9037 13.8123 1 + 15 11 1 340.2429 11.2167 1 + 12 12 8 408.8684 15.0235 1 + 15 11 3 230.5712 8.1633 1 + 15 9 7 211.3878 8.1100 1 + 16 8 6 0.9510 9.3733 1 + 14 12 4 3.2415 8.4987 1 + 18 4 4 11.4682 9.0500 1 + 14 10 8 478.7053 12.6775 1 + 18 6 0 386.9393 9.9513 1 + 16 10 2 96.3516 6.4755 1 + 17 7 5 9.6315 10.7500 1 + 19 1 1 376.4738 11.2150 1 + 13 13 5 10.4966 10.1580 1 + 11 11 11 112.0977 6.6750 1 + 18 6 2 85.2351 14.2239 1 + 19 3 1 305.3999 10.8567 1 + 17 9 1 359.4543 11.5071 1 + 13 11 9 427.5390 11.2800 1 + 15 11 5 4.1747 6.7067 1 + 16 10 4 5.4459 10.5467 1 + 18 6 4 59.6674 9.1117 1 + 14 12 6 43.3857 9.2075 1 + 19 3 3 23.8039 9.1867 1 + 17 9 3 48.7587 7.7333 1 + 16 8 8 29.3063 12.6552 1 + 17 7 7 1601.5154 628.8915 1 + 13 13 7 1176.0896 414.6018 1 + 19 5 1 0.8334 20.4207 1 + 15 9 9 10.9864 8.0650 1 + 12 12 10 14.4074 11.3800 1 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.out b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.out new file mode 100644 index 000000000..19ba3fd6e --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.out @@ -0,0 +1,3760 @@ + + + ********************************************************** + ** 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: 10/06/2026 Time: 20:22:33.329 + + => PCR file code: tbti + => DAT file code: tbti -> Relative contribution: 1.0000 + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios + + ==> INPUT/OUTPUT OPTIONS: + + => Generate new input file *.PCR + + => Number of cycles: 50 + => Relaxation factors ==> for coordinates: 0.05 + => for anisotropic temperature factors: 0.05 + => EPS-value for convergence: 0.2 + => Number of Least-Squares parameters varied: 10 + -------------------------------------------------------------------------------- + => Phase No. 1 + Tb2Ti2O7 + -------------------------------------------------------------------------------- + =>-------> Pattern# 1 + => Integrated intensities or Flipping Ratios as observations for phase: 1 + => Crystal Structure Refinement + + =>-------> Data for PHASE: 1 + => Number of atoms: 4 + => Number of distance constraints: 0 + => Number of angle constraints: 0 + + => Symmetry information on space group: F d -3 m + -> The multiplicity of the general position is: 192 + -> The space group is Centric (-1 at origin) + -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ + -> 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 0.2500 0.2500} + 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.2500 0.0000 0.2500} + 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.2500 0.2500 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) + { 0.2500 0.2500 0.0000} + 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.2500 0.2500} + 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.2500 0.0000 0.2500} + 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} + 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.2500 0.0000 0.2500} + 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.2500 0.2500 0.0000} + 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.2500 0.2500} + 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} + 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.7500 0.0000 0.7500} + 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.7500 0.7500} + 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.7500 0.7500 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) + { 0.7500 0.7500 0.0000} + 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.7500 0.0000 0.7500} + 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.7500 0.7500} + 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 0.7500 0.7500} + 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.7500 0.7500 0.0000} + 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.7500 0.0000 0.7500} + + + Information on Space Group: + --------------------------- + + => Number of Space group: 227 + => Hermann-Mauguin Symbol: F d -3 m + => Hall Symbol: -F 4vw 2vw 3 + => Setting Type: IT (Generated from Hermann-Mauguin symbol) + => Crystal System: Cubic + => Laue Class: m-3m + => Point Group: m-3m + => Bravais Lattice: F + => Lattice Symbol: cF + => Reduced Number of S.O.: 24 + => General multiplicity: 192 + => Centrosymmetry: Centric (-1 at origin) + => Generators (exc. -1&L): 3 + => Asymmetric unit: -0.125 <= x <= 0.375 + -0.125 <= y <= 0.000 + -0.250 <= z <= 0.000 + => Centring vectors: 3 + => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) + => Latt( 3): (0,1/2,1/2) + + => List of all Symmetry Operators and Symmetry Symbols + + => SYMM( 1): x,y,z Symbol: 1 + => SYMM( 2): x,-y+1/4,-z+1/4 Symbol: 2 x,1/8,1/8 + => SYMM( 3): -x+1/4,y,-z+1/4 Symbol: 2 1/8,y,1/8 + => SYMM( 4): -x+1/4,-y+1/4,z Symbol: 2 1/8,1/8,z + => SYMM( 5): y,z,x Symbol: 3- x,x,x + => SYMM( 6): -y+1/4,-z+1/4,x Symbol: 3+ x,-x+1/4,x + => SYMM( 7): y,-z+1/4,-x+1/4 Symbol: 3+ x,x,-x+1/4 + => SYMM( 8): -y+1/4,z,-x+1/4 Symbol: 3- x,-x+1/4,-x+1/4 + => SYMM( 9): z,x,y Symbol: 3+ x,x,x + => SYMM( 10): -z+1/4,x,-y+1/4 Symbol: 3- x,x,-x+1/4 + => SYMM( 11): -z+1/4,-x+1/4,y Symbol: 3+ x,-x+1/4,-x+1/4 + => SYMM( 12): z,-x+1/4,-y+1/4 Symbol: 3- x,-x+1/4,x + => SYMM( 13): y,x,z Symbol: m x,x,z + => SYMM( 14): -y+1/4,x,-z+1/4 Symbol: -4- 1/8,1/8,z; 1/8,1/8,1/8 + => SYMM( 15): y,-x+1/4,-z+1/4 Symbol: -4+ 1/8,1/8,z; 1/8,1/8,1/8 + => SYMM( 16): -y+1/4,-x+1/4,z Symbol: m x,-x+1/4,z + => SYMM( 17): z,y,x Symbol: m x,y,x + => SYMM( 18): -z+1/4,-y+1/4,x Symbol: -4+ 1/8,y,1/8; 1/8,1/8,1/8 + => SYMM( 19): -z+1/4,y,-x+1/4 Symbol: m x,y,-x+1/4 + => SYMM( 20): z,-y+1/4,-x+1/4 Symbol: -4- 1/8,y,1/8; 1/8,1/8,1/8 + => SYMM( 21): x,z,y Symbol: m x,y,y + => SYMM( 22): x,-z+1/4,-y+1/4 Symbol: m x,y,-y+1/4 + => SYMM( 23): -x+1/4,-z+1/4,y Symbol: -4- x,1/8,1/8; 1/8,1/8,1/8 + => SYMM( 24): -x+1/4,z,-y+1/4 Symbol: -4+ x,1/8,1/8; 1/8,1/8,1/8 + => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 + => SYMM( 26): -x,y+3/4,z+3/4 Symbol: g (0,3/4,3/4) 0,y,z + => SYMM( 27): x+3/4,-y,z+3/4 Symbol: g (3/4,0,3/4) x,0,z + => SYMM( 28): x+3/4,y+3/4,-z Symbol: g (3/4,3/4,0) x,y,0 + => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 + => SYMM( 30): y+3/4,z+3/4,-x Symbol: -3+ x,-x+3/4,x-3/2; 3/4,0,-3/4 + => SYMM( 31): -y,z+3/4,x+3/4 Symbol: -3+ x,x+3/2,-x-3/4; -3/4,3/4,0 + => SYMM( 32): y+3/4,-z,x+3/4 Symbol: -3- x,-x-3/4,-x+3/4; 0,-3/4,3/4 + => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 + => SYMM( 34): z+3/4,-x,y+3/4 Symbol: -3- x,x-3/2,-x+3/4; 3/4,-3/4,0 + => SYMM( 35): z+3/4,x+3/4,-y Symbol: -3+ x,-x+3/4,-x-3/4; 0,3/4,-3/4 + => SYMM( 36): -z,x+3/4,y+3/4 Symbol: -3- x,-x-3/4,x+3/2; -3/4,0,3/4 + => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 + => SYMM( 38): y+3/4,-x,z+3/4 Symbol: 4- (0,0,3/4) 3/8,-3/8,z + => SYMM( 39): -y,x+3/4,z+3/4 Symbol: 4+ (0,0,3/4) -3/8,3/8,z + => SYMM( 40): y+3/4,x+3/4,-z Symbol: 2 (3/4,3/4,0) x,x,0 + => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x + => SYMM( 42): z+3/4,y+3/4,-x Symbol: 4+ (0,3/4,0) 3/8,y,-3/8 + => SYMM( 43): z+3/4,-y,x+3/4 Symbol: 2 (3/4,0,3/4) x,0,x + => SYMM( 44): -z,y+3/4,x+3/4 Symbol: 4- (0,3/4,0) -3/8,y,3/8 + => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y + => SYMM( 46): -x,z+3/4,y+3/4 Symbol: 2 (0,3/4,3/4) 0,y,y + => SYMM( 47): x+3/4,z+3/4,-y Symbol: 4- (3/4,0,0) x,3/8,-3/8 + => SYMM( 48): x+3/4,-z,y+3/4 Symbol: 4+ (3/4,0,0) x,-3/8,3/8 + => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) + => SYMM( 50): x+1/2,-y+3/4,-z+1/4 Symbol: 2 (1/2,0,0) x,3/8,1/8 + => SYMM( 51): -x+3/4,y+1/2,-z+1/4 Symbol: 2 (0,1/2,0) 3/8,y,1/8 + => SYMM( 52): -x+3/4,-y+3/4,z Symbol: 2 3/8,3/8,z + => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 + => SYMM( 54): -y+3/4,-z+3/4,x Symbol: 3+ x,-x+3/4,x + => SYMM( 55): y+1/2,-z+3/4,-x+1/4 Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+7/12 + => SYMM( 56): -y+3/4,z+1/2,-x+1/4 Symbol: 3- x,-x+3/4,-x+1/4 + => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 + => SYMM( 58): -z+3/4,x+1/2,-y+1/4 Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+5/12 + => SYMM( 59): -z+3/4,-x+3/4,y Symbol: 3+ x,-x+3/4,-x+3/4 + => SYMM( 60): z+1/2,-x+3/4,-y+1/4 Symbol: 3- x,-x+3/4,x-1/2 + => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z + => SYMM( 62): -y+3/4,x+1/2,-z+1/4 Symbol: -4- 1/8,5/8,z; 1/8,5/8,1/8 + => SYMM( 63): y+1/2,-x+3/4,-z+1/4 Symbol: -4+ 5/8,1/8,z; 5/8,1/8,1/8 + => SYMM( 64): -y+3/4,-x+3/4,z Symbol: m x,-x+3/4,z + => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 + => SYMM( 66): -z+3/4,-y+3/4,x Symbol: -4+ 3/8,y,3/8; 3/8,3/8,3/8 + => SYMM( 67): -z+3/4,y+1/2,-x+1/4 Symbol: g (1/4,1/2,-1/4) x,y,-x+1/2 + => SYMM( 68): z+1/2,-y+3/4,-x+1/4 Symbol: -4- 3/8,y,-1/8; 3/8,3/8,-1/8 + => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 + => SYMM( 70): x+1/2,-z+3/4,-y+1/4 Symbol: g (1/2,1/4,-1/4) x,y,-y+1/2 + => SYMM( 71): -x+3/4,-z+3/4,y Symbol: -4- x,3/8,3/8; 3/8,3/8,3/8 + => SYMM( 72): -x+3/4,z+1/2,-y+1/4 Symbol: -4+ x,3/8,-1/8; 3/8,3/8,-1/8 + => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 + => SYMM( 74): -x+1/2,y+1/4,z+3/4 Symbol: d (0,1/4,3/4) 1/4,y,z + => SYMM( 75): x+1/4,-y+1/2,z+3/4 Symbol: g (1/4,0,3/4) x,1/4,z + => SYMM( 76): x+1/4,y+1/4,-z Symbol: d (1/4,1/4,0) x,y,0 + => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 + => SYMM( 78): y+1/4,z+1/4,-x Symbol: -3+ x,-x+1/4,x-1/2; 1/4,0,-1/4 + => SYMM( 79): -y+1/2,z+1/4,x+3/4 Symbol: -3+ x,x+1,-x+1/4; -1/4,3/4,1/2 + => SYMM( 80): y+1/4,-z+1/2,x+3/4 Symbol: -3- x,-x-1/4,-x+3/4; 0,-1/4,3/4 + => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 + => SYMM( 82): z+1/4,-x+1/2,y+3/4 Symbol: -3- x,x-1,-x+5/4; 3/4,-1/4,1/2 + => SYMM( 83): z+1/4,x+1/4,-y Symbol: -3+ x,-x+1/4,-x-1/4; 0,1/4,-1/4 + => SYMM( 84): -z+1/2,x+1/4,y+3/4 Symbol: -3- x,-x-1/4,x+1; -1/4,0,3/4 + => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 + => SYMM( 86): y+1/4,-x+1/2,z+3/4 Symbol: 4- (0,0,3/4) 3/8,1/8,z + => SYMM( 87): -y+1/2,x+1/4,z+3/4 Symbol: 4+ (0,0,3/4) 1/8,3/8,z + => SYMM( 88): y+1/4,x+1/4,-z Symbol: 2 (1/4,1/4,0) x,x,0 + => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 + => SYMM( 90): z+1/4,y+1/4,-x Symbol: 4+ (0,1/4,0) 1/8,y,-1/8 + => SYMM( 91): z+1/4,-y+1/2,x+3/4 Symbol: 2 (1/2,0,1/2) x,1/4,x+1/4 + => SYMM( 92): -z+1/2,y+1/4,x+3/4 Symbol: 4- (0,1/4,0) -1/8,y,5/8 + => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 + => SYMM( 94): -x+1/2,z+1/4,y+3/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y+1/4 + => SYMM( 95): x+1/4,z+1/4,-y Symbol: 4- (1/4,0,0) x,1/8,-1/8 + => SYMM( 96): x+1/4,-z+1/2,y+3/4 Symbol: 4+ (1/4,0,0) x,-1/8,5/8 + => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) + => SYMM( 98): x+1/2,-y+1/4,-z+3/4 Symbol: 2 (1/2,0,0) x,1/8,3/8 + => SYMM( 99): -x+3/4,y,-z+3/4 Symbol: 2 3/8,y,3/8 + => SYMM(100): -x+3/4,-y+1/4,z+1/2 Symbol: 2 (0,0,1/2) 3/8,1/8,z + => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 + => SYMM(102): -y+3/4,-z+1/4,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+5/12,x+1/6 + => SYMM(103): y+1/2,-z+1/4,-x+3/4 Symbol: 3+ x,x-1/2,-x+3/4 + => SYMM(104): -y+3/4,z,-x+3/4 Symbol: 3- x,-x+3/4,-x+3/4 + => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 + => SYMM(106): -z+3/4,x,-y+3/4 Symbol: 3- x,x,-x+3/4 + => SYMM(107): -z+3/4,-x+1/4,y+1/2 Symbol: 3+ x,-x+1/4,-x+3/4 + => SYMM(108): z+1/2,-x+1/4,-y+3/4 Symbol: 3- (1/3,-1/3,1/3) x,-x+7/12,x-1/6 + => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z + => SYMM(110): -y+3/4,x,-z+3/4 Symbol: -4- 3/8,3/8,z; 3/8,3/8,3/8 + => SYMM(111): y+1/2,-x+1/4,-z+3/4 Symbol: -4+ 3/8,-1/8,z; 3/8,-1/8,3/8 + => SYMM(112): -y+3/4,-x+1/4,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/2,z + => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x + => SYMM(114): -z+3/4,-y+1/4,x+1/2 Symbol: -4+ 1/8,y,5/8; 1/8,1/8,5/8 + => SYMM(115): -z+3/4,y,-x+3/4 Symbol: m x,y,-x+3/4 + => SYMM(116): z+1/2,-y+1/4,-x+3/4 Symbol: -4- 5/8,y,1/8; 5/8,1/8,1/8 + => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 + => SYMM(118): x+1/2,-z+1/4,-y+3/4 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/2 + => SYMM(119): -x+3/4,-z+1/4,y+1/2 Symbol: -4- x,-1/8,3/8; 3/8,-1/8,3/8 + => SYMM(120): -x+3/4,z,-y+3/4 Symbol: -4+ x,3/8,3/8; 3/8,3/8,3/8 + => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 + => SYMM(122): -x+1/2,y+3/4,z+1/4 Symbol: g (0,3/4,1/4) 1/4,y,z + => SYMM(123): x+1/4,-y,z+1/4 Symbol: d (1/4,0,1/4) x,0,z + => SYMM(124): x+1/4,y+3/4,-z+1/2 Symbol: d (1/4,3/4,0) x,y,1/4 + => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 + => SYMM(126): y+1/4,z+3/4,-x+1/2 Symbol: -3+ x,-x+5/4,x-1; 3/4,1/2,-1/4 + => SYMM(127): -y+1/2,z+3/4,x+1/4 Symbol: -3+ x,x+1,-x-1/4; -1/4,3/4,0 + => SYMM(128): y+1/4,-z,x+1/4 Symbol: -3- x,-x-1/4,-x+1/4; 0,-1/4,1/4 + => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 + => SYMM(130): z+1/4,-x,y+1/4 Symbol: -3- x,x-1/2,-x+1/4; 1/4,-1/4,0 + => SYMM(131): z+1/4,x+3/4,-y+1/2 Symbol: -3+ x,-x+3/4,-x-1/4; 0,3/4,-1/4 + => SYMM(132): -z+1/2,x+3/4,y+1/4 Symbol: -3- x,-x+1/4,x+1; -1/4,1/2,3/4 + => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 + => SYMM(134): y+1/4,-x,z+1/4 Symbol: 4- (0,0,1/4) 1/8,-1/8,z + => SYMM(135): -y+1/2,x+3/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,5/8,z + => SYMM(136): y+1/4,x+3/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x+1/4,1/4 + => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 + => SYMM(138): z+1/4,y+3/4,-x+1/2 Symbol: 4+ (0,3/4,0) 3/8,y,1/8 + => SYMM(139): z+1/4,-y,x+1/4 Symbol: 2 (1/4,0,1/4) x,0,x + => SYMM(140): -z+1/2,y+3/4,x+1/4 Symbol: 4- (0,3/4,0) 1/8,y,3/8 + => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 + => SYMM(142): -x+1/2,z+3/4,y+1/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y-1/4 + => SYMM(143): x+1/4,z+3/4,-y+1/2 Symbol: 4- (1/4,0,0) x,5/8,-1/8 + => SYMM(144): x+1/4,-z,y+1/4 Symbol: 4+ (1/4,0,0) x,-1/8,1/8 + => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) + => SYMM(146): x,-y+3/4,-z+3/4 Symbol: 2 x,3/8,3/8 + => SYMM(147): -x+1/4,y+1/2,-z+3/4 Symbol: 2 (0,1/2,0) 1/8,y,3/8 + => SYMM(148): -x+1/4,-y+3/4,z+1/2 Symbol: 2 (0,0,1/2) 1/8,3/8,z + => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 + => SYMM(150): -y+1/4,-z+3/4,x+1/2 Symbol: 3+ x,-x+1/4,x+1/2 + => SYMM(151): y,-z+3/4,-x+3/4 Symbol: 3+ x,x,-x+3/4 + => SYMM(152): -y+1/4,z+1/2,-x+3/4 Symbol: 3- (-1/3,1/3,1/3) x,-x+7/12,-x+5/12 + => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 + => SYMM(154): -z+1/4,x+1/2,-y+3/4 Symbol: 3- x,x+1/2,-x+1/4 + => SYMM(155): -z+1/4,-x+3/4,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+5/12,-x+7/12 + => SYMM(156): z,-x+3/4,-y+3/4 Symbol: 3- x,-x+3/4,x + => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z + => SYMM(158): -y+1/4,x+1/2,-z+3/4 Symbol: -4- -1/8,3/8,z; -1/8,3/8,3/8 + => SYMM(159): y,-x+3/4,-z+3/4 Symbol: -4+ 3/8,3/8,z; 3/8,3/8,3/8 + => SYMM(160): -y+1/4,-x+3/4,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/2,z + => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 + => SYMM(162): -z+1/4,-y+3/4,x+1/2 Symbol: -4+ -1/8,y,3/8; -1/8,3/8,3/8 + => SYMM(163): -z+1/4,y+1/2,-x+3/4 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/2 + => SYMM(164): z,-y+3/4,-x+3/4 Symbol: -4- 3/8,y,3/8; 3/8,3/8,3/8 + => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y + => SYMM(166): x,-z+3/4,-y+3/4 Symbol: m x,y,-y+3/4 + => SYMM(167): -x+1/4,-z+3/4,y+1/2 Symbol: -4- x,1/8,5/8; 1/8,1/8,5/8 + => SYMM(168): -x+1/4,z+1/2,-y+3/4 Symbol: -4+ x,5/8,1/8; 1/8,5/8,1/8 + => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 + => SYMM(170): -x,y+1/4,z+1/4 Symbol: d (0,1/4,1/4) 0,y,z + => SYMM(171): x+3/4,-y+1/2,z+1/4 Symbol: d (3/4,0,1/4) x,1/4,z + => SYMM(172): x+3/4,y+1/4,-z+1/2 Symbol: g (3/4,1/4,0) x,y,1/4 + => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 + => SYMM(174): y+3/4,z+1/4,-x+1/2 Symbol: -3+ x,-x+3/4,x-1; 3/4,0,-1/4 + => SYMM(175): -y,z+1/4,x+1/4 Symbol: -3+ x,x+1/2,-x-1/4; -1/4,1/4,0 + => SYMM(176): y+3/4,-z+1/2,x+1/4 Symbol: -3- x,-x+1/4,-x+5/4; 1/2,-1/4,3/4 + => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 + => SYMM(178): z+3/4,-x+1/2,y+1/4 Symbol: -3- x,x-1,-x+3/4; 3/4,-1/4,0 + => SYMM(179): z+3/4,x+1/4,-y+1/2 Symbol: -3+ x,-x+5/4,-x+1/4; 1/2,3/4,-1/4 + => SYMM(180): -z,x+1/4,y+1/4 Symbol: -3- x,-x-1/4,x+1/2; -1/4,0,1/4 + => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 + => SYMM(182): y+3/4,-x+1/2,z+1/4 Symbol: 4- (0,0,1/4) 5/8,-1/8,z + => SYMM(183): -y,x+1/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,1/8,z + => SYMM(184): y+3/4,x+1/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x-1/4,1/4 + => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 + => SYMM(186): z+3/4,y+1/4,-x+1/2 Symbol: 4+ (0,1/4,0) 5/8,y,-1/8 + => SYMM(187): z+3/4,-y+1/2,x+1/4 Symbol: 2 (1/2,0,1/2) x,1/4,x-1/4 + => SYMM(188): -z,y+1/4,x+1/4 Symbol: 4- (0,1/4,0) -1/8,y,1/8 + => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 + => SYMM(190): -x,z+1/4,y+1/4 Symbol: 2 (0,1/4,1/4) 0,y,y + => SYMM(191): x+3/4,z+1/4,-y+1/2 Symbol: 4- (3/4,0,0) x,3/8,1/8 + => SYMM(192): x+3/4,-z+1/2,y+1/4 Symbol: 4+ (3/4,0,0) x,1/8,3/8 + + => Special Wyckoff Positions for F d -3 m + + Multp Site Representative Coordinates (centring translations excluded) + 96 h 0,y,-y 0,-y+1/4,y+1/4 1/4,y,y+1/4 + 1/4,-y+1/4,-y y,-y,0 -y+1/4,y+1/4,0 + y,y+1/4,1/4 -y+1/4,-y,1/4 -y,0,y + y+1/4,0,-y+1/4 y+1/4,1/4,y -y,1/4,-y+1/4 + y,0,-y -y+1/4,0,y+1/4 y,1/4,y+1/4 + -y+1/4,1/4,-y -y,y,0 y+1/4,-y+1/4,0 + y+1/4,y,1/4 -y,-y+1/4,1/4 0,-y,y + 0,y+1/4,-y+1/4 1/4,y+1/4,y 1/4,-y,-y+1/4 + + 96 g x,x,z x,-x+1/4,-z+1/4 -x+1/4,x,-z+1/4 + -x+1/4,-x+1/4,z x,z,x -x+1/4,-z+1/4,x + x,-z+1/4,-x+1/4 -x+1/4,z,-x+1/4 z,x,x + -z+1/4,x,-x+1/4 -z+1/4,-x+1/4,x z,-x+1/4,-x+1/4 + -x,-x,-z -x,x+3/4,z+3/4 x+3/4,-x,z+3/4 + x+3/4,x+3/4,-z -x,-z,-x x+3/4,z+3/4,-x + -x,z+3/4,x+3/4 x+3/4,-z,x+3/4 -z,-x,-x + z+3/4,-x,x+3/4 z+3/4,x+3/4,-x -z,x+3/4,x+3/4 + + 48 f x,1/8,1/8 -x+1/4,1/8,1/8 1/8,1/8,x + 1/8,1/8,-x+1/4 1/8,x,1/8 1/8,-x+1/4,1/8 + -x,7/8,7/8 x+3/4,7/8,7/8 7/8,7/8,-x + 7/8,7/8,x+3/4 7/8,-x,7/8 7/8,x+3/4,7/8 + + 32 e x,x,x x,-x+1/4,-x+1/4 -x+1/4,x,-x+1/4 + -x+1/4,-x+1/4,x -x,-x,-x -x,x+3/4,x+3/4 + x+3/4,-x,x+3/4 x+3/4,x+3/4,-x + + 16 d 1/2,1/2,1/2 1/2,3/4,3/4 3/4,1/2,3/4 + 3/4,3/4,1/2 + + 16 c 0,0,0 0,1/4,1/4 1/4,0,1/4 + 1/4,1/4,0 + + 8 b 3/8,3/8,3/8 5/8,5/8,5/8 + + 8 a 1/8,1/8,1/8 7/8,7/8,7/8 + + + => Initial parameters ==> + Atom Ntyp X Y Z B occ. in fin Spc Mult + B11 B22 B33 B12 B13 B23 + Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 16 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00132 0.00132 0.00132 -0.00038 -0.00038 -0.00038 + Codes: 31.00000 31.00000 31.00000 61.00000 61.00000 61.00000 + Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 16 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00116 0.00116 0.00116 -0.00007 -0.00007 -0.00007 + Codes: 91.00000 91.00000 91.00000 101.00000 101.00000 101.00000 + O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 48 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00139 0.00105 0.00105 0.00000 0.00000 0.00037 + Codes: 81.00000 71.00000 71.00000 0.00000 0.00000 51.00000 + O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00083 0.00083 0.00083 0.00000 0.00000 0.00000 + Codes: 41.00000 41.00000 41.00000 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 0.3333 + -> Atom: TB , Chemical element: TB Atomic Mass: 158.9254 + -> Atom: TI , Chemical element: TI Atomic Mass: 47.8670 + -> Atom: O , Chemical element: O Atomic Mass: 15.9994 + -> Atom: O , Chemical element: O Atomic Mass: 15.9994 + => The given value of ATZ is 67273.16 the program has calculated: 67273.16 + The value of ATZ given in the input PCR file will be used for quantitative analysis + => The chemical content of the unit cell is: + 16.0000 TB + 16.0000 TI + 48.0005 O + 8.0002 O + => The normalized site occupation numbers in % are: + 100.0000 Tb : 100.0000 Ti : 100.0010 O1 : 100.0030 O2 + => The density (volumic mass) of the compound is: 6.717 g/cm3 + + =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 + + => Scale factors ( 1: 6) : 0.374300 0.00000 0.00000 0.00000 0.00000 0.00000 + + => Extinction parameters: 0.1808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + => Direct cell parameters: 10.1300 10.1300 10.1300 90.0000 90.0000 90.0000 + => Lambda/2 parameters: 0.0000 + + + ==> 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 + + => Extinction parameters: 21.000 0.000 0.000 0.000 0.000 0.000 0.000 + + + => Cell constraints according to Laue symmetry: m-3m + + Metric information: + ------------------- + + => Direct cell parameters: + + a = 10.1300 b = 10.1300 c = 10.1300 + alpha = 90.000 beta = 90.000 gamma = 90.000 + Direct Cell Volume = 1039.5093 + + => Reciprocal cell parameters: + + a*= 0.098717 b*= 0.098717 c*= 0.098717 + alpha*= 90.000 beta*= 90.000 gamma*= 90.000 + Reciprocal Cell Volume = 0.00096199 + + => Direct and Reciprocal Metric Tensors: + + GD GR + 102.6169 0.0000 0.0000 0.009745 0.000000 0.000000 + 0.0000 102.6169 0.0000 0.000000 0.009745 0.000000 + 0.0000 0.0000 102.6169 0.000000 0.000000 0.009745 + + => 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 + 10.1300 0.0000 0.0000 0.098717 -0.000000 -0.000000 + 0.0000 10.1300 0.0000 0.000000 0.098717 -0.000000 + 0.0000 0.0000 10.1300 0.000000 0.000000 0.098717 + + Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix + BL_M BL_Minv + 0.098717 0.000000 0.000000 10.1300 -0.0000 -0.0000 + 0.000000 0.098717 -0.000000 0.0000 10.1300 0.0000 + 0.000000 0.000000 0.098717 0.0000 0.0000 10.1300 + => Header of the Integrated Intensity file: + -> Title: Single crystal data of Tb2Ti2O7 + -> Format of data: (3i4,2f12.4,i4) + -> Wavelength (Angstr.): 0.7930 + -> Type of data: F2 and Sig(F2) have been input + -> Reflections included only when F2> 0.0* sF2 + -> Nobserv (I>n*sigma): 220 -> Total Number of reflections: 220 + -> SumF: 3707.9 SumF2: 97624.2 SumF2w: 335127.3 + + => Weighting Scheme: + => Conventional weight: w(H)=1.0/Variance(GobsH) + + => Scattering coefficients from internal table + + => Scattering lengths: + + TB 0.7380 + TI -0.3438 + O 0.5803 + + -------------------------------------------------------------- + SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: + -------------------------------------------------------------- + + -> Parameter number 1 -> Symbolic Name: Scale1 0.37430000 + -> Parameter number 2 -> Symbolic Name: Ext1 0.18080001 + -> Parameter number 3 -> Symbolic Name: bet11_Tb 0.13200000E-02 + -> Parameter number 4 -> Symbolic Name: bet11_O2 0.82999998E-03 + -> Parameter number 5 -> Symbolic Name: bet23_O1 0.36999999E-03 + -> Parameter number 6 -> Symbolic Name: bet12_Tb -0.38000001E-03 + -> Parameter number 7 -> Symbolic Name: bet22_O1 0.10500000E-02 + -> Parameter number 8 -> Symbolic Name: bet11_O1 0.13900000E-02 + -> Parameter number 9 -> Symbolic Name: bet11_Ti 0.11600000E-02 + -> Parameter number 10 -> Symbolic Name: bet12_Ti -0.70000002E-04 + + + => No optimization for routine tasks + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001321 0.000001 0.000016 0.001321 0.000001 0.000016 0.001321 0.000001 0.000016 + -0.000381 -0.000001 0.000014 -0.000381 -0.000001 0.000014 -0.000381 -0.000001 0.000014 + Ti 0.001161 0.000001 0.000025 0.001161 0.000001 0.000025 0.001161 0.000001 0.000025 + -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 + O1 0.001391 0.000001 0.000023 0.001051 0.000001 0.000016 0.001051 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000830 0.000000 0.000022 0.000830 0.000000 0.000022 0.000830 0.000000 0.000022 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374339 0.000039 0.002580 + 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 + + + => Extinction Parameters: + 0.180906 0.000106 0.005695 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.58 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.91 + => RF2w-factor : 3.16 + => RF -factor : 2.94 + => Chi2(Intens): 1.58 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 2 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001322 0.000001 0.000016 0.001322 0.000001 0.000016 0.001322 0.000001 0.000016 + -0.000382 -0.000001 0.000014 -0.000382 -0.000001 0.000014 -0.000382 -0.000001 0.000014 + Ti 0.001162 0.000001 0.000025 0.001162 0.000001 0.000025 0.001162 0.000001 0.000025 + -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 + O1 0.001392 0.000001 0.000023 0.001051 0.000001 0.000016 0.001051 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000831 0.000000 0.000022 0.000831 0.000000 0.000022 0.000831 0.000000 0.000022 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374377 0.000038 0.002573 + 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 + + + => Extinction Parameters: + 0.181010 0.000103 0.005682 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.57 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.90 + => RF2w-factor : 3.15 + => RF -factor : 2.93 + => Chi2(Intens): 1.57 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 3 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001323 0.000001 0.000016 0.001323 0.000001 0.000016 0.001323 0.000001 0.000016 + -0.000384 -0.000001 0.000014 -0.000384 -0.000001 0.000014 -0.000384 -0.000001 0.000014 + Ti 0.001162 0.000001 0.000025 0.001162 0.000001 0.000025 0.001162 0.000001 0.000025 + -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 + O1 0.001393 0.000001 0.000023 0.001052 0.000001 0.000016 0.001052 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000831 0.000000 0.000021 0.000831 0.000000 0.000021 0.000831 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374414 0.000036 0.002567 + 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 + + + => Extinction Parameters: + 0.181110 0.000100 0.005670 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.56 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.89 + => RF2w-factor : 3.14 + => RF -factor : 2.92 + => Chi2(Intens): 1.56 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 4 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001324 0.000001 0.000016 0.001324 0.000001 0.000016 0.001324 0.000001 0.000016 + -0.000385 -0.000001 0.000014 -0.000385 -0.000001 0.000014 -0.000385 -0.000001 0.000014 + Ti 0.001163 0.000001 0.000025 0.001163 0.000001 0.000025 0.001163 0.000001 0.000025 + -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 -0.000070 -0.000000 0.000031 + O1 0.001394 0.000001 0.000023 0.001053 0.000001 0.000016 0.001053 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000832 0.000000 0.000021 0.000832 0.000000 0.000021 0.000832 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374449 0.000035 0.002561 + 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 + + + => Extinction Parameters: + 0.181206 0.000097 0.005658 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.55 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.88 + => RF2w-factor : 3.13 + => RF -factor : 2.92 + => Chi2(Intens): 1.55 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 5 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001325 0.000001 0.000016 0.001325 0.000001 0.000016 0.001325 0.000001 0.000016 + -0.000386 -0.000001 0.000014 -0.000386 -0.000001 0.000014 -0.000386 -0.000001 0.000014 + Ti 0.001164 0.000001 0.000025 0.001164 0.000001 0.000025 0.001164 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001395 0.000001 0.000023 0.001053 0.000001 0.000016 0.001053 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000832 0.000000 0.000021 0.000832 0.000000 0.000021 0.000832 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374482 0.000034 0.002555 + 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 + + + => Extinction Parameters: + 0.181300 0.000094 0.005647 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.54 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.87 + => RF2w-factor : 3.12 + => RF -factor : 2.91 + => Chi2(Intens): 1.54 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 6 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001326 0.000001 0.000016 0.001326 0.000001 0.000016 0.001326 0.000001 0.000016 + -0.000387 -0.000001 0.000014 -0.000387 -0.000001 0.000014 -0.000387 -0.000001 0.000014 + Ti 0.001164 0.000001 0.000025 0.001164 0.000001 0.000025 0.001164 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001395 0.000001 0.000023 0.001054 0.000001 0.000016 0.001054 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374515 0.000032 0.002550 + 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 + + + => Extinction Parameters: + 0.181391 0.000091 0.005638 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.54 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.86 + => RF2w-factor : 3.12 + => RF -factor : 2.91 + => Chi2(Intens): 1.54 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 7 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001327 0.000001 0.000016 0.001327 0.000001 0.000016 0.001327 0.000001 0.000016 + -0.000388 -0.000001 0.000014 -0.000388 -0.000001 0.000014 -0.000388 -0.000001 0.000014 + Ti 0.001165 0.000001 0.000025 0.001165 0.000001 0.000025 0.001165 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001396 0.000001 0.000022 0.001054 0.000001 0.000016 0.001054 0.000001 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374546 0.000031 0.002545 + 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 + + + => Extinction Parameters: + 0.181478 0.000088 0.005628 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.53 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.85 + => RF2w-factor : 3.11 + => RF -factor : 2.90 + => Chi2(Intens): 1.53 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 8 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001328 0.000001 0.000016 0.001328 0.000001 0.000016 0.001328 0.000001 0.000016 + -0.000389 -0.000001 0.000014 -0.000389 -0.000001 0.000014 -0.000389 -0.000001 0.000014 + Ti 0.001165 0.000001 0.000025 0.001165 0.000001 0.000025 0.001165 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001397 0.000001 0.000022 0.001055 0.000000 0.000016 0.001055 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 0.000833 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374576 0.000030 0.002541 + 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 + + + => Extinction Parameters: + 0.181563 0.000085 0.005620 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.52 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.85 + => RF2w-factor : 3.10 + => RF -factor : 2.90 + => Chi2(Intens): 1.52 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 9 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001329 0.000001 0.000016 0.001329 0.000001 0.000016 0.001329 0.000001 0.000016 + -0.000390 -0.000001 0.000014 -0.000390 -0.000001 0.000014 -0.000390 -0.000001 0.000014 + Ti 0.001166 0.000001 0.000025 0.001166 0.000001 0.000025 0.001166 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001398 0.000001 0.000022 0.001055 0.000000 0.000016 0.001055 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374605 0.000029 0.002537 + 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 + + + => Extinction Parameters: + 0.181645 0.000082 0.005612 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.52 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.84 + => RF2w-factor : 3.10 + => RF -factor : 2.89 + => Chi2(Intens): 1.52 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 10 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001329 0.000001 0.000016 0.001329 0.000001 0.000016 0.001329 0.000001 0.000016 + -0.000391 -0.000001 0.000014 -0.000391 -0.000001 0.000014 -0.000391 -0.000001 0.000014 + Ti 0.001167 0.000001 0.000025 0.001167 0.000001 0.000025 0.001167 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001398 0.000001 0.000022 0.001056 0.000000 0.000016 0.001056 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374632 0.000028 0.002533 + 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 + + + => Extinction Parameters: + 0.181725 0.000079 0.005604 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.51 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.83 + => RF2w-factor : 3.09 + => RF -factor : 2.89 + => Chi2(Intens): 1.51 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 11 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001330 0.000001 0.000016 0.001330 0.000001 0.000016 0.001330 0.000001 0.000016 + -0.000392 -0.000001 0.000014 -0.000392 -0.000001 0.000014 -0.000392 -0.000001 0.000014 + Ti 0.001167 0.000001 0.000025 0.001167 0.000001 0.000025 0.001167 0.000001 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001399 0.000001 0.000022 0.001056 0.000000 0.000016 0.001056 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 0.000834 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374659 0.000027 0.002529 + 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 + + + => Extinction Parameters: + 0.181801 0.000077 0.005597 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.51 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.82 + => RF2w-factor : 3.09 + => RF -factor : 2.88 + => Chi2(Intens): 1.51 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 12 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001331 0.000001 0.000016 0.001331 0.000001 0.000016 0.001331 0.000001 0.000016 + -0.000393 -0.000001 0.000014 -0.000393 -0.000001 0.000014 -0.000393 -0.000001 0.000014 + Ti 0.001167 0.000000 0.000025 0.001167 0.000000 0.000025 0.001167 0.000000 0.000025 + -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 -0.000071 -0.000000 0.000031 + O1 0.001399 0.000001 0.000022 0.001056 0.000000 0.000016 0.001056 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374685 0.000026 0.002525 + 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 + + + => Extinction Parameters: + 0.181876 0.000074 0.005591 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.50 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.82 + => RF2w-factor : 3.08 + => RF -factor : 2.88 + => Chi2(Intens): 1.50 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 13 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001332 0.000001 0.000016 0.001332 0.000001 0.000016 0.001332 0.000001 0.000016 + -0.000394 -0.000001 0.000014 -0.000394 -0.000001 0.000014 -0.000394 -0.000001 0.000014 + Ti 0.001168 0.000000 0.000025 0.001168 0.000000 0.000025 0.001168 0.000000 0.000025 + -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 + O1 0.001400 0.000001 0.000022 0.001057 0.000000 0.000016 0.001057 0.000000 0.000016 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374709 0.000025 0.002522 + 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 + + + => Extinction Parameters: + 0.181947 0.000072 0.005585 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.50 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.81 + => RF2w-factor : 3.08 + => RF -factor : 2.88 + => Chi2(Intens): 1.50 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 14 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001332 0.000001 0.000016 0.001332 0.000001 0.000016 0.001332 0.000001 0.000016 + -0.000395 -0.000001 0.000014 -0.000395 -0.000001 0.000014 -0.000395 -0.000001 0.000014 + Ti 0.001168 0.000000 0.000025 0.001168 0.000000 0.000025 0.001168 0.000000 0.000025 + -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 + O1 0.001401 0.000001 0.000022 0.001057 0.000000 0.000015 0.001057 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 0.000835 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374733 0.000024 0.002519 + 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 + + + => Extinction Parameters: + 0.182017 0.000069 0.005579 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.49 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.81 + => RF2w-factor : 3.07 + => RF -factor : 2.87 + => Chi2(Intens): 1.49 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 15 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001333 0.000001 0.000016 0.001333 0.000001 0.000016 0.001333 0.000001 0.000016 + -0.000396 -0.000001 0.000014 -0.000396 -0.000001 0.000014 -0.000396 -0.000001 0.000014 + Ti 0.001169 0.000000 0.000025 0.001169 0.000000 0.000025 0.001169 0.000000 0.000025 + -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 + O1 0.001401 0.000001 0.000022 0.001058 0.000000 0.000015 0.001058 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374755 0.000023 0.002516 + 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 + + + => Extinction Parameters: + 0.182084 0.000067 0.005574 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.49 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.80 + => RF2w-factor : 3.07 + => RF -factor : 2.87 + => Chi2(Intens): 1.49 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 16 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001333 0.000001 0.000016 0.001333 0.000001 0.000016 0.001333 0.000001 0.000016 + -0.000397 -0.000001 0.000014 -0.000397 -0.000001 0.000014 -0.000397 -0.000001 0.000014 + Ti 0.001169 0.000000 0.000025 0.001169 0.000000 0.000025 0.001169 0.000000 0.000025 + -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 + O1 0.001402 0.000001 0.000022 0.001058 0.000000 0.000015 0.001058 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374777 0.000022 0.002513 + 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 + + + => Extinction Parameters: + 0.182148 0.000065 0.005569 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.48 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.80 + => RF2w-factor : 3.07 + => RF -factor : 2.87 + => Chi2(Intens): 1.49 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 17 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001334 0.000001 0.000016 0.001334 0.000001 0.000016 0.001334 0.000001 0.000016 + -0.000398 -0.000001 0.000014 -0.000398 -0.000001 0.000014 -0.000398 -0.000001 0.000014 + Ti 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 + -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 -0.000071 -0.000000 0.000030 + O1 0.001402 0.000000 0.000022 0.001058 0.000000 0.000015 0.001058 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000017 + O2 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374798 0.000021 0.002511 + 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 + + + => Extinction Parameters: + 0.182211 0.000062 0.005565 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.48 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.79 + => RF2w-factor : 3.06 + => RF -factor : 2.86 + => Chi2(Intens): 1.48 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 18 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001334 0.000001 0.000016 0.001334 0.000001 0.000016 0.001334 0.000001 0.000016 + -0.000398 -0.000001 0.000014 -0.000398 -0.000001 0.000014 -0.000398 -0.000001 0.000014 + Ti 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001403 0.000000 0.000022 0.001059 0.000000 0.000015 0.001059 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 0.000836 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374818 0.000020 0.002509 + 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 + + + => Extinction Parameters: + 0.182271 0.000060 0.005560 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.48 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.79 + => RF2w-factor : 3.06 + => RF -factor : 2.86 + => Chi2(Intens): 1.48 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 19 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001335 0.000001 0.000016 0.001335 0.000001 0.000016 0.001335 0.000001 0.000016 + -0.000399 -0.000001 0.000014 -0.000399 -0.000001 0.000014 -0.000399 -0.000001 0.000014 + Ti 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 0.001170 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001403 0.000000 0.000022 0.001059 0.000000 0.000015 0.001059 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374838 0.000019 0.002506 + 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 + + + => Extinction Parameters: + 0.182329 0.000058 0.005556 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.47 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.78 + => RF2w-factor : 3.05 + => RF -factor : 2.86 + => Chi2(Intens): 1.48 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 20 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001335 0.000000 0.000016 0.001335 0.000000 0.000016 0.001335 0.000000 0.000016 + -0.000400 -0.000001 0.000014 -0.000400 -0.000001 0.000014 -0.000400 -0.000001 0.000014 + Ti 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001403 0.000000 0.000022 0.001059 0.000000 0.000015 0.001059 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374856 0.000019 0.002504 + 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 + + + => Extinction Parameters: + 0.182386 0.000056 0.005553 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.47 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.78 + => RF2w-factor : 3.05 + => RF -factor : 2.85 + => Chi2(Intens): 1.47 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 21 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001336 0.000000 0.000016 0.001336 0.000000 0.000016 0.001336 0.000000 0.000016 + -0.000401 -0.000001 0.000014 -0.000401 -0.000001 0.000014 -0.000401 -0.000001 0.000014 + Ti 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001404 0.000000 0.000022 0.001059 0.000000 0.000015 0.001059 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374874 0.000018 0.002502 + 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 + + + => Extinction Parameters: + 0.182440 0.000054 0.005549 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.47 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.77 + => RF2w-factor : 3.05 + => RF -factor : 2.85 + => Chi2(Intens): 1.47 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 22 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001336 0.000000 0.000016 0.001336 0.000000 0.000016 0.001336 0.000000 0.000016 + -0.000402 -0.000001 0.000014 -0.000402 -0.000001 0.000014 -0.000402 -0.000001 0.000014 + Ti 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 0.001171 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001404 0.000000 0.000022 0.001060 0.000000 0.000015 0.001060 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374891 0.000017 0.002500 + 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 + + + => Extinction Parameters: + 0.182492 0.000052 0.005546 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.47 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.77 + => RF2w-factor : 3.05 + => RF -factor : 2.85 + => Chi2(Intens): 1.47 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 23 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001337 0.000000 0.000016 0.001337 0.000000 0.000016 0.001337 0.000000 0.000016 + -0.000402 -0.000001 0.000014 -0.000402 -0.000001 0.000014 -0.000402 -0.000001 0.000014 + Ti 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001404 0.000000 0.000022 0.001060 0.000000 0.000015 0.001060 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 0.000837 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374908 0.000016 0.002499 + 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 + + + => Extinction Parameters: + 0.182543 0.000051 0.005543 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.46 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.77 + => RF2w-factor : 3.04 + => RF -factor : 2.85 + => Chi2(Intens): 1.46 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 24 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001337 0.000000 0.000016 0.001337 0.000000 0.000016 0.001337 0.000000 0.000016 + -0.000403 -0.000001 0.000014 -0.000403 -0.000001 0.000014 -0.000403 -0.000001 0.000014 + Ti 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001405 0.000000 0.000022 0.001060 0.000000 0.000015 0.001060 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374923 0.000016 0.002497 + 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 + + + => Extinction Parameters: + 0.182592 0.000049 0.005540 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.46 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.76 + => RF2w-factor : 3.04 + => RF -factor : 2.84 + => Chi2(Intens): 1.46 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 25 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 + -0.000404 -0.000001 0.000014 -0.000404 -0.000001 0.000014 -0.000404 -0.000001 0.000014 + Ti 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001405 0.000000 0.000022 0.001060 0.000000 0.000015 0.001060 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374939 0.000015 0.002495 + 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 + + + => Extinction Parameters: + 0.182639 0.000047 0.005538 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.46 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.76 + => RF2w-factor : 3.04 + => RF -factor : 2.84 + => Chi2(Intens): 1.46 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 26 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 + -0.000404 -0.000001 0.000014 -0.000404 -0.000001 0.000014 -0.000404 -0.000001 0.000014 + Ti 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 0.001172 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001405 0.000000 0.000022 0.001061 0.000000 0.000015 0.001061 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374953 0.000015 0.002494 + 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 + + + => Extinction Parameters: + 0.182684 0.000045 0.005535 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.46 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.76 + => RF2w-factor : 3.04 + => RF -factor : 2.84 + => Chi2(Intens): 1.46 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 27 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 0.001338 0.000000 0.000016 + -0.000405 -0.000001 0.000014 -0.000405 -0.000001 0.000014 -0.000405 -0.000001 0.000014 + Ti 0.001173 0.000000 0.000025 0.001173 0.000000 0.000025 0.001173 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001406 0.000000 0.000022 0.001061 0.000000 0.000015 0.001061 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374967 0.000014 0.002493 + 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 + + + => Extinction Parameters: + 0.182728 0.000044 0.005533 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.46 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.76 + => RF2w-factor : 3.03 + => RF -factor : 2.84 + => Chi2(Intens): 1.46 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 28 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 + -0.000406 -0.000001 0.000014 -0.000406 -0.000001 0.000014 -0.000406 -0.000001 0.000014 + Ti 0.001173 0.000000 0.000025 0.001173 0.000000 0.000025 0.001173 0.000000 0.000025 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001406 0.000000 0.000022 0.001061 0.000000 0.000015 0.001061 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374981 0.000013 0.002491 + 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 + + + => Extinction Parameters: + 0.182770 0.000042 0.005531 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.75 + => RF2w-factor : 3.03 + => RF -factor : 2.84 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 29 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 + -0.000406 -0.000001 0.000014 -0.000406 -0.000001 0.000014 -0.000406 -0.000001 0.000014 + Ti 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001406 0.000000 0.000022 0.001061 0.000000 0.000015 0.001061 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.374993 0.000013 0.002490 + 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 + + + => Extinction Parameters: + 0.182811 0.000041 0.005529 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.75 + => RF2w-factor : 3.03 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 30 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 + -0.000407 -0.000001 0.000014 -0.000407 -0.000001 0.000014 -0.000407 -0.000001 0.000014 + Ti 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001407 0.000000 0.000022 0.001061 0.000000 0.000015 0.001061 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 0.000838 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375006 0.000012 0.002489 + 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 + + + => Extinction Parameters: + 0.182850 0.000039 0.005527 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.75 + => RF2w-factor : 3.03 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 31 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 0.001339 0.000000 0.000016 + -0.000408 -0.000001 0.000014 -0.000408 -0.000001 0.000014 -0.000408 -0.000001 0.000014 + Ti 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 0.001173 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001407 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375018 0.000012 0.002488 + 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 + + + => Extinction Parameters: + 0.182888 0.000038 0.005525 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.75 + => RF2w-factor : 3.03 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 32 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 + -0.000408 -0.000001 0.000014 -0.000408 -0.000001 0.000014 -0.000408 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001407 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375029 0.000011 0.002487 + 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 + + + => Extinction Parameters: + 0.182925 0.000037 0.005524 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.74 + => RF2w-factor : 3.03 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 33 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 + -0.000409 -0.000001 0.000014 -0.000409 -0.000001 0.000014 -0.000409 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001407 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375040 0.000011 0.002486 + 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 + + + => Extinction Parameters: + 0.182960 0.000035 0.005522 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.74 + => RF2w-factor : 3.02 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 34 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 0.001340 0.000000 0.000016 + -0.000409 -0.000001 0.000014 -0.000409 -0.000001 0.000014 -0.000409 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375050 0.000010 0.002485 + 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 + + + => Extinction Parameters: + 0.182994 0.000034 0.005521 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.45 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.74 + => RF2w-factor : 3.02 + => RF -factor : 2.83 + => Chi2(Intens): 1.45 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 35 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 + -0.000410 -0.000001 0.000014 -0.000410 -0.000001 0.000014 -0.000410 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375060 0.000010 0.002484 + 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 + + + => Extinction Parameters: + 0.183027 0.000033 0.005519 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.74 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 36 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 + -0.000411 -0.000001 0.000014 -0.000411 -0.000001 0.000014 -0.000411 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375070 0.000010 0.002483 + 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 + + + => Extinction Parameters: + 0.183058 0.000031 0.005518 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.74 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 37 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 + -0.000411 -0.000001 0.000014 -0.000411 -0.000001 0.000014 -0.000411 -0.000001 0.000014 + Ti 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 0.001174 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001062 0.000000 0.000015 0.001062 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375079 0.000009 0.002482 + 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 + + + => Extinction Parameters: + 0.183088 0.000030 0.005517 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 38 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 + -0.000412 -0.000001 0.000014 -0.000412 -0.000001 0.000014 -0.000412 -0.000001 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375088 0.000009 0.002482 + 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 + + + => Extinction Parameters: + 0.183118 0.000029 0.005516 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 39 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 0.001341 0.000000 0.000016 + -0.000412 -0.000001 0.000014 -0.000412 -0.000001 0.000014 -0.000412 -0.000001 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001408 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 0.000839 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375097 0.000009 0.002481 + 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 + + + => Extinction Parameters: + 0.183146 0.000028 0.005515 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 40 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000413 -0.000001 0.000014 -0.000413 -0.000001 0.000014 -0.000413 -0.000001 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375105 0.000008 0.002480 + 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 + + + => Extinction Parameters: + 0.183173 0.000027 0.005514 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 41 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000413 -0.000000 0.000014 -0.000413 -0.000000 0.000014 -0.000413 -0.000000 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375113 0.000008 0.002480 + 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 + + + => Extinction Parameters: + 0.183199 0.000026 0.005513 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.02 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 42 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000414 -0.000000 0.000014 -0.000414 -0.000000 0.000014 -0.000414 -0.000000 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375120 0.000008 0.002479 + 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 + + + => Extinction Parameters: + 0.183224 0.000025 0.005512 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.73 + => RF2w-factor : 3.01 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 43 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000414 -0.000000 0.000014 -0.000414 -0.000000 0.000014 -0.000414 -0.000000 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375127 0.000007 0.002479 + 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 + + + => Extinction Parameters: + 0.183248 0.000024 0.005511 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.82 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 44 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375134 0.000007 0.002478 + 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 + + + => Extinction Parameters: + 0.183272 0.000023 0.005511 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.44 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.44 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 45 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 0.001342 0.000000 0.000016 + -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 + Ti 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 0.001175 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375141 0.000007 0.002478 + 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 + + + => Extinction Parameters: + 0.183294 0.000022 0.005510 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 46 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 + -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 -0.000415 -0.000000 0.000014 + Ti 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001409 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375147 0.000006 0.002477 + 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 + + + => Extinction Parameters: + 0.183316 0.000022 0.005509 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 47 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 + -0.000416 -0.000000 0.000014 -0.000416 -0.000000 0.000014 -0.000416 -0.000000 0.000014 + Ti 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001410 0.000000 0.000022 0.001063 0.000000 0.000015 0.001063 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375153 0.000006 0.002477 + 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 + + + => Extinction Parameters: + 0.183336 0.000021 0.005509 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 48 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 + -0.000416 -0.000000 0.000014 -0.000416 -0.000000 0.000014 -0.000416 -0.000000 0.000014 + Ti 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001410 0.000000 0.000022 0.001064 0.000000 0.000015 0.001064 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375159 0.000006 0.002476 + 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 + + + => Extinction Parameters: + 0.183356 0.000020 0.005508 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 49 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 + -0.000417 -0.000000 0.000014 -0.000417 -0.000000 0.000014 -0.000417 -0.000000 0.000014 + Ti 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + O1 0.001410 0.000000 0.000022 0.001064 0.000000 0.000015 0.001064 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375165 0.000006 0.002476 + 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 + + + => Extinction Parameters: + 0.183376 0.000019 0.005508 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 50 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 0.001343 0.000000 0.000016 + -0.000417 -0.000000 0.000014 -0.000417 -0.000000 0.000014 -0.000417 -0.000000 0.000014 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00264 ---- 0.57735 0.57735 0.57735 + 0.00915 ---- 0.70711 -0.70711 0.00000 + 0.00915 ---- 0.40825 0.40825 -0.81650 + + Isotropic temperature factor Uequiv(A**2): 0.0070 + Isotropic temperature factor Bequiv(A**2): 0.5513 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.05143 ---- 54.736 54.736 54.736 + 0.09566 ---- 45.000 135.000 90.000 + 0.09566 ---- 65.905 65.905 144.736 + + Ti 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 0.001176 0.000000 0.000024 + -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 -0.000072 -0.000000 0.000030 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00536 ---- 0.57735 0.57735 0.57735 + 0.00649 ---- 0.70711 -0.70711 0.00000 + 0.00649 ---- 0.40825 0.40825 -0.81650 + + Isotropic temperature factor Uequiv(A**2): 0.0061 + Isotropic temperature factor Bequiv(A**2): 0.4827 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.07321 ---- 54.736 54.736 54.736 + 0.08056 ---- 45.000 135.000 90.000 + 0.08056 ---- 65.905 65.905 144.736 + + O1 0.001410 0.000000 0.000022 0.001064 0.000000 0.000015 0.001064 0.000000 0.000015 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000370 0.000000 0.000016 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00733 ---- 1.00000 0.00000 0.00000 + 0.00745 ---- 0.00000 0.70711 0.70711 + 0.00360 ---- 0.00000 0.70711 -0.70711 + + Isotropic temperature factor Uequiv(A**2): 0.0061 + Isotropic temperature factor Bequiv(A**2): 0.4840 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.08561 ---- 0.000 90.000 90.000 + 0.08634 ---- 90.000 45.000 45.000 + 0.06004 ---- 90.000 45.000 135.000 + + O2 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 0.000840 0.000000 0.000021 + 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.) + 0.00437 ---- 0.70711 0.70711 0.00000 + 0.00437 ---- 0.70711 -0.70711 0.00000 + 0.00437 ---- 0.00000 0.00000 1.00000 + + Isotropic temperature factor Uequiv(A**2): 0.0044 + Isotropic temperature factor Bequiv(A**2): 0.3449 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.06609 ---- 45.000 45.000 90.000 + 0.06609 ---- 45.000 135.000 90.000 + 0.06609 ---- 90.000 90.000 0.000 + + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.375170 0.000005 0.002476 + 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 + + + => Extinction Parameters: + 0.183394 0.000019 0.005507 + 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 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + + 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----------------------------------------------------- + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + + ----------------------------------------------------------------- + SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: + ----------------------------------------------------------------- + + -> Parameter number 1 : Scale1 0.37517014 ( +/- 0.24755576E-02 ) + -> Parameter number 2 : Ext1 0.18339430 ( +/- 0.55071274E-02 ) + -> Parameter number 3 : bet11_Tb 0.13430299E-02( +/- 0.15528552E-04 ) + -> Parameter number 4 : bet11_O2 0.84028213E-03( +/- 0.20678317E-04 ) + -> Parameter number 5 : bet23_O1 0.37027674E-03( +/- 0.16291277E-04 ) + -> Parameter number 6 : bet12_Tb -0.41712270E-03( +/- 0.13606324E-04 ) + -> Parameter number 7 : bet22_O1 0.10637246E-02( +/- 0.15218869E-04 ) + -> Parameter number 8 : bet11_O1 0.14099176E-02( +/- 0.21850072E-04 ) + -> Parameter number 9 : bet11_Ti 0.11758927E-02( +/- 0.24343724E-04 ) + -> Parameter number 10 : bet12_Ti -0.72436866E-04( +/- 0.29909475E-04 ) + + ------------------------------------------------------------------ + => 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: 0.219 seconds + 0.004 minutes + + => Run finished at: Date: 10/06/2026 Time: 20:22:33.546 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.pcr b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.pcr new file mode 100644 index 000000000..3b865d133 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.pcr @@ -0,0 +1,59 @@ +COMM Tb2Ti2O7, Neutrons, HEiDi@FRMII +! Current global Chi2 (Bragg contrib.) = 1.432 +! Files => DAT-file: tbti, PCR-file: tbti +!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 -3 0 0 0 0 2 0 0 +! +!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 + 50 0.20 0.05 0.05 0.05 0.05 0.0000 0.100000 160.0000 0.000 0.000 +! +! + 10 !Number of refined parameters +!------------------------------------------------------------------------------- +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.7154 +!------------------------------------------------------------------------------- +Tb2Ti2O7 +! +!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More + 4 0 0 0.0 0.0 1.0 0 4 0 0 0 67273.156 0 0 0 +! +! +F d -3 m <--Space group symbol +!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes +! beta11 beta22 beta33 beta12 beta13 beta23 /Codes +Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00134 0.00134 0.00134 -0.00042 -0.00042 -0.00042 + 31.00 31.00 31.00 61.00 61.00 61.00 +Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00118 0.00118 0.00118 -0.00007 -0.00007 -0.00007 + 91.00 91.00 91.00 101.00 101.00 101.00 +O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00141 0.00106 0.00106 0.00000 0.00000 0.00037 + 81.00 71.00 71.00 0.00 0.00 51.00 +O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00084 0.00084 0.00084 0.00000 0.00000 0.00000 + 41.00 41.00 41.00 0.00 0.00 0.00 +!-------> Scale, Extinction and Cell Parameters for Pattern # 1 +! Scale Factors +! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 + 0.3752 0.000 0.000 0.000 0.000 0.000 + 11.00 0.00 0.00 0.00 0.00 0.00 +! Extinction Parameters +! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model + 0.1834 0.000 0.000 0.000 0.000 0.000 0.000 1 + 21.00 0.00 0.00 0.00 0.00 0.00 0.00 +! a b c alpha beta gamma # Cell Info + 10.130000 10.130000 10.130000 90.000000 90.000000 90.000000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +! x-Lambda/2 + 0.00000 + 0.00 +! 2Th1/TOF1 2Th2/TOF2 Pattern to plot + 0.000 160.000 1 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.prf b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.prf new file mode 100644 index 000000000..2d9d3369a --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.prf @@ -0,0 +1,222 @@ + Tb2Ti2O7, Neutrons, HEiDi@FRMII + Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information + 0.08549 194.57 193.18 2.33 0.60 1 1 1 0 + 0.13961 22.63 13.32 1.12 8.29 2 2 0 0 + 0.16370 99.29 96.24 2.56 1.19 3 1 1 0 + 0.17098 219.29 206.77 3.25 3.85 2 2 2 0 + 0.19743 1366.74 1424.56 31.08 -1.86 4 0 0 0 + 0.21515 1381.24 1424.86 24.42 -1.79 3 3 1 0 + 0.24181 272.47 270.11 4.24 0.56 4 2 2 0 + 0.25647 991.51 1004.65 19.20 -0.68 5 1 1 0 + 0.25647 504.59 499.04 7.26 0.76 3 3 3 0 + 0.27921 2167.69 2271.13 37.96 -2.72 4 4 0 0 + 0.29201 369.53 371.57 6.18 -0.33 5 3 1 0 + 0.29615 6.26 0.06 2.89 2.14 4 4 2 0 + 0.31217 339.36 339.33 5.19 0.01 6 2 0 0 + 0.32366 20.24 17.72 2.43 1.04 5 3 3 0 + 0.32741 214.35 206.95 4.04 1.83 6 2 2 0 + 0.34196 375.63 404.55 6.45 -4.48 4 4 4 0 + 0.35249 838.50 841.03 10.59 -0.24 7 1 1 0 + 0.35249 55.12 49.67 5.80 0.94 5 5 1 0 + 0.36936 33.08 26.13 1.73 4.01 6 4 2 0 + 0.37913 764.93 769.03 9.68 -0.42 5 5 3 0 + 0.37913 73.89 73.84 5.66 0.01 7 3 1 0 + 0.39487 1910.44 1892.35 35.87 0.50 8 0 0 0 + 0.40402 2395.73 2451.86 49.65 -1.13 7 3 3 0 + 0.40702 9.86 0.61 3.01 3.07 6 4 4 0 + 0.41882 1217.20 1221.31 14.02 -0.29 6 6 0 0 + 0.41882 1207.90 1204.70 15.38 0.21 8 2 2 0 + 0.42746 324.40 327.25 6.94 -0.41 7 5 1 0 + 0.42746 2023.24 2043.93 19.08 -1.08 5 5 5 0 + 0.43030 172.77 167.27 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0.66037 1452.17 1435.51 21.83 0.76 9 7 7 0 + 0.66037 1245.08 1234.62 14.76 0.71 13 3 1 0 + 0.66037 1511.82 1506.51 25.76 0.21 11 7 3 0 + 0.66221 3.71 3.73 5.29 -0.00 10 8 4 0 + 0.66953 329.08 336.47 7.96 -0.93 12 6 2 0 + 0.67497 992.96 994.45 18.56 -0.08 9 9 5 0 + 0.67497 285.84 286.95 8.01 -0.14 13 3 3 0 + 0.68393 288.26 288.29 8.24 -0.00 8 8 8 0 + 0.68925 194.84 197.82 8.16 -0.37 13 5 1 0 + 0.68925 414.24 427.37 16.79 -0.78 11 7 5 0 + 0.69102 7.24 0.98 6.26 1.00 12 6 4 0 + 0.69803 472.10 481.90 16.35 -0.60 14 2 0 0 + 0.69803 343.79 343.64 16.24 0.01 10 8 6 0 + 0.69803 2714.75 2657.83 39.42 1.44 10 10 0 0 + 0.70325 22.65 15.77 6.38 1.08 13 5 3 0 + 0.70325 467.60 473.23 11.32 -0.50 11 9 1 0 + 0.70498 135.54 136.44 5.69 -0.16 14 2 2 0 + 0.70498 111.30 111.20 5.03 0.02 10 10 2 0 + 0.71186 143.56 146.33 5.69 -0.49 12 8 0 0 + 0.71697 624.42 626.29 12.45 -0.15 11 9 3 0 + 0.71697 533.15 519.04 11.22 1.26 9 9 7 0 + 0.71867 10.46 1.06 6.70 1.40 12 8 2 0 + 0.72542 7.70 1.95 17.72 0.32 12 6 6 0 + 0.72542 2155.88 2095.06 37.84 1.61 10 10 4 0 + 0.72542 105.09 101.27 17.43 0.22 14 4 2 0 + 0.73044 17.28 16.05 9.38 0.13 13 7 1 0 + 0.73044 152.26 151.60 8.72 0.08 11 7 7 0 + 0.73044 587.66 593.30 13.57 -0.42 13 5 5 0 + 0.73873 2.81 0.64 6.37 0.34 12 8 4 0 + 0.74366 21.47 15.35 16.70 0.37 15 1 1 0 + 0.74366 2101.84 2039.43 32.14 1.94 13 7 3 0 + 0.74366 16.97 16.29 17.80 0.04 11 9 5 0 + 0.74529 3.91 0.03 6.96 0.56 10 8 8 0 + 0.74529 6.32 3.36 7.06 0.42 14 4 4 0 + 0.75180 1277.89 1257.94 16.08 1.24 14 6 0 0 + 0.75665 173.79 180.54 6.85 -0.98 15 3 1 0 + 0.75826 148.50 154.39 5.81 -1.01 10 10 6 0 + 0.75826 96.69 100.20 4.78 -0.74 14 6 2 0 + 0.76942 9.29 0.65 11.93 0.72 9 9 9 0 + 0.76942 743.16 743.45 16.08 -0.02 13 7 5 0 + 0.76942 253.03 258.95 14.10 -0.42 11 11 1 0 + 0.76942 801.39 801.59 17.95 -0.01 15 3 3 0 + 0.77100 5.79 5.65 6.45 0.02 12 8 6 0 + 0.77730 799.81 793.69 10.11 0.60 14 6 4 0 + 0.77730 16.61 13.71 6.32 0.46 12 10 2 0 + 0.78198 36.24 30.41 3.74 1.56 11 9 7 0 + 0.78198 0.12 0.02 4.69 0.02 11 11 3 0 + 0.78198 77.65 70.88 11.58 0.59 13 9 1 0 + 0.78198 1196.25 1180.73 20.66 0.75 15 5 1 0 + 0.78973 2281.32 2250.79 48.00 0.64 16 0 0 0 + 0.79435 1012.69 1003.68 19.80 0.45 13 9 3 0 + 0.79435 73.07 68.44 14.12 0.33 15 5 3 0 + 0.79588 4.77 0.08 7.03 0.67 12 10 4 0 + 0.80198 355.81 358.00 8.73 -0.25 16 2 2 0 + 0.80198 708.94 723.99 20.58 -0.73 10 10 8 0 + 0.80198 66.25 61.10 8.04 0.64 14 8 2 0 + 0.80652 338.00 341.03 10.74 -0.28 13 7 7 0 + 0.80652 460.01 458.20 18.07 0.10 11 11 5 0 + 0.80803 142.09 145.38 5.92 -0.56 14 6 6 0 + 0.81404 484.01 471.97 12.20 0.99 16 4 0 0 + 0.81852 67.16 69.38 6.23 -0.36 13 9 5 0 + 0.81852 135.25 145.05 6.64 -1.48 15 5 5 0 + 0.81852 296.35 304.19 7.41 -1.06 15 7 1 0 + 0.82000 0.41 0.66 6.02 -0.04 16 4 2 0 + 0.82000 0.62 2.30 5.96 -0.28 14 8 4 0 + 0.82592 156.60 153.24 6.04 0.56 12 10 6 0 + 0.83034 406.68 410.76 10.92 -0.37 11 9 9 0 + 0.83034 10.05 6.08 11.68 0.34 15 7 3 0 + 0.83764 48.49 43.28 10.04 0.52 12 12 0 0 + 0.83764 889.35 908.09 28.01 -0.67 16 4 4 0 + 0.84199 515.39 516.41 12.12 -0.08 13 11 1 0 + 0.84199 540.72 559.04 12.22 -1.50 11 11 7 0 + 0.84199 547.77 546.59 20.65 0.06 17 1 1 0 + 0.84344 26.26 11.34 8.66 1.72 12 12 2 0 + 0.84919 64.30 60.08 9.41 0.45 14 8 6 0 + 0.84919 7.75 1.80 19.68 0.30 16 6 2 0 + 0.84919 2187.15 2091.92 30.09 3.16 14 10 0 0 + 0.85349 11.65 14.69 8.66 -0.35 13 9 7 0 + 0.85349 50.19 47.19 8.08 0.37 17 3 1 0 + 0.85349 374.31 370.76 8.78 0.40 15 7 5 0 + 0.85349 30.67 22.52 8.11 1.01 13 11 3 0 + 0.85491 100.75 87.45 5.66 2.35 10 10 10 0 + 0.85491 109.67 115.64 5.06 -1.18 14 10 2 0 + 0.86059 504.46 530.06 14.36 -1.78 12 12 4 0 + 0.86483 2.61 3.21 18.57 -0.03 15 9 1 0 + 0.86483 1812.56 1887.98 373.51 -0.20 17 3 3 0 + 0.86624 13.54 3.88 10.24 0.94 12 10 8 0 + 0.86624 4.91 0.84 8.09 0.50 16 6 4 0 + 0.87184 1167.53 1172.63 17.31 -0.29 14 10 4 0 + 0.87602 125.08 121.48 5.44 0.66 17 5 1 0 + 0.87602 218.76 223.40 14.89 -0.31 13 11 5 0 + 0.87602 267.04 265.87 15.48 0.08 15 9 3 0 + 0.88295 471.50 519.06 49.89 -0.95 16 8 0 0 + 0.88708 651.61 652.77 15.25 -0.08 15 7 7 0 + 0.88708 699.38 709.07 19.85 -0.49 17 5 3 0 + 0.88708 196.82 197.51 9.83 -0.07 11 11 9 0 + 0.88845 6.81 0.03 9.11 0.74 12 12 6 0 + 0.88845 17.57 6.75 8.57 1.26 16 8 2 0 + 0.88845 9.33 12.40 7.86 -0.39 14 8 8 0 + 0.89392 200.80 203.06 7.88 -0.29 16 6 6 0 + 0.89392 24.21 7.71 10.32 1.60 18 2 0 0 + 0.89800 118.54 111.77 15.46 0.44 13 9 9 0 + 0.89800 1035.17 1091.18 159.74 -0.35 15 9 5 0 + 0.89935 69.20 69.42 7.32 -0.03 14 10 6 0 + 0.89935 70.07 79.86 11.72 -0.83 18 2 2 0 + 0.90475 34.18 33.46 8.06 0.09 16 8 4 0 + 0.90878 1245.80 1210.21 17.31 2.06 13 11 7 0 + 0.90878 790.69 796.55 16.84 -0.35 13 13 1 0 + 0.90878 1108.84 1118.58 51.56 -0.19 17 7 1 0 + 0.90878 39.71 33.42 15.30 0.41 17 5 5 0 + 0.91546 632.89 639.00 20.81 -0.29 12 10 10 0 + 0.91546 121.22 116.08 8.75 0.59 14 12 2 0 + 0.91546 46.58 36.50 9.90 1.02 18 4 2 0 + 0.91944 340.24 356.93 11.22 -1.49 15 11 1 0 + 0.91944 252.16 261.81 9.36 -1.03 13 13 3 0 + 0.91944 321.90 334.10 13.81 -0.88 17 7 3 0 + 0.92604 408.87 403.25 15.02 0.37 12 12 8 0 + 0.92998 230.57 234.21 8.16 -0.45 15 11 3 0 + 0.92998 211.39 219.61 8.11 -1.01 15 9 7 0 + 0.93129 3.24 7.61 8.50 -0.51 14 12 4 0 + 0.93129 11.47 1.91 9.05 1.06 18 4 4 0 + 0.93129 0.95 0.41 9.37 0.06 16 8 6 0 + 0.93651 386.94 406.10 9.95 -1.93 18 6 0 0 + 0.93651 96.35 97.71 6.48 -0.21 16 10 2 0 + 0.93651 478.71 471.22 12.68 0.59 14 10 8 0 + 0.94040 376.47 394.26 11.22 -1.59 19 1 1 0 + 0.94040 10.50 10.12 10.16 0.04 13 13 5 0 + 0.94040 112.10 105.92 6.68 0.93 11 11 11 0 + 0.94040 9.63 0.19 10.75 0.88 17 7 5 0 + 0.94170 85.24 99.27 14.22 -0.99 18 6 2 0 + 0.95071 4.17 2.85 6.71 0.20 15 11 5 0 + 0.95071 359.45 381.55 11.51 -1.92 17 9 1 0 + 0.95071 427.54 436.63 11.28 -0.81 13 11 9 0 + 0.95071 305.40 322.46 10.86 -1.57 19 3 1 0 + 0.95199 5.45 4.27 10.55 0.11 16 10 4 0 + 0.95709 59.67 62.40 9.11 -0.30 18 6 4 0 + 0.95709 43.39 49.05 9.21 -0.61 14 12 6 0 + 0.96090 48.76 49.90 7.73 -0.15 17 9 3 0 + 0.96090 23.80 25.89 9.19 -0.23 19 3 3 0 + 0.96722 29.31 14.56 12.66 1.16 16 8 8 0 + 0.97099 1176.09 1452.32 414.60 -0.67 13 13 7 0 + 0.97099 0.83 0.44 20.42 0.02 19 5 1 0 + 0.97099 10.99 7.82 8.06 0.39 15 9 9 0 + 0.97099 1601.52 1898.13 628.89 -0.47 17 7 7 0 + 0.97225 14.41 11.32 11.38 0.27 12 12 10 0 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.sum b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.sum new file mode 100644 index 000000000..3ed18e8cf --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_ext-iso_tbti/tbti.sum @@ -0,0 +1,101 @@ + + + ********************************************************** + ** 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: 10/06/2026 Time: 20:22:33.329 + + => PCR file code: tbti + => DAT file code: tbti -> Relative contribution: 1.0000 + => Title: Tb2Ti2O7, Neutrons, HEiDi@FRMII + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios + =>-------> 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: 6.717 g/cm3 + + ==> RESULTS OF REFINEMENT: + + + => No. of fitted parameters: 10 + + +------------------------------------------------------------------------------ + => Phase No. 1 Tb2Ti2O7 F d -3 m +------------------------------------------------------------------------------ + + => No. of reflections for pattern#: 1: 220 + + + ==> ATOM PARAMETERS: + + Name x sx y sy z sz B sB occ. socc. Mult + Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 + Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 + O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 + O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 + + => Anisotropic Betas*1E04 + + Name B11 B22 B33 B12 B13 B23 + sB11 sB22 sB33 sB12 sB13 sB23 + + Tb 13.4 13.4 13.4 -4.2 -4.2 -4.2 + 0.2 0.2 0.2 0.1 0.1 0.1 + Ti 11.8 11.8 11.8 -0.7 -0.7 -0.7 + 0.2 0.2 0.2 0.3 0.3 0.3 + O1 14.1 10.6 10.6 0.0 0.0 3.7 + 0.2 0.2 0.2 0.0 0.0 0.2 + O2 8.4 8.4 8.4 0.0 0.0 0.0 + 0.2 0.2 0.2 0.0 0.0 0.0 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + ==> OVERALL PARAMETERS: + + + + => Scale factors ( 1: 6): + 0.375170 0.002476 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + + + => Extinction parameters: + 0.183394 0.005507 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + + + => Global user-weigthed Chi2 (Bragg contrib.): 1.43 + + ----------------------------------------------------- + R-Factors and Chi2 for Integrated Intensity Pattern # 1 + ----------------------------------------------------- + => Phase: 1 + => RF2 -factor : 2.72 + => RF2w-factor : 3.01 + => RF -factor : 2.81 + => Chi2(Intens): 1.43 + => N_eff Reflect.: 220 with I > 0.00 sigma + + + CPU Time: 0.219 seconds + 0.004 minutes + + => Run finished at: Date: 10/06/2026 Time: 20:22:33.546 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.int b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.int new file mode 100644 index 000000000..73aa7aefe --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.int @@ -0,0 +1,223 @@ +Single crystal data of Tb2Ti2O7 +(3i4,2f12.4,i4) + 0.7930 0 0 + 1 1 1 194.5677 2.3253 1 + 2 2 0 22.6319 1.1233 1 + 3 1 1 99.2917 2.5620 1 + 2 2 2 219.2877 3.2522 1 + 4 0 0 1366.7377 31.0766 1 + 3 3 1 1381.2404 24.4182 1 + 4 2 2 272.4665 4.2351 1 + 5 1 1 991.5085 19.2015 1 + 3 3 3 504.5874 7.2552 1 + 4 4 0 2167.6858 37.9609 1 + 5 3 1 369.5253 6.1847 1 + 4 4 2 6.2608 2.8933 1 + 6 2 0 339.3607 5.1923 1 + 5 3 3 20.2404 2.4298 1 + 6 2 2 214.3519 4.0421 1 + 4 4 4 375.6302 6.4494 1 + 7 1 1 838.4976 10.5859 1 + 5 5 1 55.1172 5.8025 1 + 6 4 2 33.0758 1.7300 1 + 5 5 3 764.9341 9.6838 1 + 7 3 1 73.8851 5.6586 1 + 8 0 0 1910.4371 35.8678 1 + 7 3 3 2395.7312 49.6513 1 + 6 4 4 9.8576 3.0133 1 + 8 2 2 1207.8987 15.3849 1 + 6 6 0 1217.1985 14.0230 1 + 7 5 1 324.4044 6.9411 1 + 5 5 5 2023.2412 19.0822 1 + 6 6 2 172.7699 5.0273 1 + 8 4 0 119.7360 4.1954 1 + 7 5 3 1082.9794 14.7933 1 + 9 1 1 123.3764 9.8873 1 + 6 6 4 656.7704 10.7445 1 + 9 3 1 130.3383 4.7733 1 + 8 4 4 570.3704 7.6292 1 + 9 3 3 1398.5513 18.2014 1 + 7 7 1 1685.6763 14.9738 1 + 7 5 5 107.9908 12.4997 1 + 10 2 0 914.1141 9.7104 1 + 8 6 2 258.0833 9.2406 1 + 7 7 3 588.8738 10.5555 1 + 9 5 1 1016.6021 15.1481 1 + 6 6 6 215.3041 5.8482 1 + 10 2 2 165.5683 6.7319 1 + 9 5 3 263.2697 6.1767 1 + 10 4 2 399.1649 7.1967 1 + 11 1 1 406.6985 7.7410 1 + 7 7 5 9.0443 5.7240 1 + 8 8 0 232.3389 6.1342 1 + 11 3 1 815.0747 11.7547 1 + 9 7 1 645.9863 10.2892 1 + 9 5 5 105.5177 9.3831 1 + 10 6 0 2129.5383 32.0582 1 + 9 7 3 24.8305 3.9317 1 + 11 3 3 111.9623 3.9825 1 + 10 6 2 178.0339 6.2671 1 + 12 0 0 355.9608 7.7594 1 + 8 8 4 451.1190 9.2470 1 + 7 7 7 2409.2754 31.1082 1 + 11 5 1 36.9390 14.7220 1 + 12 2 2 1267.5220 18.7561 1 + 10 6 4 1228.7996 18.9536 1 + 9 7 5 329.1074 7.5867 1 + 11 5 3 224.7773 6.8633 1 + 12 4 0 883.0682 16.7404 1 + 9 9 1 60.6822 3.0033 1 + 8 8 6 12.8220 4.6850 1 + 12 4 2 5.0893 4.8520 1 + 10 8 2 15.7286 4.7639 1 + 11 5 5 1284.8992 17.9016 1 + 13 1 1 91.8083 11.1508 1 + 9 9 3 114.6400 11.1921 1 + 11 7 1 11.3935 12.2606 1 + 10 6 6 107.1723 5.1578 1 + 12 4 4 25.8850 4.0867 1 + 9 7 7 1452.1660 21.8338 1 + 13 3 1 1245.0792 14.7605 1 + 11 7 3 1511.8230 25.7585 1 + 10 8 4 3.7100 5.2924 1 + 12 6 2 329.0760 7.9567 1 + 13 3 3 285.8376 8.0100 1 + 9 9 5 992.9638 18.5608 1 + 8 8 8 288.2571 8.2375 1 + 13 5 1 194.8370 8.1567 1 + 11 7 5 414.2435 16.7881 1 + 12 6 4 7.2439 6.2567 1 + 10 10 0 2714.7458 39.4196 1 + 10 8 6 343.7899 16.2350 1 + 14 2 0 472.1022 16.3500 1 + 13 5 3 22.6495 6.3833 1 + 11 9 1 467.5958 11.3159 1 + 14 2 2 135.5432 5.6885 1 + 10 10 2 111.2981 5.0295 1 + 12 8 0 143.5622 5.6917 1 + 11 9 3 624.4188 12.4461 1 + 9 9 7 533.1500 11.2212 1 + 12 8 2 10.4581 6.7000 1 + 10 10 4 2155.8782 37.8372 1 + 12 6 6 7.6967 17.7236 1 + 14 4 2 105.0912 17.4296 1 + 13 5 5 587.6577 13.5730 1 + 11 7 7 152.2555 8.7189 1 + 13 7 1 17.2751 9.3800 1 + 12 8 4 2.8080 6.3706 1 + 13 7 3 2101.8381 32.1411 1 + 15 1 1 21.4748 16.6965 1 + 11 9 5 16.9701 17.7952 1 + 10 8 8 3.9106 6.9640 1 + 14 4 4 6.3243 7.0625 1 + 14 6 0 1277.8949 16.0800 1 + 15 3 1 173.7919 6.8503 1 + 10 10 6 148.4994 5.8123 1 + 14 6 2 96.6851 4.7807 1 + 13 7 5 743.1557 16.0757 1 + 11 11 1 253.0292 14.1009 1 + 15 3 3 801.3929 17.9500 1 + 9 9 9 9.2930 11.9304 1 + 12 8 6 5.7886 6.4533 1 + 14 6 4 799.8103 10.1130 1 + 12 10 2 16.6109 6.3233 1 + 15 5 1 1196.2526 20.6643 1 + 13 9 1 77.6526 11.5775 1 + 11 11 3 0.1226 4.6880 1 + 11 9 7 36.2448 3.7426 1 + 16 0 0 2281.3190 47.9960 1 + 13 9 3 1012.6861 19.7955 1 + 15 5 3 73.0685 14.1163 1 + 12 10 4 4.7657 7.0300 1 + 10 10 8 708.9425 20.5846 1 + 14 8 2 66.2456 8.0414 1 + 16 2 2 355.8104 8.7275 1 + 13 7 7 338.0038 10.7433 1 + 11 11 5 460.0088 18.0683 1 + 14 6 6 142.0896 5.9235 1 + 16 4 0 484.0079 12.2049 1 + 15 7 1 296.3522 7.4050 1 + 15 5 5 135.2490 6.6400 1 + 13 9 5 67.1565 6.2286 1 + 16 4 2 0.4130 6.0200 1 + 14 8 4 0.6195 5.9567 1 + 12 10 6 156.6047 6.0433 1 + 11 9 9 406.6829 10.9233 1 + 15 7 3 10.0451 11.6751 1 + 16 4 4 889.3516 28.0052 1 + 12 12 0 48.4913 10.0438 1 + 13 11 1 515.3911 12.1189 1 + 11 11 7 540.7250 12.2186 1 + 17 1 1 547.7704 20.6454 1 + 12 12 2 26.2629 8.6633 1 + 14 10 0 2187.1519 30.0916 1 + 16 6 2 7.7465 19.6828 1 + 14 8 6 64.3002 9.4100 1 + 13 9 7 11.6539 8.6633 1 + 17 3 1 50.1850 8.0830 1 + 15 7 5 374.3065 8.7780 1 + 13 11 3 30.6726 8.1080 1 + 14 10 2 109.6739 5.0606 1 + 10 10 10 100.7550 5.6600 1 + 12 12 4 504.4615 14.3566 1 + 17 3 3 1812.5647 373.5117 1 + 15 9 1 2.6081 18.5729 1 + 12 10 8 13.5403 10.2359 1 + 16 6 4 4.9083 8.0900 1 + 14 10 4 1167.5333 17.3067 1 + 13 11 5 218.7551 14.8851 1 + 15 9 3 267.0351 15.4758 1 + 17 5 1 125.0758 5.4433 1 + 16 8 0 471.4993 49.8891 1 + 15 7 7 651.6143 15.2539 1 + 17 5 3 699.3832 19.8546 1 + 11 11 9 196.8183 9.8340 1 + 16 8 2 17.5671 8.5743 1 + 14 8 8 9.3270 7.8625 1 + 12 12 6 6.8138 9.1100 1 + 16 6 6 200.7956 7.8800 1 + 18 2 0 24.2069 10.3216 1 + 15 9 5 1035.1714 159.7362 1 + 13 9 9 118.5448 15.4553 1 + 14 10 6 69.1974 7.3238 1 + 18 2 2 70.0710 11.7222 1 + 16 8 4 34.1798 8.0556 1 + 17 7 1 1108.8405 51.5627 1 + 17 5 5 39.7098 15.3006 1 + 13 11 7 1245.7976 17.3057 1 + 13 13 1 790.6947 16.8371 1 + 14 12 2 121.2231 8.7500 1 + 18 4 2 46.5794 9.9050 1 + 12 10 10 632.8853 20.8124 1 + 13 13 3 252.1584 9.3625 1 + 17 7 3 321.9037 13.8123 1 + 15 11 1 340.2429 11.2167 1 + 12 12 8 408.8684 15.0235 1 + 15 11 3 230.5712 8.1633 1 + 15 9 7 211.3878 8.1100 1 + 16 8 6 0.9510 9.3733 1 + 14 12 4 3.2415 8.4987 1 + 18 4 4 11.4682 9.0500 1 + 14 10 8 478.7053 12.6775 1 + 18 6 0 386.9393 9.9513 1 + 16 10 2 96.3516 6.4755 1 + 17 7 5 9.6315 10.7500 1 + 19 1 1 376.4738 11.2150 1 + 13 13 5 10.4966 10.1580 1 + 11 11 11 112.0977 6.6750 1 + 18 6 2 85.2351 14.2239 1 + 19 3 1 305.3999 10.8567 1 + 17 9 1 359.4543 11.5071 1 + 13 11 9 427.5390 11.2800 1 + 15 11 5 4.1747 6.7067 1 + 16 10 4 5.4459 10.5467 1 + 18 6 4 59.6674 9.1117 1 + 14 12 6 43.3857 9.2075 1 + 19 3 3 23.8039 9.1867 1 + 17 9 3 48.7587 7.7333 1 + 16 8 8 29.3063 12.6552 1 + 17 7 7 1601.5154 628.8915 1 + 13 13 7 1176.0896 414.6018 1 + 19 5 1 0.8334 20.4207 1 + 15 9 9 10.9864 8.0650 1 + 12 12 10 14.4074 11.3800 1 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.out b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.out new file mode 100644 index 000000000..b52104972 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.out @@ -0,0 +1,3758 @@ + + + ********************************************************** + ** 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: 10/06/2026 Time: 23:04:13.334 + + => PCR file code: tbti + => DAT file code: tbti -> Relative contribution: 1.0000 + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios + + ==> INPUT/OUTPUT OPTIONS: + + => Generate new input file *.PCR + + => Number of cycles: 50 + => Relaxation factors ==> for coordinates: 0.05 + => for anisotropic temperature factors: 0.05 + => EPS-value for convergence: 0.2 + => Number of Least-Squares parameters varied: 9 + -------------------------------------------------------------------------------- + => Phase No. 1 + Tb2Ti2O7 + -------------------------------------------------------------------------------- + =>-------> Pattern# 1 + => Integrated intensities or Flipping Ratios as observations for phase: 1 + => Crystal Structure Refinement + + =>-------> Data for PHASE: 1 + => Number of atoms: 4 + => Number of distance constraints: 0 + => Number of angle constraints: 0 + + => Symmetry information on space group: F d -3 m + -> The multiplicity of the general position is: 192 + -> The space group is Centric (-1 at origin) + -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ + -> 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 0.2500 0.2500} + 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.2500 0.0000 0.2500} + 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.2500 0.2500 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) + { 0.2500 0.2500 0.0000} + 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.2500 0.2500} + 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.2500 0.0000 0.2500} + 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} + 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.2500 0.0000 0.2500} + 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.2500 0.2500 0.0000} + 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.2500 0.2500} + 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} + 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.7500 0.0000 0.7500} + 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.7500 0.7500} + 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.7500 0.7500 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) + { 0.7500 0.7500 0.0000} + 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.7500 0.0000 0.7500} + 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.7500 0.7500} + 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 0.7500 0.7500} + 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.7500 0.7500 0.0000} + 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.7500 0.0000 0.7500} + + + Information on Space Group: + --------------------------- + + => Number of Space group: 227 + => Hermann-Mauguin Symbol: F d -3 m + => Hall Symbol: -F 4vw 2vw 3 + => Setting Type: IT (Generated from Hermann-Mauguin symbol) + => Crystal System: Cubic + => Laue Class: m-3m + => Point Group: m-3m + => Bravais Lattice: F + => Lattice Symbol: cF + => Reduced Number of S.O.: 24 + => General multiplicity: 192 + => Centrosymmetry: Centric (-1 at origin) + => Generators (exc. -1&L): 3 + => Asymmetric unit: -0.125 <= x <= 0.375 + -0.125 <= y <= 0.000 + -0.250 <= z <= 0.000 + => Centring vectors: 3 + => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) + => Latt( 3): (0,1/2,1/2) + + => List of all Symmetry Operators and Symmetry Symbols + + => SYMM( 1): x,y,z Symbol: 1 + => SYMM( 2): x,-y+1/4,-z+1/4 Symbol: 2 x,1/8,1/8 + => SYMM( 3): -x+1/4,y,-z+1/4 Symbol: 2 1/8,y,1/8 + => SYMM( 4): -x+1/4,-y+1/4,z Symbol: 2 1/8,1/8,z + => SYMM( 5): y,z,x Symbol: 3- x,x,x + => SYMM( 6): -y+1/4,-z+1/4,x Symbol: 3+ x,-x+1/4,x + => SYMM( 7): y,-z+1/4,-x+1/4 Symbol: 3+ x,x,-x+1/4 + => SYMM( 8): -y+1/4,z,-x+1/4 Symbol: 3- x,-x+1/4,-x+1/4 + => SYMM( 9): z,x,y Symbol: 3+ x,x,x + => SYMM( 10): -z+1/4,x,-y+1/4 Symbol: 3- x,x,-x+1/4 + => SYMM( 11): -z+1/4,-x+1/4,y Symbol: 3+ x,-x+1/4,-x+1/4 + => SYMM( 12): z,-x+1/4,-y+1/4 Symbol: 3- x,-x+1/4,x + => SYMM( 13): y,x,z Symbol: m x,x,z + => SYMM( 14): -y+1/4,x,-z+1/4 Symbol: -4- 1/8,1/8,z; 1/8,1/8,1/8 + => SYMM( 15): y,-x+1/4,-z+1/4 Symbol: -4+ 1/8,1/8,z; 1/8,1/8,1/8 + => SYMM( 16): -y+1/4,-x+1/4,z Symbol: m x,-x+1/4,z + => SYMM( 17): z,y,x Symbol: m x,y,x + => SYMM( 18): -z+1/4,-y+1/4,x Symbol: -4+ 1/8,y,1/8; 1/8,1/8,1/8 + => SYMM( 19): -z+1/4,y,-x+1/4 Symbol: m x,y,-x+1/4 + => SYMM( 20): z,-y+1/4,-x+1/4 Symbol: -4- 1/8,y,1/8; 1/8,1/8,1/8 + => SYMM( 21): x,z,y Symbol: m x,y,y + => SYMM( 22): x,-z+1/4,-y+1/4 Symbol: m x,y,-y+1/4 + => SYMM( 23): -x+1/4,-z+1/4,y Symbol: -4- x,1/8,1/8; 1/8,1/8,1/8 + => SYMM( 24): -x+1/4,z,-y+1/4 Symbol: -4+ x,1/8,1/8; 1/8,1/8,1/8 + => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 + => SYMM( 26): -x,y+3/4,z+3/4 Symbol: g (0,3/4,3/4) 0,y,z + => SYMM( 27): x+3/4,-y,z+3/4 Symbol: g (3/4,0,3/4) x,0,z + => SYMM( 28): x+3/4,y+3/4,-z Symbol: g (3/4,3/4,0) x,y,0 + => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 + => SYMM( 30): y+3/4,z+3/4,-x Symbol: -3+ x,-x+3/4,x-3/2; 3/4,0,-3/4 + => SYMM( 31): -y,z+3/4,x+3/4 Symbol: -3+ x,x+3/2,-x-3/4; -3/4,3/4,0 + => SYMM( 32): y+3/4,-z,x+3/4 Symbol: -3- x,-x-3/4,-x+3/4; 0,-3/4,3/4 + => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 + => SYMM( 34): z+3/4,-x,y+3/4 Symbol: -3- x,x-3/2,-x+3/4; 3/4,-3/4,0 + => SYMM( 35): z+3/4,x+3/4,-y Symbol: -3+ x,-x+3/4,-x-3/4; 0,3/4,-3/4 + => SYMM( 36): -z,x+3/4,y+3/4 Symbol: -3- x,-x-3/4,x+3/2; -3/4,0,3/4 + => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 + => SYMM( 38): y+3/4,-x,z+3/4 Symbol: 4- (0,0,3/4) 3/8,-3/8,z + => SYMM( 39): -y,x+3/4,z+3/4 Symbol: 4+ (0,0,3/4) -3/8,3/8,z + => SYMM( 40): y+3/4,x+3/4,-z Symbol: 2 (3/4,3/4,0) x,x,0 + => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x + => SYMM( 42): z+3/4,y+3/4,-x Symbol: 4+ (0,3/4,0) 3/8,y,-3/8 + => SYMM( 43): z+3/4,-y,x+3/4 Symbol: 2 (3/4,0,3/4) x,0,x + => SYMM( 44): -z,y+3/4,x+3/4 Symbol: 4- (0,3/4,0) -3/8,y,3/8 + => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y + => SYMM( 46): -x,z+3/4,y+3/4 Symbol: 2 (0,3/4,3/4) 0,y,y + => SYMM( 47): x+3/4,z+3/4,-y Symbol: 4- (3/4,0,0) x,3/8,-3/8 + => SYMM( 48): x+3/4,-z,y+3/4 Symbol: 4+ (3/4,0,0) x,-3/8,3/8 + => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) + => SYMM( 50): x+1/2,-y+3/4,-z+1/4 Symbol: 2 (1/2,0,0) x,3/8,1/8 + => SYMM( 51): -x+3/4,y+1/2,-z+1/4 Symbol: 2 (0,1/2,0) 3/8,y,1/8 + => SYMM( 52): -x+3/4,-y+3/4,z Symbol: 2 3/8,3/8,z + => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 + => SYMM( 54): -y+3/4,-z+3/4,x Symbol: 3+ x,-x+3/4,x + => SYMM( 55): y+1/2,-z+3/4,-x+1/4 Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+7/12 + => SYMM( 56): -y+3/4,z+1/2,-x+1/4 Symbol: 3- x,-x+3/4,-x+1/4 + => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 + => SYMM( 58): -z+3/4,x+1/2,-y+1/4 Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+5/12 + => SYMM( 59): -z+3/4,-x+3/4,y Symbol: 3+ x,-x+3/4,-x+3/4 + => SYMM( 60): z+1/2,-x+3/4,-y+1/4 Symbol: 3- x,-x+3/4,x-1/2 + => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z + => SYMM( 62): -y+3/4,x+1/2,-z+1/4 Symbol: -4- 1/8,5/8,z; 1/8,5/8,1/8 + => SYMM( 63): y+1/2,-x+3/4,-z+1/4 Symbol: -4+ 5/8,1/8,z; 5/8,1/8,1/8 + => SYMM( 64): -y+3/4,-x+3/4,z Symbol: m x,-x+3/4,z + => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 + => SYMM( 66): -z+3/4,-y+3/4,x Symbol: -4+ 3/8,y,3/8; 3/8,3/8,3/8 + => SYMM( 67): -z+3/4,y+1/2,-x+1/4 Symbol: g (1/4,1/2,-1/4) x,y,-x+1/2 + => SYMM( 68): z+1/2,-y+3/4,-x+1/4 Symbol: -4- 3/8,y,-1/8; 3/8,3/8,-1/8 + => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 + => SYMM( 70): x+1/2,-z+3/4,-y+1/4 Symbol: g (1/2,1/4,-1/4) x,y,-y+1/2 + => SYMM( 71): -x+3/4,-z+3/4,y Symbol: -4- x,3/8,3/8; 3/8,3/8,3/8 + => SYMM( 72): -x+3/4,z+1/2,-y+1/4 Symbol: -4+ x,3/8,-1/8; 3/8,3/8,-1/8 + => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 + => SYMM( 74): -x+1/2,y+1/4,z+3/4 Symbol: d (0,1/4,3/4) 1/4,y,z + => SYMM( 75): x+1/4,-y+1/2,z+3/4 Symbol: g (1/4,0,3/4) x,1/4,z + => SYMM( 76): x+1/4,y+1/4,-z Symbol: d (1/4,1/4,0) x,y,0 + => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 + => SYMM( 78): y+1/4,z+1/4,-x Symbol: -3+ x,-x+1/4,x-1/2; 1/4,0,-1/4 + => SYMM( 79): -y+1/2,z+1/4,x+3/4 Symbol: -3+ x,x+1,-x+1/4; -1/4,3/4,1/2 + => SYMM( 80): y+1/4,-z+1/2,x+3/4 Symbol: -3- x,-x-1/4,-x+3/4; 0,-1/4,3/4 + => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 + => SYMM( 82): z+1/4,-x+1/2,y+3/4 Symbol: -3- x,x-1,-x+5/4; 3/4,-1/4,1/2 + => SYMM( 83): z+1/4,x+1/4,-y Symbol: -3+ x,-x+1/4,-x-1/4; 0,1/4,-1/4 + => SYMM( 84): -z+1/2,x+1/4,y+3/4 Symbol: -3- x,-x-1/4,x+1; -1/4,0,3/4 + => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 + => SYMM( 86): y+1/4,-x+1/2,z+3/4 Symbol: 4- (0,0,3/4) 3/8,1/8,z + => SYMM( 87): -y+1/2,x+1/4,z+3/4 Symbol: 4+ (0,0,3/4) 1/8,3/8,z + => SYMM( 88): y+1/4,x+1/4,-z Symbol: 2 (1/4,1/4,0) x,x,0 + => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 + => SYMM( 90): z+1/4,y+1/4,-x Symbol: 4+ (0,1/4,0) 1/8,y,-1/8 + => SYMM( 91): z+1/4,-y+1/2,x+3/4 Symbol: 2 (1/2,0,1/2) x,1/4,x+1/4 + => SYMM( 92): -z+1/2,y+1/4,x+3/4 Symbol: 4- (0,1/4,0) -1/8,y,5/8 + => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 + => SYMM( 94): -x+1/2,z+1/4,y+3/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y+1/4 + => SYMM( 95): x+1/4,z+1/4,-y Symbol: 4- (1/4,0,0) x,1/8,-1/8 + => SYMM( 96): x+1/4,-z+1/2,y+3/4 Symbol: 4+ (1/4,0,0) x,-1/8,5/8 + => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) + => SYMM( 98): x+1/2,-y+1/4,-z+3/4 Symbol: 2 (1/2,0,0) x,1/8,3/8 + => SYMM( 99): -x+3/4,y,-z+3/4 Symbol: 2 3/8,y,3/8 + => SYMM(100): -x+3/4,-y+1/4,z+1/2 Symbol: 2 (0,0,1/2) 3/8,1/8,z + => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 + => SYMM(102): -y+3/4,-z+1/4,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+5/12,x+1/6 + => SYMM(103): y+1/2,-z+1/4,-x+3/4 Symbol: 3+ x,x-1/2,-x+3/4 + => SYMM(104): -y+3/4,z,-x+3/4 Symbol: 3- x,-x+3/4,-x+3/4 + => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 + => SYMM(106): -z+3/4,x,-y+3/4 Symbol: 3- x,x,-x+3/4 + => SYMM(107): -z+3/4,-x+1/4,y+1/2 Symbol: 3+ x,-x+1/4,-x+3/4 + => SYMM(108): z+1/2,-x+1/4,-y+3/4 Symbol: 3- (1/3,-1/3,1/3) x,-x+7/12,x-1/6 + => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z + => SYMM(110): -y+3/4,x,-z+3/4 Symbol: -4- 3/8,3/8,z; 3/8,3/8,3/8 + => SYMM(111): y+1/2,-x+1/4,-z+3/4 Symbol: -4+ 3/8,-1/8,z; 3/8,-1/8,3/8 + => SYMM(112): -y+3/4,-x+1/4,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/2,z + => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x + => SYMM(114): -z+3/4,-y+1/4,x+1/2 Symbol: -4+ 1/8,y,5/8; 1/8,1/8,5/8 + => SYMM(115): -z+3/4,y,-x+3/4 Symbol: m x,y,-x+3/4 + => SYMM(116): z+1/2,-y+1/4,-x+3/4 Symbol: -4- 5/8,y,1/8; 5/8,1/8,1/8 + => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 + => SYMM(118): x+1/2,-z+1/4,-y+3/4 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/2 + => SYMM(119): -x+3/4,-z+1/4,y+1/2 Symbol: -4- x,-1/8,3/8; 3/8,-1/8,3/8 + => SYMM(120): -x+3/4,z,-y+3/4 Symbol: -4+ x,3/8,3/8; 3/8,3/8,3/8 + => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 + => SYMM(122): -x+1/2,y+3/4,z+1/4 Symbol: g (0,3/4,1/4) 1/4,y,z + => SYMM(123): x+1/4,-y,z+1/4 Symbol: d (1/4,0,1/4) x,0,z + => SYMM(124): x+1/4,y+3/4,-z+1/2 Symbol: d (1/4,3/4,0) x,y,1/4 + => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 + => SYMM(126): y+1/4,z+3/4,-x+1/2 Symbol: -3+ x,-x+5/4,x-1; 3/4,1/2,-1/4 + => SYMM(127): -y+1/2,z+3/4,x+1/4 Symbol: -3+ x,x+1,-x-1/4; -1/4,3/4,0 + => SYMM(128): y+1/4,-z,x+1/4 Symbol: -3- x,-x-1/4,-x+1/4; 0,-1/4,1/4 + => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 + => SYMM(130): z+1/4,-x,y+1/4 Symbol: -3- x,x-1/2,-x+1/4; 1/4,-1/4,0 + => SYMM(131): z+1/4,x+3/4,-y+1/2 Symbol: -3+ x,-x+3/4,-x-1/4; 0,3/4,-1/4 + => SYMM(132): -z+1/2,x+3/4,y+1/4 Symbol: -3- x,-x+1/4,x+1; -1/4,1/2,3/4 + => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 + => SYMM(134): y+1/4,-x,z+1/4 Symbol: 4- (0,0,1/4) 1/8,-1/8,z + => SYMM(135): -y+1/2,x+3/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,5/8,z + => SYMM(136): y+1/4,x+3/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x+1/4,1/4 + => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 + => SYMM(138): z+1/4,y+3/4,-x+1/2 Symbol: 4+ (0,3/4,0) 3/8,y,1/8 + => SYMM(139): z+1/4,-y,x+1/4 Symbol: 2 (1/4,0,1/4) x,0,x + => SYMM(140): -z+1/2,y+3/4,x+1/4 Symbol: 4- (0,3/4,0) 1/8,y,3/8 + => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 + => SYMM(142): -x+1/2,z+3/4,y+1/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y-1/4 + => SYMM(143): x+1/4,z+3/4,-y+1/2 Symbol: 4- (1/4,0,0) x,5/8,-1/8 + => SYMM(144): x+1/4,-z,y+1/4 Symbol: 4+ (1/4,0,0) x,-1/8,1/8 + => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) + => SYMM(146): x,-y+3/4,-z+3/4 Symbol: 2 x,3/8,3/8 + => SYMM(147): -x+1/4,y+1/2,-z+3/4 Symbol: 2 (0,1/2,0) 1/8,y,3/8 + => SYMM(148): -x+1/4,-y+3/4,z+1/2 Symbol: 2 (0,0,1/2) 1/8,3/8,z + => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 + => SYMM(150): -y+1/4,-z+3/4,x+1/2 Symbol: 3+ x,-x+1/4,x+1/2 + => SYMM(151): y,-z+3/4,-x+3/4 Symbol: 3+ x,x,-x+3/4 + => SYMM(152): -y+1/4,z+1/2,-x+3/4 Symbol: 3- (-1/3,1/3,1/3) x,-x+7/12,-x+5/12 + => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 + => SYMM(154): -z+1/4,x+1/2,-y+3/4 Symbol: 3- x,x+1/2,-x+1/4 + => SYMM(155): -z+1/4,-x+3/4,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+5/12,-x+7/12 + => SYMM(156): z,-x+3/4,-y+3/4 Symbol: 3- x,-x+3/4,x + => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z + => SYMM(158): -y+1/4,x+1/2,-z+3/4 Symbol: -4- -1/8,3/8,z; -1/8,3/8,3/8 + => SYMM(159): y,-x+3/4,-z+3/4 Symbol: -4+ 3/8,3/8,z; 3/8,3/8,3/8 + => SYMM(160): -y+1/4,-x+3/4,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/2,z + => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 + => SYMM(162): -z+1/4,-y+3/4,x+1/2 Symbol: -4+ -1/8,y,3/8; -1/8,3/8,3/8 + => SYMM(163): -z+1/4,y+1/2,-x+3/4 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/2 + => SYMM(164): z,-y+3/4,-x+3/4 Symbol: -4- 3/8,y,3/8; 3/8,3/8,3/8 + => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y + => SYMM(166): x,-z+3/4,-y+3/4 Symbol: m x,y,-y+3/4 + => SYMM(167): -x+1/4,-z+3/4,y+1/2 Symbol: -4- x,1/8,5/8; 1/8,1/8,5/8 + => SYMM(168): -x+1/4,z+1/2,-y+3/4 Symbol: -4+ x,5/8,1/8; 1/8,5/8,1/8 + => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 + => SYMM(170): -x,y+1/4,z+1/4 Symbol: d (0,1/4,1/4) 0,y,z + => SYMM(171): x+3/4,-y+1/2,z+1/4 Symbol: d (3/4,0,1/4) x,1/4,z + => SYMM(172): x+3/4,y+1/4,-z+1/2 Symbol: g (3/4,1/4,0) x,y,1/4 + => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 + => SYMM(174): y+3/4,z+1/4,-x+1/2 Symbol: -3+ x,-x+3/4,x-1; 3/4,0,-1/4 + => SYMM(175): -y,z+1/4,x+1/4 Symbol: -3+ x,x+1/2,-x-1/4; -1/4,1/4,0 + => SYMM(176): y+3/4,-z+1/2,x+1/4 Symbol: -3- x,-x+1/4,-x+5/4; 1/2,-1/4,3/4 + => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 + => SYMM(178): z+3/4,-x+1/2,y+1/4 Symbol: -3- x,x-1,-x+3/4; 3/4,-1/4,0 + => SYMM(179): z+3/4,x+1/4,-y+1/2 Symbol: -3+ x,-x+5/4,-x+1/4; 1/2,3/4,-1/4 + => SYMM(180): -z,x+1/4,y+1/4 Symbol: -3- x,-x-1/4,x+1/2; -1/4,0,1/4 + => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 + => SYMM(182): y+3/4,-x+1/2,z+1/4 Symbol: 4- (0,0,1/4) 5/8,-1/8,z + => SYMM(183): -y,x+1/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,1/8,z + => SYMM(184): y+3/4,x+1/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x-1/4,1/4 + => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 + => SYMM(186): z+3/4,y+1/4,-x+1/2 Symbol: 4+ (0,1/4,0) 5/8,y,-1/8 + => SYMM(187): z+3/4,-y+1/2,x+1/4 Symbol: 2 (1/2,0,1/2) x,1/4,x-1/4 + => SYMM(188): -z,y+1/4,x+1/4 Symbol: 4- (0,1/4,0) -1/8,y,1/8 + => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 + => SYMM(190): -x,z+1/4,y+1/4 Symbol: 2 (0,1/4,1/4) 0,y,y + => SYMM(191): x+3/4,z+1/4,-y+1/2 Symbol: 4- (3/4,0,0) x,3/8,1/8 + => SYMM(192): x+3/4,-z+1/2,y+1/4 Symbol: 4+ (3/4,0,0) x,1/8,3/8 + + => Special Wyckoff Positions for F d -3 m + + Multp Site Representative Coordinates (centring translations excluded) + 96 h 0,y,-y 0,-y+1/4,y+1/4 1/4,y,y+1/4 + 1/4,-y+1/4,-y y,-y,0 -y+1/4,y+1/4,0 + y,y+1/4,1/4 -y+1/4,-y,1/4 -y,0,y + y+1/4,0,-y+1/4 y+1/4,1/4,y -y,1/4,-y+1/4 + y,0,-y -y+1/4,0,y+1/4 y,1/4,y+1/4 + -y+1/4,1/4,-y -y,y,0 y+1/4,-y+1/4,0 + y+1/4,y,1/4 -y,-y+1/4,1/4 0,-y,y + 0,y+1/4,-y+1/4 1/4,y+1/4,y 1/4,-y,-y+1/4 + + 96 g x,x,z x,-x+1/4,-z+1/4 -x+1/4,x,-z+1/4 + -x+1/4,-x+1/4,z x,z,x -x+1/4,-z+1/4,x + x,-z+1/4,-x+1/4 -x+1/4,z,-x+1/4 z,x,x + -z+1/4,x,-x+1/4 -z+1/4,-x+1/4,x z,-x+1/4,-x+1/4 + -x,-x,-z -x,x+3/4,z+3/4 x+3/4,-x,z+3/4 + x+3/4,x+3/4,-z -x,-z,-x x+3/4,z+3/4,-x + -x,z+3/4,x+3/4 x+3/4,-z,x+3/4 -z,-x,-x + z+3/4,-x,x+3/4 z+3/4,x+3/4,-x -z,x+3/4,x+3/4 + + 48 f x,1/8,1/8 -x+1/4,1/8,1/8 1/8,1/8,x + 1/8,1/8,-x+1/4 1/8,x,1/8 1/8,-x+1/4,1/8 + -x,7/8,7/8 x+3/4,7/8,7/8 7/8,7/8,-x + 7/8,7/8,x+3/4 7/8,-x,7/8 7/8,x+3/4,7/8 + + 32 e x,x,x x,-x+1/4,-x+1/4 -x+1/4,x,-x+1/4 + -x+1/4,-x+1/4,x -x,-x,-x -x,x+3/4,x+3/4 + x+3/4,-x,x+3/4 x+3/4,x+3/4,-x + + 16 d 1/2,1/2,1/2 1/2,3/4,3/4 3/4,1/2,3/4 + 3/4,3/4,1/2 + + 16 c 0,0,0 0,1/4,1/4 1/4,0,1/4 + 1/4,1/4,0 + + 8 b 3/8,3/8,3/8 5/8,5/8,5/8 + + 8 a 1/8,1/8,1/8 7/8,7/8,7/8 + + + => Initial parameters ==> + Atom Ntyp X Y Z B occ. in fin Spc Mult + B11 B22 B33 B12 B13 B23 + Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 16 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00101 0.00101 0.00101 -0.00047 -0.00047 -0.00047 + Codes: 31.00000 31.00000 31.00000 61.00000 61.00000 61.00000 + Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 16 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00093 0.00093 0.00093 -0.00016 -0.00016 -0.00016 + Codes: 91.00000 91.00000 91.00000 21.00000 21.00000 21.00000 + O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 48 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00124 0.00080 0.00080 0.00000 0.00000 0.00041 + Codes: 81.00000 71.00000 71.00000 0.00000 0.00000 51.00000 + O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 8 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 + Betas: 0.00062 0.00062 0.00062 0.00000 0.00000 0.00000 + Codes: 41.00000 41.00000 41.00000 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 0.3333 + -> Atom: TB , Chemical element: TB Atomic Mass: 158.9254 + -> Atom: TI , Chemical element: TI Atomic Mass: 47.8670 + -> Atom: O , Chemical element: O Atomic Mass: 15.9994 + -> Atom: O , Chemical element: O Atomic Mass: 15.9994 + => The given value of ATZ is 67273.16 the program has calculated: 67273.16 + The value of ATZ given in the input PCR file will be used for quantitative analysis + => The chemical content of the unit cell is: + 16.0000 TB + 16.0000 TI + 48.0005 O + 8.0002 O + => The normalized site occupation numbers in % are: + 100.0000 Tb : 100.0000 Ti : 100.0010 O1 : 100.0030 O2 + => The density (volumic mass) of the compound is: 6.717 g/cm3 + + =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 + + => Scale factors ( 1: 6) : 0.292500 0.00000 0.00000 0.00000 0.00000 0.00000 + + => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + => Direct cell parameters: 10.1300 10.1300 10.1300 90.0000 90.0000 90.0000 + => Lambda/2 parameters: 0.0000 + + + ==> 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 + + => Extinction parameters: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + + + => Cell constraints according to Laue symmetry: m-3m + + Metric information: + ------------------- + + => Direct cell parameters: + + a = 10.1300 b = 10.1300 c = 10.1300 + alpha = 90.000 beta = 90.000 gamma = 90.000 + Direct Cell Volume = 1039.5093 + + => Reciprocal cell parameters: + + a*= 0.098717 b*= 0.098717 c*= 0.098717 + alpha*= 90.000 beta*= 90.000 gamma*= 90.000 + Reciprocal Cell Volume = 0.00096199 + + => Direct and Reciprocal Metric Tensors: + + GD GR + 102.6169 0.0000 0.0000 0.009745 0.000000 0.000000 + 0.0000 102.6169 0.0000 0.000000 0.009745 0.000000 + 0.0000 0.0000 102.6169 0.000000 0.000000 0.009745 + + => 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 + 10.1300 0.0000 0.0000 0.098717 -0.000000 -0.000000 + 0.0000 10.1300 0.0000 0.000000 0.098717 -0.000000 + 0.0000 0.0000 10.1300 0.000000 0.000000 0.098717 + + Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix + BL_M BL_Minv + 0.098717 0.000000 0.000000 10.1300 -0.0000 -0.0000 + 0.000000 0.098717 -0.000000 0.0000 10.1300 0.0000 + 0.000000 0.000000 0.098717 0.0000 0.0000 10.1300 + => Header of the Integrated Intensity file: + -> Title: Single crystal data of Tb2Ti2O7 + -> Format of data: (3i4,2f12.4,i4) + -> Wavelength (Angstr.): 0.7930 + -> Type of data: F2 and Sig(F2) have been input + -> Reflections included only when F2> 0.0* sF2 + -> Nobserv (I>n*sigma): 220 -> Total Number of reflections: 220 + -> SumF: 3707.9 SumF2: 97624.2 SumF2w: 335127.3 + + => Weighting Scheme: + => Conventional weight: w(H)=1.0/Variance(GobsH) + + => Scattering coefficients from internal table + + => Scattering lengths: + + TB 0.7380 + TI -0.3438 + O 0.5803 + + -------------------------------------------------------------- + SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: + -------------------------------------------------------------- + + -> Parameter number 1 -> Symbolic Name: Scale1 0.29249999 + -> Parameter number 2 -> Symbolic Name: bet12_Ti -0.16000000E-03 + -> Parameter number 3 -> Symbolic Name: bet11_Tb 0.10100000E-02 + -> Parameter number 4 -> Symbolic Name: bet11_O2 0.62000001E-03 + -> Parameter number 5 -> Symbolic Name: bet23_O1 0.41000001E-03 + -> Parameter number 6 -> Symbolic Name: bet12_Tb -0.47000000E-03 + -> Parameter number 7 -> Symbolic Name: bet22_O1 0.79999998E-03 + -> Parameter number 8 -> Symbolic Name: bet11_O1 0.12400000E-02 + -> Parameter number 9 -> Symbolic Name: bet11_Ti 0.92999998E-03 + + + => No optimization for routine tasks + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 1 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 + -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 + Ti 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 + -0.000160 -0.000000 0.000117 -0.000160 -0.000000 0.000117 -0.000160 -0.000000 0.000117 + O1 0.001240 -0.000000 0.000090 0.000799 -0.000001 0.000058 0.000799 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 + O2 0.000620 -0.000000 0.000084 0.000620 -0.000000 0.000084 0.000620 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.292325 -0.000175 0.004398 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.2 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.6 + => RF2w-factor : 11.8 + => RF -factor : 6.53 + => Chi2(Intens): 22.2 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 2 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 + -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 + Ti 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 + -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 + O1 0.001239 -0.000000 0.000090 0.000799 -0.000001 0.000058 0.000799 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 + O2 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.292154 -0.000171 0.004395 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.2 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.6 + => RF2w-factor : 11.8 + => RF -factor : 6.53 + => Chi2(Intens): 22.2 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 3 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001008 -0.000001 0.000057 0.001008 -0.000001 0.000057 0.001008 -0.000001 0.000057 + -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 + Ti 0.000928 -0.000001 0.000099 0.000928 -0.000001 0.000099 0.000928 -0.000001 0.000099 + -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 + O1 0.001239 -0.000000 0.000090 0.000798 -0.000001 0.000058 0.000798 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 + O2 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291988 -0.000166 0.004392 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.2 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.53 + => Chi2(Intens): 22.1 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 4 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 + -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 + Ti 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 + -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 + O1 0.001239 -0.000000 0.000090 0.000798 -0.000001 0.000058 0.000798 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291826 -0.000162 0.004390 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.53 + => Chi2(Intens): 22.1 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 5 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 + -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 + Ti 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 + -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 + O1 0.001238 -0.000000 0.000090 0.000797 -0.000001 0.000058 0.000797 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291668 -0.000158 0.004387 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.1 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 6 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001006 -0.000001 0.000057 0.001006 -0.000001 0.000057 0.001006 -0.000001 0.000057 + -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 + Ti 0.000926 -0.000001 0.000099 0.000926 -0.000001 0.000099 0.000926 -0.000001 0.000099 + -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 + O1 0.001238 -0.000000 0.000090 0.000797 -0.000001 0.000058 0.000797 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291514 -0.000154 0.004385 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.1 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 7 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 + -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 + Ti 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 + -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 + O1 0.001238 -0.000000 0.000090 0.000796 -0.000001 0.000058 0.000796 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291364 -0.000150 0.004382 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.1 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 8 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 + -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 + Ti 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 + -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 + O1 0.001237 -0.000000 0.000090 0.000795 -0.000001 0.000058 0.000795 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291218 -0.000146 0.004380 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 9 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 + -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 + Ti 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 + -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 + O1 0.001237 -0.000000 0.000090 0.000795 -0.000001 0.000058 0.000795 -0.000001 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.291075 -0.000143 0.004378 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 10 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 + -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 + Ti 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 + -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 + O1 0.001237 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290936 -0.000139 0.004376 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.54 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 11 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 + -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 + Ti 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 + -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 + O1 0.001236 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290800 -0.000136 0.004374 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.55 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 12 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 + -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 + Ti 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 + -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 + O1 0.001236 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290668 -0.000132 0.004372 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.55 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 13 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 + -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 + O1 0.001236 -0.000000 0.000090 0.000793 -0.000000 0.000058 0.000793 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290540 -0.000129 0.004371 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.55 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 14 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 + -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 + O1 0.001236 -0.000000 0.000090 0.000793 -0.000000 0.000058 0.000793 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290414 -0.000126 0.004369 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.5 + => RF2w-factor : 11.8 + => RF -factor : 6.55 + => Chi2(Intens): 22.0 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 15 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 + -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 + O1 0.001235 -0.000000 0.000090 0.000792 -0.000000 0.000058 0.000792 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 + O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290292 -0.000122 0.004367 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 22.0 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.56 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 16 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 + -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 + O1 0.001235 -0.000000 0.000090 0.000792 -0.000000 0.000058 0.000792 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290172 -0.000119 0.004366 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.56 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 17 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 + -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 + O1 0.001235 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.290056 -0.000116 0.004364 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.56 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 18 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 + -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 + Ti 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 + -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 + O1 0.001235 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289943 -0.000113 0.004363 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.56 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 19 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 + -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 + O1 0.001234 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289832 -0.000111 0.004362 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.56 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 20 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 + -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 + O1 0.001234 -0.000000 0.000090 0.000790 -0.000000 0.000058 0.000790 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289724 -0.000108 0.004360 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 21 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 + -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 + O1 0.001234 -0.000000 0.000090 0.000790 -0.000000 0.000058 0.000790 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289619 -0.000105 0.004359 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 22 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 + -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 + O1 0.001234 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289517 -0.000102 0.004358 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 23 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 + -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289417 -0.000100 0.004357 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 24 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 + -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289320 -0.000097 0.004356 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 25 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289225 -0.000095 0.004355 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.57 + => Chi2(Intens): 21.9 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 26 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 + -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 + Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289133 -0.000092 0.004354 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.9 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 27 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.289043 -0.000090 0.004353 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 28 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001233 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288955 -0.000088 0.004352 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 29 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001232 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288869 -0.000086 0.004351 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.8 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 30 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 + -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 + O1 0.001232 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288786 -0.000083 0.004350 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 31 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288704 -0.000081 0.004349 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 32 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288625 -0.000079 0.004349 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.58 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 33 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288548 -0.000077 0.004348 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 34 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288472 -0.000075 0.004347 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 35 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288399 -0.000073 0.004346 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 36 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 + -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 + Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288327 -0.000072 0.004346 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.4 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 37 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 + -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288257 -0.000070 0.004345 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 38 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288189 -0.000068 0.004345 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 39 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288123 -0.000066 0.004344 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 40 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001231 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.288058 -0.000065 0.004343 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.59 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 41 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287995 -0.000063 0.004343 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 42 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287934 -0.000061 0.004342 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 43 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287874 -0.000060 0.004342 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 44 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287816 -0.000058 0.004342 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 45 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 + -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287759 -0.000057 0.004341 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 46 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 + -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287703 -0.000055 0.004341 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 47 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 + -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287649 -0.000054 0.004340 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 48 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 + -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287596 -0.000053 0.004340 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 49 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 + -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 + Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 + -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + O1 0.001230 -0.000000 0.000090 0.000782 -0.000000 0.000058 0.000782 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287545 -0.000051 0.004340 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.60 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + => CYCLE No.: 50 + ------------------------------------------------------------------------------------------------------------------------------------ + => Phase 1 Name: Tb2Ti2O7 + ------------------------------------------------------------------------------------------------------------------------------------ + => New parameters, shifts, and standard deviations + + Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. + + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + + Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 + B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 + Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 + -0.000477 -0.000000 0.000052 -0.000477 -0.000000 0.000052 -0.000477 -0.000000 0.000052 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00019 ---- 0.57735 0.57735 0.57735 + 0.00762 ---- 0.70711 -0.70711 0.00000 + 0.00762 ---- 0.40825 0.40825 -0.81650 + + Isotropic temperature factor Uequiv(A**2): 0.0051 + Isotropic temperature factor Bequiv(A**2): 0.4063 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.01385 ---- 54.736 54.736 54.736 + 0.08731 ---- 45.000 135.000 90.000 + 0.08731 ---- 65.905 65.905 144.736 + + Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 + -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00296 ---- 0.57735 0.57735 0.57735 + 0.00561 ---- 0.70711 -0.70711 0.00000 + 0.00561 ---- 0.40825 0.40825 -0.81650 + + Isotropic temperature factor Uequiv(A**2): 0.0047 + Isotropic temperature factor Bequiv(A**2): 0.3735 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.05444 ---- 54.736 54.736 54.736 + 0.07492 ---- 45.000 135.000 90.000 + 0.07492 ---- 65.905 65.905 144.736 + + O1 0.001229 -0.000000 0.000090 0.000782 -0.000000 0.000058 0.000782 -0.000000 0.000058 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + + U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) + 0.00639 ---- 1.00000 0.00000 0.00000 + 0.00621 ---- 0.00000 0.70711 0.70711 + 0.00192 ---- 0.00000 0.70711 -0.70711 + + Isotropic temperature factor Uequiv(A**2): 0.0048 + Isotropic temperature factor Bequiv(A**2): 0.3822 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.07995 ---- 0.000 90.000 90.000 + 0.07881 ---- 90.000 45.000 45.000 + 0.04384 ---- 90.000 45.000 135.000 + + O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + 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.) + 0.00316 ---- 0.50000 0.50000 0.70711 + 0.00316 ---- 0.85355 -0.14645 -0.50000 + 0.00316 ---- 0.14645 -0.85355 0.50000 + + Isotropic temperature factor Uequiv(A**2): 0.0032 + Isotropic temperature factor Bequiv(A**2): 0.2494 + + R.M.S. in ANGSTROMS ------ Angles with A, B, C + 0.05620 ---- 60.000 60.000 45.000 + 0.05620 ---- 31.400 98.421 120.000 + 0.05620 ---- 81.579 148.600 60.000 + + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + => Scale factors ( 1: 6): + 0.287495 -0.000050 0.004339 + 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 + + + => Extinction 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 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + + => Lambda/2 param: + 0.000000 0.000000 0.000000 + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + => ---------> Pattern# 1 + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.61 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + + 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0.00000 0.00000 + 16 10 4 0 1 5.4459 4.9453 0.0000 0.0475 1.00000 0.95199 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 + 18 6 4 0 1 59.6674 59.2245 0.0000 0.0486 1.00000 0.95709 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 + 14 12 6 0 1 43.3857 46.7457 0.0000 -0.3649 1.00000 0.95709 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 + 19 3 3 0 1 23.8039 26.7037 0.0000 -0.3157 1.00000 0.96090 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 + 17 9 3 0 1 48.7587 43.3227 0.0000 0.7029 1.00000 0.96090 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 + 16 8 8 0 1 29.3063 10.1272 0.0000 1.5155 1.00000 0.96722 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 + 17 7 7 0 1 1601.5154 2312.1428 0.0000 -1.1300 1.00000 0.97099 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 + 13 13 7 0 1 1176.0896 1658.7201 0.0000 -1.1641 1.00000 0.97099 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 + 19 5 1 0 1 0.8334 0.0263 0.0000 0.0395 1.00000 0.97099 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 + 15 9 9 0 1 10.9864 13.9478 0.0000 -0.3672 1.00000 0.97099 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 + 12 12 10 0 1 14.4074 12.9147 0.0000 0.1312 1.00000 0.97225 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 : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.61 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + + ----------------------------------------------------------------- + SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: + ----------------------------------------------------------------- + + -> Parameter number 1 : Scale1 0.28749475 ( +/- 0.43391688E-02 ) + -> Parameter number 2 : bet12_Ti -0.16990340E-03( +/- 0.11671735E-03 ) + -> Parameter number 3 : bet11_Tb 0.98991673E-03( +/- 0.57203040E-04 ) + -> Parameter number 4 : bet11_O2 0.60762477E-03( +/- 0.83779523E-04 ) + -> Parameter number 5 : bet23_O1 0.41246481E-03( +/- 0.68263253E-04 ) + -> Parameter number 6 : bet12_Tb -0.47650724E-03( +/- 0.52312142E-04 ) + -> Parameter number 7 : bet22_O1 0.78215479E-03( +/- 0.58365949E-04 ) + -> Parameter number 8 : bet11_O1 0.12294180E-02( +/- 0.90293841E-04 ) + -> Parameter number 9 : bet11_Ti 0.90989727E-03( +/- 0.99163888E-04 ) + + ------------------------------------------------------------------ + => 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: 0.263 seconds + 0.004 minutes + + => Run finished at: Date: 10/06/2026 Time: 23:04:13.596 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.pcr b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.pcr new file mode 100644 index 000000000..0d6b40154 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.pcr @@ -0,0 +1,59 @@ +COMM Tb2Ti2O7, Neutrons, HEiDi@FRMII +! Current global Chi2 (Bragg contrib.) = 21.76 +! Files => DAT-file: tbti, PCR-file: tbti +!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 -3 0 0 0 0 2 0 0 +! +!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 + 50 0.20 0.05 0.05 0.05 0.05 0.0000 0.100000 160.0000 0.000 0.000 +! +! + 9 !Number of refined parameters +!------------------------------------------------------------------------------- +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 11.3135 +!------------------------------------------------------------------------------- +Tb2Ti2O7 +! +!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More + 4 0 0 0.0 0.0 1.0 0 4 0 0 0 67273.156 0 0 0 +! +! +F d -3 m <--Space group symbol +!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes +! beta11 beta22 beta33 beta12 beta13 beta23 /Codes +Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00099 0.00099 0.00099 -0.00048 -0.00048 -0.00048 + 31.00 31.00 31.00 61.00 61.00 61.00 +Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00091 0.00091 0.00091 -0.00017 -0.00017 -0.00017 + 91.00 91.00 91.00 21.00 21.00 21.00 +O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00123 0.00078 0.00078 0.00000 0.00000 0.00041 + 81.00 71.00 71.00 0.00 0.00 51.00 +O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 + 0.00061 0.00061 0.00061 0.00000 0.00000 0.00000 + 41.00 41.00 41.00 0.00 0.00 0.00 +!-------> Scale, Extinction and Cell Parameters for Pattern # 1 +! Scale Factors +! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 + 0.2875 0.000 0.000 0.000 0.000 0.000 + 11.00 0.00 0.00 0.00 0.00 0.00 +! Extinction Parameters +! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model + 0.000 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 + 10.130000 10.130000 10.130000 90.000000 90.000000 90.000000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +! x-Lambda/2 + 0.00000 + 0.00 +! 2Th1/TOF1 2Th2/TOF2 Pattern to plot + 0.000 160.000 1 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.prf b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.prf new file mode 100644 index 000000000..2d89a0902 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.prf @@ -0,0 +1,222 @@ + Tb2Ti2O7, Neutrons, HEiDi@FRMII + Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information + 0.08549 194.57 176.27 2.33 7.87 1 1 1 0 + 0.13961 22.63 10.29 1.12 10.99 2 2 0 0 + 0.16370 99.29 78.38 2.56 8.16 3 1 1 0 + 0.17098 219.29 175.52 3.25 13.46 2 2 2 0 + 0.19743 1366.74 1877.14 31.08 -16.42 4 0 0 0 + 0.21515 1381.24 1811.06 24.42 -17.60 3 3 1 0 + 0.24181 272.47 229.17 4.24 10.22 4 2 2 0 + 0.25647 991.51 1055.16 19.20 -3.32 5 1 1 0 + 0.25647 504.59 453.39 7.26 7.06 3 3 3 0 + 0.27921 2167.69 3243.18 37.96 -28.33 4 4 0 0 + 0.29201 369.53 323.26 6.18 7.48 5 3 1 0 + 0.29615 6.26 0.05 2.89 2.15 4 4 2 0 + 0.31217 339.36 289.28 5.19 9.64 6 2 0 0 + 0.32366 20.24 14.80 2.43 2.24 5 3 3 0 + 0.32741 214.35 173.89 4.04 10.01 6 2 2 0 + 0.34196 375.63 344.39 6.45 4.84 4 4 4 0 + 0.35249 838.50 800.91 10.59 3.55 7 1 1 0 + 0.35249 55.12 39.26 5.80 2.73 5 5 1 0 + 0.36936 33.08 20.28 1.73 7.40 6 4 2 0 + 0.37913 764.93 717.31 9.68 4.92 5 5 3 0 + 0.37913 73.89 58.12 5.66 2.79 7 3 1 0 + 0.39487 1910.44 2211.62 35.87 -8.40 8 0 0 0 + 0.40402 2395.73 3118.11 49.65 -14.55 7 3 3 0 + 0.40702 9.86 0.58 3.01 3.08 6 4 4 0 + 0.41882 1217.20 1227.18 14.02 -0.71 6 6 0 0 + 0.41882 1207.90 1208.57 15.38 -0.04 8 2 2 0 + 0.42746 324.40 286.54 6.94 5.45 7 5 1 0 + 0.42746 2023.24 2370.86 19.08 -18.22 5 5 5 0 + 0.43030 172.77 139.90 5.03 6.54 6 6 2 0 + 0.44147 119.74 98.43 4.20 5.08 8 4 0 0 + 0.44968 1082.98 1064.48 14.79 1.25 7 5 3 0 + 0.44968 123.38 102.87 9.89 2.07 9 1 1 0 + 0.46302 656.77 595.19 10.74 5.73 6 6 4 0 + 0.47085 130.34 108.53 4.77 4.57 9 3 1 0 + 0.48361 570.37 522.34 7.63 6.30 8 4 4 0 + 0.49111 1398.55 1433.27 18.20 -1.91 9 3 3 0 + 0.49111 1685.68 1789.26 14.97 -6.92 7 7 1 0 + 0.49111 107.99 89.48 12.50 1.48 7 5 5 0 + 0.50336 914.11 861.68 9.71 5.40 10 2 0 0 + 0.50336 258.08 217.42 9.24 4.40 8 6 2 0 + 0.51057 1016.60 981.34 15.15 2.33 9 5 1 0 + 0.51057 588.87 549.37 10.56 3.74 7 7 3 0 + 0.51295 165.57 137.47 6.73 4.17 10 2 2 0 + 0.51295 215.30 187.00 5.85 4.84 6 6 6 0 + 0.52931 263.27 226.23 6.18 6.00 9 5 3 0 + 0.54069 399.16 340.42 7.20 8.16 10 4 2 0 + 0.54741 9.04 0.19 5.72 1.55 7 7 5 0 + 0.54741 406.70 366.29 7.74 5.22 11 1 1 0 + 0.55843 232.34 202.68 6.13 4.83 8 8 0 0 + 0.56493 815.07 771.50 11.75 3.71 11 3 1 0 + 0.56493 645.99 602.44 10.29 4.23 9 7 1 0 + 0.56493 105.52 89.99 9.38 1.65 9 5 5 0 + 0.57561 2129.54 2347.20 32.06 -6.79 10 6 0 0 + 0.58193 111.96 95.04 3.98 4.25 11 3 3 0 + 0.58193 24.83 14.65 3.93 2.59 9 7 3 0 + 0.58402 178.03 156.42 6.27 3.45 10 6 2 0 + 0.59230 355.96 314.14 7.76 5.39 12 0 0 0 + 0.59230 451.12 415.23 9.25 3.88 8 8 4 0 + 0.59844 2409.28 2751.70 31.11 -11.01 7 7 7 0 + 0.59844 36.94 29.78 14.72 0.49 11 5 1 0 + 0.60853 1267.52 1256.82 18.76 0.57 12 2 2 0 + 0.60853 1228.80 1208.81 18.95 1.05 10 6 4 0 + 0.61451 329.11 303.38 7.59 3.39 9 7 5 0 + 0.61451 224.78 199.55 6.86 3.68 11 5 3 0 + 0.62434 883.07 871.26 16.74 0.71 12 4 0 0 + 0.63017 60.68 47.93 3.00 4.25 9 9 1 0 + 0.63210 5.09 0.87 4.85 0.87 12 4 2 0 + 0.63210 12.82 1.43 4.68 2.43 8 8 6 0 + 0.63976 15.73 2.38 4.76 2.80 10 8 2 0 + 0.64544 114.64 95.05 11.19 1.75 9 9 3 0 + 0.64544 1284.90 1315.62 17.90 -1.72 11 5 5 0 + 0.64544 91.81 75.35 11.15 1.48 13 1 1 0 + 0.64544 11.39 4.25 12.26 0.58 11 7 1 0 + 0.64733 107.17 92.06 5.16 2.93 10 6 6 0 + 0.65481 25.89 17.52 4.09 2.05 12 4 4 0 + 0.66037 1452.17 1496.20 21.83 -2.02 9 7 7 0 + 0.66037 1245.08 1235.85 14.76 0.63 13 3 1 0 + 0.66037 1511.82 1544.76 25.76 -1.28 11 7 3 0 + 0.66221 3.71 3.82 5.29 -0.02 10 8 4 0 + 0.66953 329.08 295.50 7.96 4.22 12 6 2 0 + 0.67497 992.96 950.38 18.56 2.29 9 9 5 0 + 0.67497 285.84 236.94 8.01 6.10 13 3 3 0 + 0.68393 288.26 240.76 8.24 5.77 8 8 8 0 + 0.68925 194.84 169.65 8.16 3.09 13 5 1 0 + 0.68925 414.24 394.04 16.79 1.20 11 7 5 0 + 0.69102 7.24 0.97 6.26 1.00 12 6 4 0 + 0.69803 472.10 430.89 16.35 2.52 14 2 0 0 + 0.69803 343.79 304.23 16.24 2.44 10 8 6 0 + 0.69803 2714.75 3162.10 39.42 -11.35 10 10 0 0 + 0.70325 22.65 15.40 6.38 1.14 13 5 3 0 + 0.70325 467.60 452.89 11.32 1.30 11 9 1 0 + 0.70498 135.54 127.72 5.69 1.38 14 2 2 0 + 0.70498 111.30 102.22 5.03 1.81 10 10 2 0 + 0.71186 143.56 131.73 5.69 2.08 12 8 0 0 + 0.71697 624.42 600.86 12.45 1.89 11 9 3 0 + 0.71697 533.15 493.29 11.22 3.55 9 9 7 0 + 0.71867 10.46 0.95 6.70 1.42 12 8 2 0 + 0.72542 7.70 2.09 17.72 0.32 12 6 6 0 + 0.72542 2155.88 2338.66 37.84 -4.83 10 10 4 0 + 0.72542 105.09 83.33 17.43 1.25 14 4 2 0 + 0.73044 17.28 9.33 9.38 0.85 13 7 1 0 + 0.73044 152.26 136.03 8.72 1.86 11 7 7 0 + 0.73044 587.66 551.17 13.57 2.69 13 5 5 0 + 0.73873 2.81 0.03 6.37 0.44 12 8 4 0 + 0.74366 21.47 16.08 16.70 0.32 15 1 1 0 + 0.74366 2101.84 2309.41 32.14 -6.46 13 7 3 0 + 0.74366 16.97 17.61 17.80 -0.04 11 9 5 0 + 0.74529 3.91 0.04 6.96 0.56 10 8 8 0 + 0.74529 6.32 3.58 7.06 0.39 14 4 4 0 + 0.75180 1277.89 1264.01 16.08 0.86 14 6 0 0 + 0.75665 173.79 159.15 6.85 2.14 15 3 1 0 + 0.75826 148.50 151.30 5.81 -0.48 10 10 6 0 + 0.75826 96.69 94.44 4.78 0.47 14 6 2 0 + 0.76942 9.29 0.04 11.93 0.78 9 9 9 0 + 0.76942 743.16 722.24 16.08 1.30 13 7 5 0 + 0.76942 253.03 236.35 14.10 1.18 11 11 1 0 + 0.76942 801.39 786.14 17.95 0.85 15 3 3 0 + 0.77100 5.79 5.79 6.45 0.00 12 8 6 0 + 0.77730 799.81 760.72 10.11 3.87 14 6 4 0 + 0.77730 16.61 12.33 6.32 0.68 12 10 2 0 + 0.78198 36.24 31.50 3.74 1.27 11 9 7 0 + 0.78198 0.12 0.14 4.69 -0.00 11 11 3 0 + 0.78198 77.65 61.76 11.58 1.37 13 9 1 0 + 0.78198 1196.25 1224.38 20.66 -1.36 15 5 1 0 + 0.78973 2281.32 2657.82 48.00 -7.84 16 0 0 0 + 0.79435 1012.69 1011.28 19.80 0.07 13 9 3 0 + 0.79435 73.07 67.87 14.12 0.37 15 5 3 0 + 0.79588 4.77 0.11 7.03 0.66 12 10 4 0 + 0.80198 355.81 336.80 8.73 2.18 16 2 2 0 + 0.80198 708.94 680.32 20.58 1.39 10 10 8 0 + 0.80198 66.25 57.37 8.04 1.10 14 8 2 0 + 0.80652 338.00 291.65 10.74 4.31 13 7 7 0 + 0.80652 460.01 437.31 18.07 1.26 11 11 5 0 + 0.80803 142.09 146.49 5.92 -0.74 14 6 6 0 + 0.81404 484.01 424.23 12.20 4.90 16 4 0 0 + 0.81852 67.16 54.16 6.23 2.09 13 9 5 0 + 0.81852 135.25 117.99 6.64 2.60 15 5 5 0 + 0.81852 296.35 289.46 7.41 0.93 15 7 1 0 + 0.82000 0.41 0.65 6.02 -0.04 16 4 2 0 + 0.82000 0.62 2.56 5.96 -0.33 14 8 4 0 + 0.82592 156.60 136.41 6.04 3.34 12 10 6 0 + 0.83034 406.68 403.78 10.92 0.27 11 9 9 0 + 0.83034 10.05 7.17 11.68 0.25 15 7 3 0 + 0.83764 48.49 49.46 10.04 -0.10 12 12 0 0 + 0.83764 889.35 933.15 28.01 -1.56 16 4 4 0 + 0.84199 515.39 504.96 12.12 0.86 13 11 1 0 + 0.84199 540.72 506.97 12.22 2.76 11 11 7 0 + 0.84199 547.77 516.88 20.65 1.50 17 1 1 0 + 0.84344 26.26 11.94 8.66 1.65 12 12 2 0 + 0.84919 64.30 50.22 9.41 1.50 14 8 6 0 + 0.84919 7.75 1.94 19.68 0.30 16 6 2 0 + 0.84919 2187.15 2410.86 30.09 -7.43 14 10 0 0 + 0.85349 11.65 10.12 8.66 0.18 13 9 7 0 + 0.85349 50.19 34.68 8.08 1.92 17 3 1 0 + 0.85349 374.31 354.71 8.78 2.23 15 7 5 0 + 0.85349 30.67 13.96 8.11 2.06 13 11 3 0 + 0.85491 100.75 88.13 5.66 2.23 10 10 10 0 + 0.85491 109.67 118.50 5.06 -1.74 14 10 2 0 + 0.86059 504.46 524.33 14.36 -1.38 12 12 4 0 + 0.86483 2.61 5.18 18.57 -0.14 15 9 1 0 + 0.86483 1812.56 2156.37 373.51 -0.92 17 3 3 0 + 0.86624 13.54 4.20 10.24 0.91 12 10 8 0 + 0.86624 4.91 0.85 8.09 0.50 16 6 4 0 + 0.87184 1167.53 1196.09 17.31 -1.65 14 10 4 0 + 0.87602 125.08 117.51 5.44 1.39 17 5 1 0 + 0.87602 218.76 231.69 14.89 -0.87 13 11 5 0 + 0.87602 267.04 264.35 15.48 0.17 15 9 3 0 + 0.88295 471.50 527.46 49.89 -1.12 16 8 0 0 + 0.88708 651.61 627.17 15.25 1.60 15 7 7 0 + 0.88708 699.38 703.64 19.85 -0.21 17 5 3 0 + 0.88708 196.82 199.05 9.83 -0.23 11 11 9 0 + 0.88845 6.81 0.06 9.11 0.74 12 12 6 0 + 0.88845 17.57 7.21 8.57 1.21 16 8 2 0 + 0.88845 9.33 13.85 7.86 -0.58 14 8 8 0 + 0.89392 200.80 185.88 7.88 1.89 16 6 6 0 + 0.89392 24.21 7.62 10.32 1.61 18 2 0 0 + 0.89800 118.54 100.99 15.46 1.14 13 9 9 0 + 0.89800 1035.17 1175.16 159.74 -0.88 15 9 5 0 + 0.89935 69.20 71.07 7.32 -0.26 14 10 6 0 + 0.89935 70.07 82.06 11.72 -1.02 18 2 2 0 + 0.90475 34.18 38.01 8.06 -0.48 16 8 4 0 + 0.90878 1245.80 1332.60 17.31 -5.02 13 11 7 0 + 0.90878 790.69 792.22 16.84 -0.09 13 13 1 0 + 0.90878 1108.84 1182.92 51.56 -1.44 17 7 1 0 + 0.90878 39.71 25.49 15.30 0.93 17 5 5 0 + 0.91546 632.89 638.59 20.81 -0.27 12 10 10 0 + 0.91546 121.22 112.77 8.75 0.97 14 12 2 0 + 0.91546 46.58 32.54 9.90 1.42 18 4 2 0 + 0.91944 340.24 335.03 11.22 0.46 15 11 1 0 + 0.91944 252.16 244.11 9.36 0.86 13 13 3 0 + 0.91944 321.90 289.95 13.81 2.31 17 7 3 0 + 0.92604 408.87 362.77 15.02 3.07 12 12 8 0 + 0.92998 230.57 221.86 8.16 1.07 15 11 3 0 + 0.92998 211.39 228.08 8.11 -2.06 15 9 7 0 + 0.93129 3.24 8.75 8.50 -0.65 14 12 4 0 + 0.93129 11.47 2.20 9.05 1.02 18 4 4 0 + 0.93129 0.95 0.40 9.37 0.06 16 8 6 0 + 0.93651 386.94 408.34 9.95 -2.15 18 6 0 0 + 0.93651 96.35 86.38 6.48 1.54 16 10 2 0 + 0.93651 478.71 459.36 12.68 1.53 14 10 8 0 + 0.94040 376.47 396.92 11.22 -1.82 19 1 1 0 + 0.94040 10.50 9.04 10.16 0.14 13 13 5 0 + 0.94040 112.10 95.40 6.68 2.50 11 11 11 0 + 0.94040 9.63 1.58 10.75 0.75 17 7 5 0 + 0.94170 85.24 107.24 14.22 -1.55 18 6 2 0 + 0.95071 4.17 1.47 6.71 0.40 15 11 5 0 + 0.95071 359.45 363.86 11.51 -0.38 17 9 1 0 + 0.95071 427.54 454.65 11.28 -2.40 13 11 9 0 + 0.95071 305.40 326.66 10.86 -1.96 19 3 1 0 + 0.95199 5.45 4.95 10.55 0.05 16 10 4 0 + 0.95709 59.67 59.22 9.11 0.05 18 6 4 0 + 0.95709 43.39 46.75 9.21 -0.36 14 12 6 0 + 0.96090 48.76 43.32 7.73 0.70 17 9 3 0 + 0.96090 23.80 26.70 9.19 -0.32 19 3 3 0 + 0.96722 29.31 10.13 12.66 1.52 16 8 8 0 + 0.97099 1176.09 1658.72 414.60 -1.16 13 13 7 0 + 0.97099 0.83 0.03 20.42 0.04 19 5 1 0 + 0.97099 10.99 13.95 8.06 -0.37 15 9 9 0 + 0.97099 1601.52 2312.14 628.89 -1.13 17 7 7 0 + 0.97225 14.41 12.91 11.38 0.13 12 12 10 0 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.sum b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.sum new file mode 100644 index 000000000..4ba85e769 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_noext_tbti/tbti.sum @@ -0,0 +1,101 @@ + + + ********************************************************** + ** 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: 10/06/2026 Time: 23:04:13.334 + + => PCR file code: tbti + => DAT file code: tbti -> Relative contribution: 1.0000 + => Title: Tb2Ti2O7, Neutrons, HEiDi@FRMII + + ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 + + => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios + =>-------> 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: 6.717 g/cm3 + + ==> RESULTS OF REFINEMENT: + + + => No. of fitted parameters: 9 + + +------------------------------------------------------------------------------ + => Phase No. 1 Tb2Ti2O7 F d -3 m +------------------------------------------------------------------------------ + + => No. of reflections for pattern#: 1: 220 + + + ==> ATOM PARAMETERS: + + Name x sx y sy z sz B sB occ. socc. Mult + Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 + Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 + O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 + O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 + + => Anisotropic Betas*1E04 + + Name B11 B22 B33 B12 B13 B23 + sB11 sB22 sB33 sB12 sB13 sB23 + + Tb 9.9 9.9 9.9 -4.8 -4.8 -4.8 + 0.6 0.6 0.6 0.5 0.5 0.5 + Ti 9.1 9.1 9.1 -1.7 -1.7 -1.7 + 1.0 1.0 1.0 1.2 1.2 1.2 + O1 12.3 7.8 7.8 0.0 0.0 4.1 + 0.9 0.6 0.6 0.0 0.0 0.7 + O2 6.1 6.1 6.1 0.0 0.0 0.0 + 0.8 0.8 0.8 0.0 0.0 0.0 + + ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 + + ==> OVERALL PARAMETERS: + + + + => Scale factors ( 1: 6): + 0.287495 0.004339 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + 0.000000 0.000000 + + + => Extinction 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 + 0.000000 0.000000 + + + => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + + ----------------------------------------------------- + R-Factors and Chi2 for Integrated Intensity Pattern # 1 + ----------------------------------------------------- + => Phase: 1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.61 + => Chi2(Intens): 21.8 + => N_eff Reflect.: 220 with I > 0.00 sigma + + + CPU Time: 0.263 seconds + 0.004 minutes + + => Run finished at: Date: 10/06/2026 Time: 23:04:13.596 diff --git a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.cif b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.cif new file mode 100644 index 000000000..391343053 --- /dev/null +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.cif @@ -0,0 +1,467 @@ +############################################################################## +### 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: 11/06/2026 Time: 08:06:27.662 + + +#============================================================================= + data_global +#============================================================================= + +_audit_creation_date 11/06/2026 +_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 +; ' Pr2NiO4' +; +_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_Pr2NiO4 + +#============================================================================= + +# 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 +PR 0.45800 V.F._Sears_Neutron_News_3_26_(1992) +NI 1.03000 V.F._Sears_Neutron_News_3_26_(1992) +O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) + +#============================================================================= + +# 6. CRYSTAL DATA + +_symmetry_cell_setting Orthorhombic +_symmetry_space_group_name_H-M 'F m m m' +_symmetry_space_group_name_Hall '-F 2 2' + +loop_ + _symmetry_equiv_pos_as_xyz +'x,y,z' +'x,-y,-z' +'-x,y,-z' +'-x,-y,z' +'-x,-y,-z' +'-x,y,z' +'x,-y,z' +'x,y,-z' +'x+1/2,y+1/2,z' +'x+1/2,-y+1/2,-z' +'-x+1/2,y+1/2,-z' +'-x+1/2,-y+1/2,z' +'-x+1/2,-y+1/2,-z' +'-x+1/2,y+1/2,z' +'x+1/2,-y+1/2,z' +'x+1/2,y+1/2,-z' +'x+1/2,y,z+1/2' +'x+1/2,-y,-z+1/2' +'-x+1/2,y,-z+1/2' +'-x+1/2,-y,z+1/2' +'-x+1/2,-y,-z+1/2' +'-x+1/2,y,z+1/2' +'x+1/2,-y,z+1/2' +'x+1/2,y,-z+1/2' +'x,y+1/2,z+1/2' +'x,-y+1/2,-z+1/2' +'-x,y+1/2,-z+1/2' +'-x,-y+1/2,z+1/2' +'-x,-y+1/2,-z+1/2' +'-x,y+1/2,z+1/2' +'x,-y+1/2,z+1/2' +'x,y+1/2,-z+1/2' + +_cell_length_a 5.41780 +_cell_length_b 5.41460 +_cell_length_c 12.4834 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 +_cell_volume 366.203 +_cell_formula_units_Z ? +_cell_measurement_temperature ? +_cell_special_details +; ? +; +_cell_measurement_reflns_used ? +_cell_measurement_theta_min ? +_cell_measurement_theta_max ? + +_exptl_crystal_description ? +_exptl_crystal_colour ? +_exptl_crystal_size_max ? +_exptl_crystal_size_mid ? +_exptl_crystal_size_min ? +_exptl_crystal_size_rad ? +_exptl_crystal_density_diffrn ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_method ? +_exptl_crystal_F_000 ? + +# 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 +; ? +; + +_diffrn_ambient_temperature ? +_diffrn_source 'nuclear reactor' +_diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' +_diffrn_radiation_wavelength 0.83020 +_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 + +_diffrn_reflns_number ? +_diffrn_reflns_av_R_equivalents ? +_diffrn_reflns_av_sigmaI/netI ? +_diffrn_reflns_theta_min ? +_diffrn_reflns_theta_max ? +_diffrn_reflns_theta_full ? +_diffrn_measured_fraction_theta_max ? +_diffrn_measured_fraction_theta_full ? +_diffrn_reflns_limit_h_min ? +_diffrn_reflns_limit_h_max ? +_diffrn_reflns_limit_k_min ? +_diffrn_reflns_limit_k_max ? +_diffrn_reflns_limit_l_min ? +_diffrn_reflns_limit_l_max ? +_diffrn_reflns_reduction_process ? + +_diffrn_standards_number ? +_diffrn_standards_interval_count ? +_diffrn_standards_interval_time ? +_diffrn_standards_decay_% ? +loop_ + _diffrn_standard_refln_index_h + _diffrn_standard_refln_index_k + _diffrn_standard_refln_index_l +? ? ? + +#============================================================================= + +# 8. REFINEMENT DATA + +_refine_special_details +; ? +; + +_reflns_number_total ? +_reflns_number_gt ? +_reflns_threshold_expression ? + +_refine_ls_structure_factor_coef ? +_refine_ls_matrix_type ? +_refine_ls_R_I_factor ? +_refine_ls_R_Fsqd_factor ? +_refine_ls_R_factor_all ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_all ? +_refine_ls_wR_factor_ref ? +_refine_ls_goodness_of_fit_all ? +_refine_ls_goodness_of_fit_ref ? +_refine_ls_restrained_S_all ? +_refine_ls_restrained_S_obs ? +_refine_ls_number_reflns ? +_refine_ls_number_parameters ? +_refine_ls_number_restraints ? +_refine_ls_number_constraints ? +_refine_ls_hydrogen_treatment ? +_refine_ls_weighting_scheme ? +_refine_ls_weighting_details ? +_refine_ls_shift/su_max ? +_refine_ls_shift/su_mean ? +_refine_diff_density_max ? +_refine_diff_density_min ? +_refine_ls_extinction_method ? +_refine_ls_extinction_coef ? +_refine_ls_abs_structure_details ? +_refine_ls_abs_structure_Flack ? +_refine_ls_abs_structure_Rogers ? + +# The following items are used to identify the programs used. + +_computing_data_collection ? +_computing_cell_refinement ? +_computing_data_reduction 'DATARED (CFML-v.1)' +_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 + Pr 0.50000 0.50000 0.35973 0.00924 1.00000 Uani Pr + Ni 0.00000 0.00000 0.00000 0.00675 1.00000 Uani Ni + O1 0.25000 0.25000 0.00000 0.01582 1.00000 Uani O + O2 0.00000 0.00000 0.17385 0.01819 0.72297 Uani O + Oi 0.25000 0.25000 0.25000 0.01357 0.07465 Uani O + Od 0.07347 0.07347 0.17349 0.02931 0.07465 Uiso O + +loop_ + _atom_site_aniso_label + _atom_site_aniso_U_11 + _atom_site_aniso_U_22 + _atom_site_aniso_U_33 + _atom_site_aniso_U_12 + _atom_site_aniso_U_13 + _atom_site_aniso_U_23 + _atom_site_aniso_type_symbol + Pr 0.01056 0.01055 0.00663 0.00000 0.00000 0.00000 PR + Ni 0.00416 0.00416 0.01192 0.00000 0.00000 0.00000 NI + O1 0.00744 0.00743 0.03261 -0.0021 0.00000 0.00000 O + O2 0.02552 0.02549 0.00355 0.00000 0.00000 0.00000 O + Oi 0.01536 0.01747 0.00789 0.00000 0.00000 0.00000 O + +# 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/sg-neut-cwl_pr2nio4/prnio.out b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out index 118909690..41dbd4e2e 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 09/06/2026 Time: 12:42:05.090 + Date: 10/06/2026 Time: 20:24:43.737 => PCR file code: prnio => DAT file code: prnio -> Relative contribution: 1.0000 @@ -28,7 +28,7 @@ => Number of Least-Squares parameters varied: 0 -------------------------------------------------------------------------------- => Phase No. 1 - Pr2NiO4:Sr + Pr2NiO4 -------------------------------------------------------------------------------- =>-------> Pattern# 1 => Integrated intensities or Flipping Ratios as observations for phase: 1 @@ -198,7 +198,7 @@ => Scale factors ( 1: 6) : 0.629800E-01 0.00000 0.00000 0.00000 0.00000 0.00000 - => Extinction parameters: 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 5.4178 5.4146 12.4834 90.0000 90.0000 90.0000 => Lambda/2 parameters: 0.0000 @@ -273,7 +273,7 @@ => CYCLE No.: 1 ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Pr2NiO4:Sr + => Phase 1 Name: Pr2NiO4 ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations @@ -313,7 +313,7 @@ => Extinction Parameters: - 0.000105 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 @@ -330,7 +330,7 @@ => ---------> Pattern# 1 => Phase: 1 => RF2 -factor : 3.21 - => RF2w-factor : 4.78 + => RF2w-factor : 4.79 => RF -factor : 2.26 => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma @@ -340,7 +340,7 @@ => Convergence reached at this CYCLE !!!! => Parameter shifts set to zero ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Pr2NiO4:Sr + => Phase 1 Name: Pr2NiO4 ------------------------------------------------------------------------------------------------------------------------------------ => New parameters, shifts, and standard deviations @@ -464,7 +464,7 @@ => Extinction Parameters: - 0.000105 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 @@ -481,221 +481,221 @@ => ---------> Pattern# 1 => Phase: 1 => RF2 -factor : 3.21 - => RF2w-factor : 4.78 + => RF2w-factor : 4.79 => RF -factor : 2.26 => 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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 : 3.21 - => RF2w-factor : 4.78 + => RF2w-factor : 4.79 => RF -factor : 2.26 => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma @@ -744,7 +744,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.156 seconds - 0.003 minutes + CPU Time: 0.109 seconds + 0.002 minutes - => Run finished at: Date: 09/06/2026 Time: 12:42:05.243 + => Run finished at: Date: 10/06/2026 Time: 20:24:43.852 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 a6843d710..187e0066b 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.pcr @@ -1,11 +1,11 @@ -COMM Pr2NiO4:Sr Test of Xtal option of FullProf -! Current global Chi2 (Bragg contrib.) = 10.88 +COMM Pr2NiO4 +! Current global Chi2 (Bragg contrib.) = 10.89 ! 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 -3 0 0 0 0 2 0 0 + 2 0 1 0 1 0 4 0 0 1 0 -1 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 @@ -13,9 +13,9 @@ COMM Pr2NiO4:Sr Test of Xtal option of FullProf ! 0 !Number of refined parameters !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.2093 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.2123 !------------------------------------------------------------------------------- -Pr2NiO4:Sr +Pr2NiO4 ! !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 104343.664 0 0 0 @@ -53,7 +53,7 @@ Od O 0.07347 0.07347 0.17349 2.31435 0.59723 0 0 0 0 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 + 0.000 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 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 77bdcefe7..bd9263756 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.prf @@ -1,110 +1,110 @@ - Pr2NiO4:Sr Test of Xtal option of FullProf + Pr2NiO4 Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 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 + 0.08011 98.93 97.11 1.16 1.57 0 0 2 0 + 0.13656 56.77 57.19 0.57 -0.74 1 1 1 0 + 0.16021 59.10 57.74 0.85 1.61 0 0 4 0 + 0.17743 36.82 35.19 0.45 3.61 1 1 3 0 + 0.18458 175.68 178.73 2.02 -1.51 2 0 0 0 + 0.18469 177.25 178.83 1.44 -1.10 0 2 0 0 + 0.20121 35.95 36.51 0.65 -0.86 2 0 2 0 + 0.20131 36.81 36.56 0.46 0.56 0 2 2 0 + 0.23906 247.55 247.58 1.97 -0.01 1 1 5 0 + 0.24032 709.66 774.18 7.43 -8.68 0 0 6 0 + 0.24441 109.35 107.56 1.39 1.29 2 0 4 0 + 0.24449 110.03 107.48 1.33 1.92 0 2 4 0 + 0.26111 1035.94 984.05 11.20 4.63 2 2 0 0 + 0.27312 125.56 121.61 1.12 3.54 2 2 2 0 + 0.29459 41.75 42.73 0.52 -1.87 3 1 1 0 + 0.29473 42.13 42.73 0.53 -1.13 1 3 1 0 + 0.30302 128.85 133.89 1.63 -3.10 2 0 6 0 + 0.30309 131.52 133.80 1.17 -1.96 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 + 0.31575 66.16 64.29 0.70 2.65 1 3 3 0 + 0.32043 183.91 184.86 2.19 -0.43 0 0 8 0 + 0.35396 186.24 192.82 2.90 -2.27 3 1 5 0 + 0.35407 190.14 192.82 3.13 -0.86 1 3 5 0 + 0.35487 615.24 611.86 8.32 0.41 2 2 6 0 + 0.36915 787.99 797.31 8.39 -1.11 4 0 0 0 + 0.36937 818.96 796.57 6.14 3.65 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 + 0.37775 138.53 140.57 1.79 -1.15 4 0 2 0 + 0.37796 137.75 140.88 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 + 0.40242 79.15 77.74 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 + 0.40968 70.94 68.08 0.81 3.53 3 3 3 0 + 0.41278 86.51 93.66 0.93 -7.70 4 2 0 0 + 0.41292 88.28 93.85 1.44 -3.88 2 4 0 0 + 0.41334 216.20 213.75 1.85 1.33 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 + 0.43989 151.09 160.30 1.40 -6.58 3 3 5 0 + 0.44049 488.22 492.48 5.40 -0.79 4 0 6 0 + 0.44067 481.95 493.06 3.77 -2.95 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 + 0.44278 64.28 66.44 0.76 -2.84 4 2 4 0 + 0.44291 64.70 66.29 0.82 -1.94 2 4 4 0 + 0.45952 378.59 382.31 2.14 -1.73 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 + 0.47229 26.74 27.04 0.53 -0.57 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 + 0.47764 62.20 69.27 1.60 -4.41 4 2 6 0 + 0.47776 64.26 69.12 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 + 0.48064 274.38 274.78 3.24 -0.12 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 + 0.48569 88.19 90.57 0.96 -2.48 5 1 3 0 + 0.48594 85.80 90.56 0.95 -5.00 1 5 3 0 + 0.48882 244.38 234.09 2.95 3.49 4 0 8 0 + 0.48899 235.10 233.70 4.14 0.34 0 4 8 0 + 0.51143 127.14 129.83 1.19 -2.26 5 1 5 0 + 0.51167 127.36 129.84 1.89 -1.31 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 + 0.52222 648.03 668.92 4.99 -4.19 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 + 0.52832 128.65 130.81 1.21 -1.78 4 4 2 0 + 0.52849 292.22 306.02 2.38 -5.80 3 1 11 0 + 0.52856 298.43 306.02 2.43 -3.12 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 + 0.53970 32.83 33.81 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 + 0.54470 45.21 44.88 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 + 0.54698 208.03 214.64 1.98 -3.35 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 + 0.55146 89.94 85.31 0.94 4.95 5 3 3 0 + 0.55161 87.76 85.30 0.93 2.65 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 + 0.56074 74.94 80.11 0.84 -6.16 0 0 14 0 + 0.57426 134.03 136.10 2.22 -0.93 5 3 5 0 + 0.57441 133.73 136.10 1.28 -1.86 3 5 5 0 + 0.57486 400.39 417.00 4.38 -3.79 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 + 0.57527 12.09 12.05 0.61 0.07 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 + 0.58372 566.52 562.00 4.39 1.03 6 2 0 0 + 0.58399 558.98 561.05 4.36 -0.48 2 6 0 0 + 0.58919 135.12 139.31 3.30 -1.27 6 2 2 0 + 0.58946 134.36 139.78 1.29 -4.21 2 6 2 0 + 0.58950 249.58 258.76 2.12 -4.33 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 @@ -115,55 +115,55 @@ 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 + 0.60604 161.26 171.14 2.74 -3.60 4 0 12 0 + 0.60618 161.77 170.84 1.49 -6.09 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 + 0.61268 218.57 208.34 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 + 0.61856 101.98 98.49 1.08 3.23 2 2 14 0 + 0.63125 344.56 349.01 3.99 -1.11 6 2 6 0 + 0.63151 346.21 349.76 5.38 -0.66 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 + 0.64085 116.66 120.26 1.33 -2.70 0 0 16 0 + 0.64465 203.73 213.32 3.28 -2.93 5 1 11 0 + 0.64484 204.74 213.32 1.82 -4.71 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 + 0.65400 23.95 24.27 0.51 -0.63 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 + 0.66356 91.29 96.01 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 + 0.66392 90.23 95.99 0.99 -5.80 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 + 0.66588 222.11 214.87 3.38 2.14 6 2 8 0 + 0.66612 218.34 214.30 4.33 0.93 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 + 0.67135 124.32 112.46 1.99 5.98 4 0 14 0 + 0.67147 121.38 112.69 1.23 7.05 0 4 14 0 + 0.68262 98.73 98.59 1.53 0.09 7 1 5 0 + 0.68280 104.89 104.00 1.59 0.56 5 5 5 0 + 0.68298 99.75 98.60 1.08 1.06 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 + 0.69200 108.60 107.87 1.17 0.63 2 2 16 0 + 0.69331 248.42 248.30 2.45 0.05 1 1 17 0 + 0.69555 204.07 208.38 1.87 -2.31 5 3 11 0 + 0.69567 206.47 208.38 1.89 -1.01 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 @@ -171,18 +171,18 @@ 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 + 0.70782 41.98 41.66 1.19 0.26 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 + 0.70815 44.72 44.33 0.71 0.54 2 6 10 0 + 0.70973 130.24 143.04 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 + 0.71311 69.55 72.08 1.93 -1.32 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 + 0.73088 88.08 88.63 1.05 -0.53 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 @@ -194,7 +194,7 @@ 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 + 0.88117 137.61 135.90 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 + 0.90032 97.21 91.92 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 b5c860b21..854d9a508 100644 --- a/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum +++ b/docs/docs/verification/fullprof/sg-neut-cwl_pr2nio4/prnio.sum @@ -8,11 +8,11 @@ Refinement of X-ray and/or Neutron Data - Date: 09/06/2026 Time: 12:42:05.090 + Date: 10/06/2026 Time: 20:24:43.737 => PCR file code: prnio => DAT file code: prnio -> Relative contribution: 1.0000 - => Title: Pr2NiO4:Sr Test of Xtal option of FullProf + => Title: Pr2NiO4 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 @@ -29,7 +29,7 @@ ------------------------------------------------------------------------------ - => Phase No. 1 Pr2NiO4:Sr F m m m + => Phase No. 1 Pr2NiO4 F m m m ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 198 @@ -79,7 +79,7 @@ => Extinction parameters: - 0.000105 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -95,13 +95,13 @@ ----------------------------------------------------- => Phase: 1 => RF2 -factor : 3.21 - => RF2w-factor : 4.78 + => RF2w-factor : 4.79 => RF -factor : 2.26 => Chi2(Intens): 10.9 => N_eff Reflect.: 198 with I > 0.00 sigma - CPU Time: 0.156 seconds - 0.003 minutes + CPU Time: 0.109 seconds + 0.002 minutes - => Run finished at: Date: 09/06/2026 Time: 12:42:05.243 + => Run finished at: Date: 10/06/2026 Time: 20:24:43.852 diff --git a/docs/docs/verification/index.md b/docs/docs/verification/index.md index 636ff72d5..f26badd1d 100644 --- a/docs/docs/verification/index.md +++ b/docs/docs/verification/index.md @@ -36,33 +36,34 @@ and so on. The list below notes only what is specific to each page. - [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 +- [PbSO₄ `pd-neut-cwl` (pseudo-Voigt)](pd-neut-cwl_pv_pbso4.ipynb) – + Anglesite (PbSO₄, _Pnma_); pseudo-Voigt, no asymmetry. +- [PbSO₄ `pd-neut-cwl` (empirical asymmetry)](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 +- [LaB₆ `pd-neut-cwl` (SyCos/SySin)](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. +- [LaB₆ `pd-neut-cwl` (FCJ asymmetry)](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` (absorption)](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_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. +- [Si `pd-neut-tof` (Jorgensen)](pd-neut-tof_j_si.ipynb) – Silicon (Si, + _Fd-3m_); Jorgensen (back-to-back exponentials with a Gaussian). +- [Si `pd-neut-tof` (Jorgensen–Von Dreele)](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 @@ -71,8 +72,17 @@ and so on. The list below notes only what is specific to each page. ## Single crystal, neutron, constant wavelength -- [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. +- [Pr₂NiO₄ `sg-neut-cwl` (no extinction)](sg-neut-cwl_pr2nio4.ipynb) – + Strontium-doped praseodymium nickelate (Pr₂NiO₄:Sr, K₂NiF₄-type, + _Fmmm_); per-reflection F² against FullProf reference with anisotropic + ADPs. +- [Tb₂Ti₂O₇ `sg-neut-cwl` (no extinction)](sg-neut-cwl_noext_tbti.ipynb) + – Terbium titanate (Tb₂Ti₂O₇, _F d -3 m_); per-reflection F² against a + FullProf-no-extinction reference with anisotropic ADPs. Scale is + initialized from the FullProf and refined. +- [Tb₂Ti₂O₇ `sg-neut-cwl` (isotropic extinction)](sg-neut-cwl_ext-iso_tbti.ipynb) + – Terbium titanate (Tb₂Ti₂O₇, _F d -3 m_); per-reflection F² against + FullProf reference with anisotropic ADPs and empirical extinction. + Cryspy extinction (`becker-coppens`, `gauss`) uses two parameters, + `radius` and `mosaicity`. Only `scale` and `radius` are refined + against FullProf. diff --git a/docs/docs/verification/sg-neut-cwl_ext-iso_tbti.ipynb b/docs/docs/verification/sg-neut-cwl_ext-iso_tbti.ipynb new file mode 100644 index 000000000..413811c6a --- /dev/null +++ b/docs/docs/verification/sg-neut-cwl_ext-iso_tbti.ipynb @@ -0,0 +1,312 @@ +{ + "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": [ + "# Tb₂Ti₂O₇ — neutron single crystal, constant wavelength, isotropic extinction" + ] + }, + { + "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='tbti')\n", + "\n", + "structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol\n", + "\n", + "structure.cell.length_a = 10.130 # FullProf a\n", + "\n", + "# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is\n", + "# set to ``'beta'`` and the dimensionless β components are assigned\n", + "# verbatim. F d -3 m is cubic, so symmetry links the remaining β\n", + "# components; only the independent ones are set. FullProf occupancy folds\n", + "# in the site multiplicity; CIF/EasyDiffraction use 1.0 for a fully\n", + "# occupied site.\n", + "structure.atom_sites.create(\n", + " label='Tb', # FullProf Atom\n", + " type_symbol='Tb', # FullProf Typ\n", + " fract_x=0.5, # FullProf X\n", + " fract_y=0.5, # FullProf Y\n", + " fract_z=0.5, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Tb']\n", + "aniso.adp_11 = 0.00098991673 # FullProf beta11\n", + "aniso.adp_12 = -0.00047650724 # FullProf beta12\n", + "\n", + "structure.atom_sites.create(\n", + " label='Ti', # FullProf Atom\n", + " type_symbol='Ti', # FullProf Typ\n", + " fract_x=0, # FullProf X\n", + " fract_y=0, # FullProf Y\n", + " fract_z=0, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Ti']\n", + "aniso.adp_11 = 0.00090989727 # FullProf beta11\n", + "aniso.adp_12 = -0.00016990340 # FullProf beta12\n", + "\n", + "structure.atom_sites.create(\n", + " label='O1', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.32804, # FullProf X\n", + " fract_y=0.125, # FullProf Y\n", + " fract_z=0.125, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O1']\n", + "aniso.adp_11 = 0.0012294180 # FullProf beta11\n", + "aniso.adp_22 = 0.00078215479 # FullProf beta22\n", + "aniso.adp_23 = 0.00041246481 # FullProf beta23\n", + "\n", + "structure.atom_sites.create(\n", + " label='O2', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.375, # FullProf X\n", + " fract_y=0.375, # FullProf Y\n", + " fract_z=0.375, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O2']\n", + "aniso.adp_11 = 0.00060762477 # FullProf beta11\n", + "\n", + "project.structures.add(structure)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "structure.show_as_cif()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'sg-neut-cwl_ext-iso_tbti'\n", + "FULLPROF_OUT_FILE = 'tbti.out'\n", + "FULLPROF_SCALE = 0.37517014 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda\n", + "# cryspy uses Becker-Coppens isotropic extinction, not the one from\n", + "# FullProf\n", + "EXTINCTION_RADIUS = 10.0\n", + "EXTINCTION_MOSAICITY = 35000.0\n", + "\n", + "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "## Create the experiment" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "experiment = ExperimentFactory.from_scratch(\n", + " name='tbti',\n", + " sample_form='single crystal',\n", + " beam_mode='constant wavelength',\n", + " radiation_probe='neutron',\n", + " scattering_type='bragg',\n", + ")\n", + "experiment.linked_crystal.id = 'tbti'\n", + "experiment.linked_crystal.scale = FULLPROF_SCALE\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "experiment.extinction.type = 'becker-coppens'\n", + "experiment.extinction.model = 'gauss'\n", + "experiment.extinction.radius.value = EXTINCTION_RADIUS\n", + "experiment.extinction.mosaicity.value = EXTINCTION_MOSAICITY\n", + "\n", + "verify.set_reference_reflections(experiment, f2calc)\n", + "\n", + "project.experiments.add(experiment)" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "## ed-cryspy VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy')\n", + "reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy)\n", + "\n", + "project.display.reflection_comparison(\n", + " 'tbti',\n", + " reference=reference,\n", + " candidate=candidate,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "14", + "metadata": {}, + "source": [ + "## Fit ed-cryspy to FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "15", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.calculator.type = 'cryspy'\n", + "\n", + "experiment.linked_crystal.scale.free = True\n", + "experiment.extinction.radius.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", + " 'tbti',\n", + " reference=reference_refined,\n", + " candidate=candidate_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy (scale + ext radius)',\n", + ")\n", + "\n", + "verify.report_refinement_closeness(\n", + " reference,\n", + " candidate,\n", + " candidate_refined,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "16", + "metadata": {}, + "source": [ + "## Agreement check" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "17", + "metadata": {}, + "outputs": [], + "source": [ + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', reference_refined, candidate_refined),\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/sg-neut-cwl_ext-iso_tbti.py b/docs/docs/verification/sg-neut-cwl_ext-iso_tbti.py new file mode 100644 index 000000000..6628b683c --- /dev/null +++ b/docs/docs/verification/sg-neut-cwl_ext-iso_tbti.py @@ -0,0 +1,176 @@ +# %% [markdown] +# # Tb₂Ti₂O₇ — neutron single crystal, constant wavelength, isotropic extinction + +# %% +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='tbti') + +structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol + +structure.cell.length_a = 10.130 # FullProf a + +# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is +# set to ``'beta'`` and the dimensionless β components are assigned +# verbatim. F d -3 m is cubic, so symmetry links the remaining β +# components; only the independent ones are set. FullProf occupancy folds +# in the site multiplicity; CIF/EasyDiffraction use 1.0 for a fully +# occupied site. +structure.atom_sites.create( + label='Tb', # FullProf Atom + type_symbol='Tb', # FullProf Typ + fract_x=0.5, # FullProf X + fract_y=0.5, # FullProf Y + fract_z=0.5, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Tb'] +aniso.adp_11 = 0.00098991673 # FullProf beta11 +aniso.adp_12 = -0.00047650724 # FullProf beta12 + +structure.atom_sites.create( + label='Ti', # FullProf Atom + type_symbol='Ti', # FullProf Typ + fract_x=0, # FullProf X + fract_y=0, # FullProf Y + fract_z=0, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Ti'] +aniso.adp_11 = 0.00090989727 # FullProf beta11 +aniso.adp_12 = -0.00016990340 # FullProf beta12 + +structure.atom_sites.create( + label='O1', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.32804, # FullProf X + fract_y=0.125, # FullProf Y + fract_z=0.125, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O1'] +aniso.adp_11 = 0.0012294180 # FullProf beta11 +aniso.adp_22 = 0.00078215479 # FullProf beta22 +aniso.adp_23 = 0.00041246481 # FullProf beta23 + +structure.atom_sites.create( + label='O2', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.375, # FullProf X + fract_y=0.375, # FullProf Y + fract_z=0.375, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O2'] +aniso.adp_11 = 0.00060762477 # FullProf beta11 + +project.structures.add(structure) + +# %% +structure.show_as_cif() + +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'sg-neut-cwl_ext-iso_tbti' +FULLPROF_OUT_FILE = 'tbti.out' +FULLPROF_SCALE = 0.37517014 # FullProf Scale +FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda +# cryspy uses Becker-Coppens isotropic extinction, not the one from +# FullProf +EXTINCTION_RADIUS = 10.0 +EXTINCTION_MOSAICITY = 35000.0 + +f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) + +# %% [markdown] +# ## Create the experiment + +# %% +experiment = ExperimentFactory.from_scratch( + name='tbti', + sample_form='single crystal', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='bragg', +) +experiment.linked_crystal.id = 'tbti' +experiment.linked_crystal.scale = FULLPROF_SCALE +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH +experiment.extinction.type = 'becker-coppens' +experiment.extinction.model = 'gauss' +experiment.extinction.radius.value = EXTINCTION_RADIUS +experiment.extinction.mosaicity.value = EXTINCTION_MOSAICITY + +verify.set_reference_reflections(experiment, f2calc) + +project.experiments.add(experiment) + +# %% [markdown] +# ## ed-cryspy VS FullProf + +# %% +calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy') +reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy) + +project.display.reflection_comparison( + 'tbti', + reference=reference, + candidate=candidate, + reference_label='FullProf', + candidate_label='ed-cryspy', +) + +# %% [markdown] +# ## Fit ed-cryspy to FullProf + +# %% +experiment.calculator.type = 'cryspy' + +experiment.linked_crystal.scale.free = True +experiment.extinction.radius.free = True + +project.analysis.fit() +project.display.fit.results() + +calc_ed_cryspy_refined = verify.calculate_reflections(project, experiment, 'cryspy') +reference_refined, candidate_refined = verify.align_reflections(f2calc, calc_ed_cryspy_refined) + +project.display.reflection_comparison( + 'tbti', + reference=reference_refined, + candidate=candidate_refined, + reference_label='FullProf', + candidate_label='ed-cryspy (scale + ext radius)', +) + +verify.report_refinement_closeness( + reference, + candidate, + candidate_refined, +) + +# %% [markdown] +# ## Agreement check + +# %% +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', reference_refined, candidate_refined), + ], + raise_on_failure=False, +) diff --git a/docs/docs/verification/sg-neut-cwl_noext_tbti.ipynb b/docs/docs/verification/sg-neut-cwl_noext_tbti.ipynb new file mode 100644 index 000000000..e44d2c79a --- /dev/null +++ b/docs/docs/verification/sg-neut-cwl_noext_tbti.ipynb @@ -0,0 +1,304 @@ +{ + "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": [ + "# Tb₂Ti₂O₇ — neutron single crystal, constant wavelength, no extinction" + ] + }, + { + "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='tbti')\n", + "\n", + "structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol\n", + "\n", + "structure.cell.length_a = 10.130 # FullProf a\n", + "\n", + "# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is\n", + "# set to ``'beta'`` and the dimensionless β components are assigned\n", + "# verbatim. F d -3 m is cubic, so site symmetry links the remaining β\n", + "# components and only the independent ones are set. FullProf occupancy is\n", + "# the site multiplicity over the general multiplicity; CIF/EasyDiffraction\n", + "# use 1.0 for a fully occupied site.\n", + "structure.atom_sites.create(\n", + " label='Tb', # FullProf Atom\n", + " type_symbol='Tb', # FullProf Typ\n", + " fract_x=0.5, # FullProf X\n", + " fract_y=0.5, # FullProf Y\n", + " fract_z=0.5, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Tb']\n", + "aniso.adp_11 = 0.00098991673 # FullProf beta11\n", + "aniso.adp_12 = -0.00047650724 # FullProf beta12\n", + "\n", + "structure.atom_sites.create(\n", + " label='Ti', # FullProf Atom\n", + " type_symbol='Ti', # FullProf Typ\n", + " fract_x=0, # FullProf X\n", + " fract_y=0, # FullProf Y\n", + " fract_z=0, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Ti']\n", + "aniso.adp_11 = 0.00090989727 # FullProf beta11\n", + "aniso.adp_12 = -0.00016990340 # FullProf beta12\n", + "\n", + "structure.atom_sites.create(\n", + " label='O1', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.32804, # FullProf X\n", + " fract_y=0.125, # FullProf Y\n", + " fract_z=0.125, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O1']\n", + "aniso.adp_11 = 0.0012294180 # FullProf beta11\n", + "aniso.adp_22 = 0.00078215479 # FullProf beta22\n", + "aniso.adp_23 = 0.00041246481 # FullProf beta23\n", + "\n", + "structure.atom_sites.create(\n", + " label='O2', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.375, # FullProf X\n", + " fract_y=0.375, # FullProf Y\n", + " fract_z=0.375, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O2']\n", + "aniso.adp_11 = 0.00060762477 # FullProf beta11\n", + "\n", + "project.structures.add(structure)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7", + "metadata": {}, + "outputs": [], + "source": [ + "structure.show_as_cif()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, + "source": [ + "## Load the FullProf reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9", + "metadata": {}, + "outputs": [], + "source": [ + "FULLPROF_PROJECT_DIR = 'sg-neut-cwl_noext_tbti'\n", + "FULLPROF_OUT_FILE = 'tbti.out'\n", + "FULLPROF_SCALE = 0.28749475 # FullProf Scale\n", + "FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda\n", + "\n", + "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)" + ] + }, + { + "cell_type": "markdown", + "id": "10", + "metadata": {}, + "source": [ + "## Create the experiment" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11", + "metadata": {}, + "outputs": [], + "source": [ + "experiment = ExperimentFactory.from_scratch(\n", + " name='tbti',\n", + " sample_form='single crystal',\n", + " beam_mode='constant wavelength',\n", + " radiation_probe='neutron',\n", + " scattering_type='bragg',\n", + ")\n", + "\n", + "experiment.linked_crystal.id = 'tbti'\n", + "experiment.linked_crystal.scale = FULLPROF_SCALE\n", + "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "\n", + "verify.set_reference_reflections(experiment, f2calc)\n", + "\n", + "project.experiments.add(experiment)" + ] + }, + { + "cell_type": "markdown", + "id": "12", + "metadata": {}, + "source": [ + "## ed-cryspy VS FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "13", + "metadata": {}, + "outputs": [], + "source": [ + "calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy')\n", + "reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy)\n", + "\n", + "project.display.reflection_comparison(\n", + " 'tbti',\n", + " reference=reference,\n", + " candidate=candidate,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy',\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "14", + "metadata": {}, + "source": [ + "## Fit ed-cryspy to FullProf" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "15", + "metadata": {}, + "outputs": [], + "source": [ + "experiment.calculator.type = 'cryspy'\n", + "\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", + " 'tbti',\n", + " reference=reference_refined,\n", + " candidate=candidate_refined,\n", + " reference_label='FullProf',\n", + " candidate_label='ed-cryspy (scale only)',\n", + ")\n", + "\n", + "verify.report_refinement_closeness(\n", + " reference,\n", + " candidate,\n", + " candidate_refined,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "16", + "metadata": {}, + "source": [ + "## Agreement check" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "17", + "metadata": {}, + "outputs": [], + "source": [ + "verify.assert_patterns_agree(\n", + " [\n", + " ('cryspy vs FullProf', reference_refined, candidate_refined),\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/sg-neut-cwl_noext_tbti.py b/docs/docs/verification/sg-neut-cwl_noext_tbti.py new file mode 100644 index 000000000..803fbeb2f --- /dev/null +++ b/docs/docs/verification/sg-neut-cwl_noext_tbti.py @@ -0,0 +1,168 @@ +# %% [markdown] +# # Tb₂Ti₂O₇ — neutron single crystal, constant wavelength, no extinction + +# %% +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='tbti') + +structure.space_group.name_h_m = 'F d -3 m' # FullProf Space group symbol + +structure.cell.length_a = 10.130 # FullProf a + +# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is +# set to ``'beta'`` and the dimensionless β components are assigned +# verbatim. F d -3 m is cubic, so site symmetry links the remaining β +# components and only the independent ones are set. FullProf occupancy is +# the site multiplicity over the general multiplicity; CIF/EasyDiffraction +# use 1.0 for a fully occupied site. +structure.atom_sites.create( + label='Tb', # FullProf Atom + type_symbol='Tb', # FullProf Typ + fract_x=0.5, # FullProf X + fract_y=0.5, # FullProf Y + fract_z=0.5, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Tb'] +aniso.adp_11 = 0.00098991673 # FullProf beta11 +aniso.adp_12 = -0.00047650724 # FullProf beta12 + +structure.atom_sites.create( + label='Ti', # FullProf Atom + type_symbol='Ti', # FullProf Typ + fract_x=0, # FullProf X + fract_y=0, # FullProf Y + fract_z=0, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Ti'] +aniso.adp_11 = 0.00090989727 # FullProf beta11 +aniso.adp_12 = -0.00016990340 # FullProf beta12 + +structure.atom_sites.create( + label='O1', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.32804, # FullProf X + fract_y=0.125, # FullProf Y + fract_z=0.125, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O1'] +aniso.adp_11 = 0.0012294180 # FullProf beta11 +aniso.adp_22 = 0.00078215479 # FullProf beta22 +aniso.adp_23 = 0.00041246481 # FullProf beta23 + +structure.atom_sites.create( + label='O2', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.375, # FullProf X + fract_y=0.375, # FullProf Y + fract_z=0.375, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O2'] +aniso.adp_11 = 0.00060762477 # FullProf beta11 + +project.structures.add(structure) + +# %% +structure.show_as_cif() + +# %% [markdown] +# ## Load the FullProf reference + +# %% +FULLPROF_PROJECT_DIR = 'sg-neut-cwl_noext_tbti' +FULLPROF_OUT_FILE = 'tbti.out' +FULLPROF_SCALE = 0.28749475 # FullProf Scale +FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda + +f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) + +# %% [markdown] +# ## Create the experiment + +# %% +experiment = ExperimentFactory.from_scratch( + name='tbti', + sample_form='single crystal', + beam_mode='constant wavelength', + radiation_probe='neutron', + scattering_type='bragg', +) + +experiment.linked_crystal.id = 'tbti' +experiment.linked_crystal.scale = FULLPROF_SCALE +experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH + +verify.set_reference_reflections(experiment, f2calc) + +project.experiments.add(experiment) + +# %% [markdown] +# ## ed-cryspy VS FullProf + +# %% +calc_ed_cryspy = verify.calculate_reflections(project, experiment, 'cryspy') +reference, candidate = verify.align_reflections(f2calc, calc_ed_cryspy) + +project.display.reflection_comparison( + 'tbti', + reference=reference, + candidate=candidate, + reference_label='FullProf', + candidate_label='ed-cryspy', +) + +# %% [markdown] +# ## Fit ed-cryspy to FullProf + +# %% +experiment.calculator.type = 'cryspy' + +experiment.linked_crystal.scale.free = True + +project.analysis.fit() +project.display.fit.results() + +calc_ed_cryspy_refined = verify.calculate_reflections(project, experiment, 'cryspy') +reference_refined, candidate_refined = verify.align_reflections(f2calc, calc_ed_cryspy_refined) + +project.display.reflection_comparison( + 'tbti', + reference=reference_refined, + candidate=candidate_refined, + reference_label='FullProf', + candidate_label='ed-cryspy (scale only)', +) + +verify.report_refinement_closeness( + reference, + candidate, + candidate_refined, +) + +# %% [markdown] +# ## Agreement check + +# %% +verify.assert_patterns_agree( + [ + ('cryspy vs FullProf', reference_refined, candidate_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 de592e8af..bfb620839 100644 --- a/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb +++ b/docs/docs/verification/sg-neut-cwl_pr2nio4.ipynb @@ -34,8 +34,6 @@ "metadata": {}, "outputs": [], "source": [ - "import numpy as np\n", - "\n", "import easydiffraction as ed\n", "from easydiffraction import ExperimentFactory\n", "from easydiffraction import StructureFactory\n", @@ -76,58 +74,117 @@ "outputs": [], "source": [ "structure = StructureFactory.from_scratch(name='pr2nio4')\n", + "\n", "structure.space_group.name_h_m = 'F m m m' # FullProf Space group symbol\n", + "\n", "structure.cell.length_a = 5.417799 # FullProf a\n", "structure.cell.length_b = 5.414600 # FullProf b\n", "structure.cell.length_c = 12.483399 # FullProf c\n", "\n", - "cell_lengths = (\n", - " structure.cell.length_a.value,\n", - " structure.cell.length_b.value,\n", - " structure.cell.length_c.value,\n", + "# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is\n", + "# set to ``'beta'`` and the dimensionless β components are assigned\n", + "# verbatim. F m m m is orthorhombic, so β11, β22, β33 are independent —\n", + "# each is set explicitly rather than left to a symmetry constraint.\n", + "# FullProf occupancy folds in the site multiplicity; the chemical\n", + "# occupancy here is the FullProf Occ scaled by the multiplicity (1.0 for\n", + "# a full site).\n", + "structure.atom_sites.create(\n", + " label='Pr', # FullProf Atom\n", + " type_symbol='Pr', # FullProf Typ\n", + " fract_x=0.5, # FullProf X\n", + " fract_y=0.5, # FullProf Y\n", + " fract_z=0.35973, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", ")\n", + "aniso = structure.atom_site_aniso['Pr']\n", + "aniso.adp_11 = 0.00710 # FullProf beta11\n", + "aniso.adp_22 = 0.00710 # FullProf beta22\n", + "aniso.adp_33 = 0.00084 # FullProf beta33\n", "\n", + "structure.atom_sites.create(\n", + " label='Ni', # FullProf Atom\n", + " type_symbol='Ni', # FullProf Typ\n", + " fract_x=0, # FullProf X\n", + " fract_y=0, # FullProf Y\n", + " fract_z=0, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Ni']\n", + "aniso.adp_11 = 0.00280 # FullProf beta11\n", + "aniso.adp_22 = 0.00280 # FullProf beta22\n", + "aniso.adp_33 = 0.00151 # FullProf beta33\n", "\n", - "def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float:\n", - " \"\"\"Convert a FullProf β component to the CIF U convention.\"\"\"\n", - " return beta * cell_lengths[axis_i] * cell_lengths[axis_j] / (2.0 * np.pi**2)\n", + "structure.atom_sites.create(\n", + " label='O1', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.25, # FullProf X\n", + " fract_y=0.25, # FullProf Y\n", + " fract_z=0, # FullProf Z\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O1']\n", + "aniso.adp_11 = 0.00500 # FullProf beta11\n", + "aniso.adp_22 = 0.00500 # FullProf beta22\n", + "aniso.adp_33 = 0.00413 # FullProf beta33\n", + "aniso.adp_12 = -0.00140 # FullProf beta12\n", "\n", + "structure.atom_sites.create(\n", + " label='O2', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0, # FullProf X\n", + " fract_y=0, # FullProf Y\n", + " fract_z=0.17385, # FullProf Z\n", + " occupancy=0.722965, # FullProf Occ 1.44593 / multiplicity\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['O2']\n", + "aniso.adp_11 = 0.01716 # FullProf beta11\n", + "aniso.adp_22 = 0.01716 # FullProf beta22\n", + "aniso.adp_33 = 0.00045 # FullProf beta33\n", "\n", - "# label, type, (x, y, z), CIF occupancy, β11, β22, β33, β12\n", - "aniso_sites = [\n", - " ('Pr', 'Pr', (0.50000, 0.50000, 0.35973), 1.000000, 0.00710, 0.00710, 0.00084, 0.00000),\n", - " ('Ni', 'Ni', (0.00000, 0.00000, 0.00000), 1.000000, 0.00280, 0.00280, 0.00151, 0.00000),\n", - " ('O1', 'O', (0.25000, 0.25000, 0.00000), 1.000000, 0.00500, 0.00500, 0.00413, -0.00140),\n", - " ('O2', 'O', (0.00000, 0.00000, 0.17385), 0.701385, 0.01716, 0.01716, 0.00045, 0.00000),\n", - " ('Oi', 'O', (0.25000, 0.25000, 0.25000), 0.074655, 0.01044, 0.01177, 0.00098, 0.00000),\n", - "]\n", - "for label, symbol, (x, y, z), occupancy, beta_11, beta_22, beta_33, beta_12 in aniso_sites:\n", - " structure.atom_sites.create(\n", - " label=label, type_symbol=symbol, fract_x=x, fract_y=y, fract_z=z, adp_iso=0.0\n", - " )\n", - " structure.atom_sites[label].occupancy = occupancy\n", - " structure.atom_sites[label].adp_type = 'Uani'\n", - " aniso = structure.atom_site_aniso[label]\n", - " aniso.adp_11 = beta_to_u(beta_11, 0, 0)\n", - " aniso.adp_22 = beta_to_u(beta_22, 1, 1)\n", - " aniso.adp_33 = beta_to_u(beta_33, 2, 2)\n", - " aniso.adp_12 = beta_to_u(beta_12, 0, 1)\n", + "structure.atom_sites.create(\n", + " label='Oi', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.25, # FullProf X\n", + " fract_y=0.25, # FullProf Y\n", + " fract_z=0.25, # FullProf Z\n", + " occupancy=0.074655, # FullProf Occ 0.14931 / multiplicity\n", + " adp_type='beta', # FullProf beta tensor\n", + ")\n", + "aniso = structure.atom_site_aniso['Oi']\n", + "aniso.adp_11 = 0.01033 # FullProf beta11\n", + "aniso.adp_22 = 0.01176 # FullProf beta22\n", + "aniso.adp_33 = 0.00100 # FullProf beta33\n", "\n", "# The split interstitial oxygen Od is refined with an isotropic B.\n", "structure.atom_sites.create(\n", - " label='Od', type_symbol='O', fract_x=0.07347, fract_y=0.07347, fract_z=0.17349, adp_iso=0.0\n", + " label='Od', # FullProf Atom\n", + " type_symbol='O', # FullProf Typ\n", + " fract_x=0.07347, # FullProf X\n", + " fract_y=0.07347, # FullProf Y\n", + " fract_z=0.17349, # FullProf Z\n", + " occupancy=0.074654, # FullProf Occ 0.59723 / multiplicity\n", + " adp_type='Biso', # FullProf Biso\n", + " adp_iso=2.31435, # FullProf Biso\n", ")\n", - "structure.atom_sites['Od'].occupancy = 0.074654\n", - "structure.atom_sites['Od'].adp_type = 'Biso'\n", - "structure.atom_sites['Od'].adp_iso = 2.31435\n", "\n", "project.structures.add(structure)" ] }, { - "cell_type": "markdown", + "cell_type": "code", + "execution_count": null, "id": "7", "metadata": {}, + "outputs": [], + "source": [ + "structure.show_as_cif()" + ] + }, + { + "cell_type": "markdown", + "id": "8", + "metadata": {}, "source": [ "## Load the FullProf reference" ] @@ -135,7 +192,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "9", "metadata": {}, "outputs": [], "source": [ @@ -149,7 +206,7 @@ }, { "cell_type": "markdown", - "id": "9", + "id": "10", "metadata": {}, "source": [ "## Create the experiment" @@ -158,7 +215,7 @@ { "cell_type": "code", "execution_count": null, - "id": "10", + "id": "11", "metadata": {}, "outputs": [], "source": [ @@ -169,9 +226,11 @@ " radiation_probe='neutron',\n", " scattering_type='bragg',\n", ")\n", + "\n", "experiment.linked_crystal.id = 'pr2nio4'\n", "experiment.linked_crystal.scale = FULLPROF_SCALE\n", "experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH\n", + "\n", "verify.set_reference_reflections(experiment, f2calc)\n", "\n", "project.experiments.add(experiment)" @@ -179,7 +238,7 @@ }, { "cell_type": "markdown", - "id": "11", + "id": "12", "metadata": {}, "source": [ "## ed-cryspy VS FullProf" @@ -188,7 +247,7 @@ { "cell_type": "code", "execution_count": null, - "id": "12", + "id": "13", "metadata": {}, "outputs": [], "source": [ @@ -206,7 +265,7 @@ }, { "cell_type": "markdown", - "id": "13", + "id": "14", "metadata": {}, "source": [ "## Fit ed-cryspy to FullProf" @@ -215,11 +274,12 @@ { "cell_type": "code", "execution_count": null, - "id": "14", + "id": "15", "metadata": {}, "outputs": [], "source": [ "experiment.calculator.type = 'cryspy'\n", + "\n", "experiment.linked_crystal.scale.free = True\n", "\n", "project.analysis.fit()\n", @@ -233,13 +293,19 @@ " reference=reference_refined,\n", " candidate=candidate_refined,\n", " reference_label='FullProf',\n", - " candidate_label='ed-cryspy (refined)',\n", + " candidate_label='ed-cryspy (scale only)',\n", + ")\n", + "\n", + "verify.report_refinement_closeness(\n", + " reference,\n", + " candidate,\n", + " candidate_refined,\n", ")" ] }, { "cell_type": "markdown", - "id": "15", + "id": "16", "metadata": {}, "source": [ "## Agreement check" @@ -248,7 +314,7 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "17", "metadata": {}, "outputs": [], "source": [ diff --git a/docs/docs/verification/sg-neut-cwl_pr2nio4.py b/docs/docs/verification/sg-neut-cwl_pr2nio4.py index 8a9e2dbe8..5f6984856 100644 --- a/docs/docs/verification/sg-neut-cwl_pr2nio4.py +++ b/docs/docs/verification/sg-neut-cwl_pr2nio4.py @@ -2,8 +2,6 @@ # # Pr₂NiO₄ — neutron single crystal, constant wavelength # %% -import numpy as np - import easydiffraction as ed from easydiffraction import ExperimentFactory from easydiffraction import StructureFactory @@ -20,53 +18,105 @@ # %% structure = StructureFactory.from_scratch(name='pr2nio4') + structure.space_group.name_h_m = 'F m m m' # FullProf Space group symbol + structure.cell.length_a = 5.417799 # FullProf a structure.cell.length_b = 5.414600 # FullProf b structure.cell.length_c = 12.483399 # FullProf c -cell_lengths = ( - structure.cell.length_a.value, - structure.cell.length_b.value, - structure.cell.length_c.value, +# Anisotropic sites carry the FullProf β tensor directly: ``adp_type`` is +# set to ``'beta'`` and the dimensionless β components are assigned +# verbatim. F m m m is orthorhombic, so β11, β22, β33 are independent — +# each is set explicitly rather than left to a symmetry constraint. +# FullProf occupancy folds in the site multiplicity; the chemical +# occupancy here is the FullProf Occ scaled by the multiplicity (1.0 for +# a full site). +structure.atom_sites.create( + label='Pr', # FullProf Atom + type_symbol='Pr', # FullProf Typ + fract_x=0.5, # FullProf X + fract_y=0.5, # FullProf Y + fract_z=0.35973, # FullProf Z + adp_type='beta', # FullProf beta tensor ) +aniso = structure.atom_site_aniso['Pr'] +aniso.adp_11 = 0.00710 # FullProf beta11 +aniso.adp_22 = 0.00710 # FullProf beta22 +aniso.adp_33 = 0.00084 # FullProf beta33 +structure.atom_sites.create( + label='Ni', # FullProf Atom + type_symbol='Ni', # FullProf Typ + fract_x=0, # FullProf X + fract_y=0, # FullProf Y + fract_z=0, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Ni'] +aniso.adp_11 = 0.00280 # FullProf beta11 +aniso.adp_22 = 0.00280 # FullProf beta22 +aniso.adp_33 = 0.00151 # FullProf beta33 -def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: - """Convert a FullProf β component to the CIF U convention.""" - return beta * cell_lengths[axis_i] * cell_lengths[axis_j] / (2.0 * np.pi**2) - - -# label, type, (x, y, z), CIF occupancy, β11, β22, β33, β12 -aniso_sites = [ - ('Pr', 'Pr', (0.50000, 0.50000, 0.35973), 1.000000, 0.00710, 0.00710, 0.00084, 0.00000), - ('Ni', 'Ni', (0.00000, 0.00000, 0.00000), 1.000000, 0.00280, 0.00280, 0.00151, 0.00000), - ('O1', 'O', (0.25000, 0.25000, 0.00000), 1.000000, 0.00500, 0.00500, 0.00413, -0.00140), - ('O2', 'O', (0.00000, 0.00000, 0.17385), 0.701385, 0.01716, 0.01716, 0.00045, 0.00000), - ('Oi', 'O', (0.25000, 0.25000, 0.25000), 0.074655, 0.01044, 0.01177, 0.00098, 0.00000), -] -for label, symbol, (x, y, z), occupancy, beta_11, beta_22, beta_33, beta_12 in aniso_sites: - structure.atom_sites.create( - label=label, type_symbol=symbol, fract_x=x, fract_y=y, fract_z=z, adp_iso=0.0 - ) - structure.atom_sites[label].occupancy = occupancy - structure.atom_sites[label].adp_type = 'Uani' - aniso = structure.atom_site_aniso[label] - aniso.adp_11 = beta_to_u(beta_11, 0, 0) - aniso.adp_22 = beta_to_u(beta_22, 1, 1) - aniso.adp_33 = beta_to_u(beta_33, 2, 2) - aniso.adp_12 = beta_to_u(beta_12, 0, 1) +structure.atom_sites.create( + label='O1', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.25, # FullProf X + fract_y=0.25, # FullProf Y + fract_z=0, # FullProf Z + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O1'] +aniso.adp_11 = 0.00500 # FullProf beta11 +aniso.adp_22 = 0.00500 # FullProf beta22 +aniso.adp_33 = 0.00413 # FullProf beta33 +aniso.adp_12 = -0.00140 # FullProf beta12 + +structure.atom_sites.create( + label='O2', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0, # FullProf X + fract_y=0, # FullProf Y + fract_z=0.17385, # FullProf Z + occupancy=0.722965, # FullProf Occ 1.44593 / multiplicity + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['O2'] +aniso.adp_11 = 0.01716 # FullProf beta11 +aniso.adp_22 = 0.01716 # FullProf beta22 +aniso.adp_33 = 0.00045 # FullProf beta33 + +structure.atom_sites.create( + label='Oi', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.25, # FullProf X + fract_y=0.25, # FullProf Y + fract_z=0.25, # FullProf Z + occupancy=0.074655, # FullProf Occ 0.14931 / multiplicity + adp_type='beta', # FullProf beta tensor +) +aniso = structure.atom_site_aniso['Oi'] +aniso.adp_11 = 0.01033 # FullProf beta11 +aniso.adp_22 = 0.01176 # FullProf beta22 +aniso.adp_33 = 0.00100 # FullProf beta33 # The split interstitial oxygen Od is refined with an isotropic B. structure.atom_sites.create( - label='Od', type_symbol='O', fract_x=0.07347, fract_y=0.07347, fract_z=0.17349, adp_iso=0.0 + label='Od', # FullProf Atom + type_symbol='O', # FullProf Typ + fract_x=0.07347, # FullProf X + fract_y=0.07347, # FullProf Y + fract_z=0.17349, # FullProf Z + occupancy=0.074654, # FullProf Occ 0.59723 / multiplicity + adp_type='Biso', # FullProf Biso + adp_iso=2.31435, # FullProf Biso ) -structure.atom_sites['Od'].occupancy = 0.074654 -structure.atom_sites['Od'].adp_type = 'Biso' -structure.atom_sites['Od'].adp_iso = 2.31435 project.structures.add(structure) +# %% +structure.show_as_cif() + # %% [markdown] # ## Load the FullProf reference @@ -89,9 +139,11 @@ def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: radiation_probe='neutron', scattering_type='bragg', ) + experiment.linked_crystal.id = 'pr2nio4' experiment.linked_crystal.scale = FULLPROF_SCALE experiment.instrument.setup_wavelength = FULLPROF_WAVELENGTH + verify.set_reference_reflections(experiment, f2calc) project.experiments.add(experiment) @@ -116,6 +168,7 @@ def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: # %% experiment.calculator.type = 'cryspy' + experiment.linked_crystal.scale.free = True project.analysis.fit() @@ -129,7 +182,13 @@ def beta_to_u(beta: float, axis_i: int, axis_j: int) -> float: reference=reference_refined, candidate=candidate_refined, reference_label='FullProf', - candidate_label='ed-cryspy (refined)', + candidate_label='ed-cryspy (scale only)', +) + +verify.report_refinement_closeness( + reference, + candidate, + candidate_refined, ) # %% [markdown] diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index 8392cc0bb..29192b99d 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -267,7 +267,9 @@ nav: - Si (Jorgensen–Von Dreele): verification/pd-neut-tof_jvd_si.ipynb - NaCaAlF: verification/pd-neut-tof_jvd_ncaf.ipynb - Single crystal, neutron, constant wavelength: - - Pr2NiO4: verification/sg-neut-cwl_pr2nio4.ipynb + - Pr2NiO4 (no extinction): verification/sg-neut-cwl_pr2nio4.ipynb + - Tb2Ti2O7 (no extinction): verification/sg-neut-cwl_noext_tbti.ipynb + - Tb2Ti2O7: verification/sg-neut-cwl_ext-iso_tbti.ipynb - Command-Line: - Command-Line: cli/index.md - API Reference: diff --git a/src/easydiffraction/analysis/calculators/cryspy.py b/src/easydiffraction/analysis/calculators/cryspy.py index ca721dcba..6a4d97cae 100644 --- a/src/easydiffraction/analysis/calculators/cryspy.py +++ b/src/easydiffraction/analysis/calculators/cryspy.py @@ -506,7 +506,11 @@ def _update_structure_in_cryspy_dict( AdpTypeEnum, ) - aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value} + aniso_types = { + AdpTypeEnum.BANI.value, + AdpTypeEnum.UANI.value, + AdpTypeEnum.BETA.value, + } cryspy_biso = cryspy_model_dict['atom_b_iso'] for idx, atom_site in enumerate(structure.atom_sites): if atom_site.adp_type.value in aniso_types: @@ -556,7 +560,10 @@ def _update_aniso_beta( Update cryspy ``atom_beta`` from anisotropic ADP values. Converts B or U tensor components to cryspy's internal β - representation using β_ij = 2π²·U_ij·a*_i·a*_j. + representation using β_ij = 2π²·U_ij·a*_i·a*_j. Atoms already + stored as the dimensionless β tensor (``adp_type == 'beta'``) + are passed straight through, since β is cryspy's native + convention. Parameters ---------- @@ -600,11 +607,11 @@ class _CellLike: for col, atom_idx in enumerate(aniso_index): atom = list(structure.atom_sites)[atom_idx] adp_enum = AdpTypeEnum(atom.adp_type.value) - if adp_enum not in {AdpTypeEnum.BANI, AdpTypeEnum.UANI}: + if adp_enum not in {AdpTypeEnum.BANI, AdpTypeEnum.UANI, AdpTypeEnum.BETA}: continue aniso = structure.atom_site_aniso[atom.label.value] - u_vals = [ + components = [ aniso.adp_11.value, aniso.adp_22.value, aniso.adp_33.value, @@ -613,11 +620,19 @@ class _CellLike: aniso.adp_23.value, ] - # Convert to U if stored as B - if adp_enum == AdpTypeEnum.BANI: - u_vals = [v / factor for v in u_vals] + if adp_enum is AdpTypeEnum.BETA: + # Already dimensionless β (cryspy's native convention); + # pass straight through without a U→β transform. + betas = components + else: + # Convert to U if stored as B, then map U → β. + u_vals = ( + [v / factor for v in components] + if adp_enum == AdpTypeEnum.BANI + else components + ) + betas = calc_beta_by_u(u_vals, cell_like) - betas = calc_beta_by_u(u_vals, cell_like) for k in range(6): cryspy_beta[k][col] = betas[k] @@ -782,9 +797,13 @@ def _temporarily_convert_to_u_notation( structure: Structure, ) -> list[tuple]: """ - Temporarily convert all B-convention atoms to U notation. + Temporarily convert B-convention and beta atoms to U notation. - Returns saved state for later restoration. + cryspy's CIF parser and ``apply_space_group_constraint`` only + understand the U (and B) aniso tags, so a ``beta`` atom is sent + as a Uani atom (β→U via the reciprocal cell). Its β values are + written back into cryspy's ``atom_beta`` afterwards by + :meth:`_update_aniso_beta`. Returns saved state for restoration. """ from easydiffraction.datablocks.structure.categories.atom_sites.enums import ( # noqa: PLC0415 AdpTypeEnum, @@ -793,9 +812,17 @@ def _temporarily_convert_to_u_notation( factor = 8.0 * np.pi**2 suffixes = ('11', '22', '33', '12', '13', '23') saved: list[tuple] = [] + beta_pairs: tuple[float, ...] | None = None for atom in structure.atom_sites: adp_enum = AdpTypeEnum(atom.adp_type.value) + if adp_enum is AdpTypeEnum.BETA: + if beta_pairs is None: + beta_pairs = CryspyCalculator._beta_reciprocal_pairs(structure) + saved.append( + CryspyCalculator._stash_beta_atom_as_u(structure, atom, beta_pairs, suffixes) + ) + continue is_b = adp_enum in {AdpTypeEnum.BISO, AdpTypeEnum.BANI} if not is_b: continue @@ -880,6 +907,85 @@ def _restore_from_u_notation( param._value = val param._cif_handler._names = names + @staticmethod + def _beta_reciprocal_pairs(structure: Structure) -> tuple[float, ...]: + """ + Return the ``2π²·a*_i·a*_j`` factors for a β→U conversion. + + The six factors follow the ``(11, 22, 33, 12, 13, 23)`` + component order, so ``U_ij = beta_ij / factor_ij``. + """ + from easydiffraction.crystallography import crystallography as ecr # noqa: PLC0415 + + cell = structure.cell + a_star, b_star, c_star = ecr.reciprocal_cell_lengths( + cell.length_a.value, + cell.length_b.value, + cell.length_c.value, + cell.angle_alpha.value, + cell.angle_beta.value, + cell.angle_gamma.value, + ) + two_pi_sq = 2.0 * np.pi**2 + return ( + two_pi_sq * a_star * a_star, + two_pi_sq * b_star * b_star, + two_pi_sq * c_star * c_star, + two_pi_sq * a_star * b_star, + two_pi_sq * a_star * c_star, + two_pi_sq * b_star * c_star, + ) + + @staticmethod + def _stash_beta_atom_as_u( + structure: Structure, + atom: object, + pairs: tuple[float, ...], + suffixes: tuple[str, ...], + ) -> tuple: + """ + Relabel a β atom as Uani for cryspy and save its original state. + + Converts the stored β components to U (``U_ij = beta_ij / + (2π²·a*_i·a*_j)``) and points the CIF names at the U tags, so + the atom serialises as a Uani atom. The returned tuple matches + the layout consumed by :meth:`_restore_from_u_notation`. + """ + from easydiffraction.datablocks.structure.categories.atom_sites.enums import ( # noqa: PLC0415 + AdpTypeEnum, + ) + + orig_adp_type = atom._adp_type._value + orig_iso_val = atom._adp_iso._value + orig_iso_names = list(atom._adp_iso._cif_handler._names) + + # adp_iso already holds the equivalent U for a beta atom; only + # the CIF tag needs relabelling (cryspy zeroes b_iso for aniso + # atoms). + atom._adp_iso._cif_handler._names = [ + '_atom_site.U_iso_or_equiv', + '_atom_site.B_iso_or_equiv', + ] + atom._adp_type._value = AdpTypeEnum.UANI.value + + lbl = atom.label.value + if lbl not in structure.atom_site_aniso: + return (atom, None, None, None, orig_adp_type, orig_iso_names, orig_iso_val) + aniso = structure.atom_site_aniso[lbl] + + orig_vals = [] + orig_names = [] + for s, pair in zip(suffixes, pairs, strict=False): + param = getattr(aniso, f'_adp_{s}') + orig_vals.append(param._value) + orig_names.append(list(param._cif_handler._names)) + param._value /= pair + param._cif_handler._names = [ + f'_atom_site_aniso.U_{s}', + f'_atom_site_aniso.B_{s}', + ] + return (atom, aniso, orig_vals, orig_names, orig_adp_type, orig_iso_names, orig_iso_val) + def _convert_experiment_to_cryspy_cif( # noqa: PLR6301 self, experiment: ExperimentBase, diff --git a/src/easydiffraction/crystallography/crystallography.py b/src/easydiffraction/crystallography/crystallography.py index fbe649d7e..2a3e44077 100644 --- a/src/easydiffraction/crystallography/crystallography.py +++ b/src/easydiffraction/crystallography/crystallography.py @@ -1039,6 +1039,69 @@ def orthogonalization_matrix( ]) +def reciprocal_cell_lengths( + a: float, + b: float, + c: float, + alpha: float, + beta: float, + gamma: float, +) -> tuple[float, float, float]: + """ + Reciprocal-cell edge lengths from direct-cell parameters. + + Uses the crystallographic convention with no ``2*pi`` factor: ``a* = + b * c * sin(alpha) / V`` (and cyclically for ``b*`` and ``c*``), + where ``V`` is the direct-cell volume. These are the reciprocal + lengths the beta-tensor ADP transform expects (``beta_ij = 2 * pi**2 + * U_ij * a*_i * a*_j``). Edge lengths are in angstrom and angles in + degrees. + + Parameters + ---------- + a : float + Unit-cell edge length ``a`` (angstrom). + b : float + Unit-cell edge length ``b`` (angstrom). + c : float + Unit-cell edge length ``c`` (angstrom). + alpha : float + Unit-cell angle ``alpha`` (degrees). + beta : float + Unit-cell angle ``beta`` (degrees). + gamma : float + Unit-cell angle ``gamma`` (degrees). + + Returns + ------- + tuple[float, float, float] + Reciprocal edge lengths ``(a*, b*, c*)`` in inverse angstrom. + + Raises + ------ + ValueError + If the parameters do not describe a valid positive-volume cell. + """ + if a <= 0.0 or b <= 0.0 or c <= 0.0: + msg = f'Non-positive cell edge in ({a}, {b}, {c}); cannot compute reciprocal-cell lengths.' + raise ValueError(msg) + al, be, ga = np.radians([alpha, beta, gamma]) + cos_al, cos_be, cos_ga = np.cos([al, be, ga]) + sin_al, sin_be, sin_ga = np.sin([al, be, ga]) + volume_factor = 1.0 - cos_al**2 - cos_be**2 - cos_ga**2 + 2.0 * cos_al * cos_be * cos_ga + if volume_factor <= 0.0: + msg = ( + f'Degenerate cell angles ({alpha}, {beta}, {gamma}); cannot ' + f'compute reciprocal-cell lengths.' + ) + raise ValueError(msg) + volume = a * b * c * np.sqrt(volume_factor) + a_star = b * c * sin_al / volume + b_star = a * c * sin_be / volume + c_star = a * b * sin_ga / volume + return float(a_star), float(b_star), float(c_star) + + def fractional_to_cartesian(frac: object, matrix: np.ndarray) -> np.ndarray: """ Convert fractional coordinates to Cartesian using a cell matrix. diff --git a/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py b/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py index 03a3c9473..74151b645 100644 --- a/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py +++ b/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py @@ -24,6 +24,62 @@ from easydiffraction.io.cif.handler import CifHandler +class _AnisoAdpParameter(Parameter): + """ + Aniso ADP component whose display units track ``adp_type``. + + For ``adp_type == 'beta'`` the tensor components are dimensionless, + so display units are suppressed at resolve time. The stored unit + metadata is left unchanged (a single declared unit per the value + model); only the resolved display string is type-aware. All other + behaviour is inherited from :class:`Parameter`. + """ + + def resolve_display_units(self, context: str) -> str: + """ + Return display units, suppressed for a beta-tensor owner. + + Parameters + ---------- + context : str + One of ``'latex'``, ``'html'``, or ``'gui'``. + + Returns + ------- + str + The inherited display units, or an empty string when the + owning atom uses the dimensionless ``beta`` ADP type. + """ + from easydiffraction.datablocks.structure.categories.atom_sites.enums import ( # noqa: PLC0415 + AdpTypeEnum, + ) + + units = super().resolve_display_units(context) + if self._owning_adp_type() == AdpTypeEnum.BETA.value: + return '' + return units + + def _owning_adp_type(self) -> str | None: + """Return the owning atom's ``adp_type`` value, or ``None``.""" + # Tolerant walk: display can resolve units before the + # param → aniso item → collection → structure → atom_site chain + # is fully wired (e.g. during construction or for a detached + # parameter). Any broken link falls back to the declared unit + # rather than raising in a display path. + aniso_item = getattr(self, '_parent', None) + label = getattr(getattr(aniso_item, '_label', None), 'value', None) + collection = getattr(aniso_item, '_parent', None) + structure = getattr(collection, '_parent', None) + atom_sites = getattr(structure, 'atom_sites', None) + if atom_sites is None or label is None: + return None + try: + atom = atom_sites[label] + except (KeyError, TypeError): + return None + return getattr(getattr(atom, 'adp_type', None), 'value', None) + + class AtomSiteAniso(CategoryItem): """ Single atom site anisotropic ADP entry. @@ -47,7 +103,7 @@ def __init__(self) -> None: cif_handler=CifHandler(names=['_atom_site_aniso.label']), ) - self._adp_11 = Parameter( + self._adp_11 = _AnisoAdpParameter( name='adp_11', description='Anisotropic ADP tensor component (1,1).', units='angstrom_squared', @@ -65,10 +121,11 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', + '_atom_site_aniso.beta_11', ] ), ) - self._adp_22 = Parameter( + self._adp_22 = _AnisoAdpParameter( name='adp_22', description='Anisotropic ADP tensor component (2,2).', units='angstrom_squared', @@ -86,10 +143,11 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', + '_atom_site_aniso.beta_22', ] ), ) - self._adp_33 = Parameter( + self._adp_33 = _AnisoAdpParameter( name='adp_33', description='Anisotropic ADP tensor component (3,3).', units='angstrom_squared', @@ -107,10 +165,11 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_33', '_atom_site_aniso.U_33', + '_atom_site_aniso.beta_33', ] ), ) - self._adp_12 = Parameter( + self._adp_12 = _AnisoAdpParameter( name='adp_12', description='Anisotropic ADP tensor component (1,2).', units='angstrom_squared', @@ -128,10 +187,11 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', + '_atom_site_aniso.beta_12', ] ), ) - self._adp_13 = Parameter( + self._adp_13 = _AnisoAdpParameter( name='adp_13', description='Anisotropic ADP tensor component (1,3).', units='angstrom_squared', @@ -149,10 +209,11 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', + '_atom_site_aniso.beta_13', ] ), ) - self._adp_23 = Parameter( + self._adp_23 = _AnisoAdpParameter( name='adp_23', description='Anisotropic ADP tensor component (2,3).', units='angstrom_squared', @@ -170,6 +231,7 @@ def __init__(self) -> None: names=[ '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', + '_atom_site_aniso.beta_23', ] ), ) @@ -274,5 +336,5 @@ def _skip_cif_serialization(self) -> bool: AdpTypeEnum, ) - aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value} + aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value, AdpTypeEnum.BETA.value} return not any(atom.adp_type.value in aniso_types for atom in atom_sites) diff --git a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py index 7db19694c..1486f93b0 100644 --- a/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py +++ b/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py @@ -273,6 +273,9 @@ def _convert_adp_values(self, old_type: str, new_type: str) -> None: Convert ADP values when the type changes. Handles B ↔ U conversion using B = 8π²U and iso ↔ ani seeding. + Conversions to or from the dimensionless ``beta`` tensor are + cell-dependent and delegated to + :meth:`_convert_adp_values_beta`. Parameters ---------- @@ -283,6 +286,9 @@ def _convert_adp_values(self, old_type: str, new_type: str) -> None: """ old_enum = AdpTypeEnum(old_type) new_enum = AdpTypeEnum(new_type) + if AdpTypeEnum.BETA in {old_enum, new_enum}: + self._convert_adp_values_beta(old_enum, new_enum) + return factor = 8.0 * math.pi**2 old_is_b = old_enum in {AdpTypeEnum.BISO, AdpTypeEnum.BANI} new_is_u = new_enum in {AdpTypeEnum.UISO, AdpTypeEnum.UANI} @@ -337,17 +343,49 @@ def _seed_aniso_from_iso(self) -> None: def _collapse_aniso_to_iso(self) -> None: """ - Set adp_iso to the mean of the aniso diagonal. + Set adp_iso to the equivalent isotropic value from the tensor. Writes directly to ``_value`` to bypass range validation, because intermediate minimizer steps can produce negative anisotropic components whose mean falls outside the nominal - ``[0, 100]`` range. + ``[0, 100]`` range. For a beta atom the dimensionless diagonal + is mapped to U first (via the reciprocal cell), so the stored + equivalent is a real U magnitude consistent with the Uani type + rather than a dimensionless beta value. """ aniso = self._get_aniso_entry() if aniso is None: return - self._adp_iso._value = (aniso.adp_11.value + aniso.adp_22.value + aniso.adp_33.value) / 3.0 + if self._adp_type.value == AdpTypeEnum.BETA.value: + diag = self._beta_diagonal_as_u(aniso) + else: + diag = (aniso.adp_11.value, aniso.adp_22.value, aniso.adp_33.value) + self._adp_iso._value = (diag[0] + diag[1] + diag[2]) / 3.0 + + def _beta_diagonal_as_u(self, aniso: object) -> tuple[float, float, float]: + """ + Return the U diagonal ``(U11, U22, U33)`` for a beta atom. + + Maps the dimensionless beta diagonal back to U via the + reciprocal cell (``U_ii = beta_ii / (2*pi**2 * a*_i**2)``). + + Parameters + ---------- + aniso : object + The atom's :class:`AtomSiteAniso` entry holding beta values. + + Returns + ------- + tuple[float, float, float] + The equivalent U diagonal components. + """ + a_star, b_star, c_star = self._reciprocal_lengths_for_conversion() + two_pi_sq = 2.0 * math.pi**2 + return ( + aniso.adp_11.value / (two_pi_sq * a_star * a_star), + aniso.adp_22.value / (two_pi_sq * b_star * b_star), + aniso.adp_33.value / (two_pi_sq * c_star * c_star), + ) def _get_aniso_entry(self) -> object | None: """Return the matching AtomSiteAniso entry, or None.""" @@ -383,6 +421,136 @@ def _convert_aniso_values( p = getattr(aniso, attr) p.value *= factor + def _convert_adp_values_beta(self, old_enum: AdpTypeEnum, new_enum: AdpTypeEnum) -> None: + """ + Convert ADP values to or from the dimensionless beta tensor. + + The beta transform is cell-dependent (``beta_ij = 2*pi**2 * U_ij + * a*_i * a*_j``), so it routes through the parent structure's + reciprocal cell and pivots on the U tensor. ``beta`` is always + anisotropic, so switching from an isotropic type seeds the + diagonal first and switching to an isotropic type collapses it + afterwards. + + A reachable parent cell is required; + :meth:`_reciprocal_lengths_for_conversion` raises ``ValueError`` + when none is available. + + Parameters + ---------- + old_enum : AdpTypeEnum + Previous ADP type. + new_enum : AdpTypeEnum + New ADP type. + """ + factor = 8.0 * math.pi**2 + two_pi_sq = 2.0 * math.pi**2 + suffixes = ('11', '22', '33', '12', '13', '23') + a_star, b_star, c_star = self._reciprocal_lengths_for_conversion() + pairs = ( + a_star * a_star, + b_star * b_star, + c_star * c_star, + a_star * b_star, + a_star * c_star, + b_star * c_star, + ) + if new_enum is AdpTypeEnum.BETA: + self._convert_to_beta(old_enum, factor, two_pi_sq, suffixes, pairs) + else: + self._convert_from_beta(new_enum, factor, two_pi_sq, suffixes, pairs) + + def _convert_to_beta( + self, + old_enum: AdpTypeEnum, + factor: float, + two_pi_sq: float, + suffixes: tuple[str, ...], + pairs: tuple[float, ...], + ) -> None: + """ + Build a U tensor and map it to the dimensionless beta tensor. + + Seeds the diagonal from the iso value first when coming from an + isotropic type, then applies ``beta_ij = 2*pi**2 * U_ij * a*_i * + a*_j``. + """ + if old_enum in {AdpTypeEnum.BISO, AdpTypeEnum.UISO}: + self._seed_aniso_from_iso() + aniso = self._get_aniso_entry() + if aniso is None: + return + if old_enum in {AdpTypeEnum.BISO, AdpTypeEnum.BANI}: + for suffix in suffixes: + getattr(aniso, f'_adp_{suffix}').value /= factor + for suffix, pair in zip(suffixes, pairs, strict=True): + p = getattr(aniso, f'_adp_{suffix}') + p.value = two_pi_sq * p.value * pair + + def _convert_from_beta( + self, + new_enum: AdpTypeEnum, + factor: float, + two_pi_sq: float, + suffixes: tuple[str, ...], + pairs: tuple[float, ...], + ) -> None: + """ + Map the beta tensor to U, then to B and/or the iso value. + + Inverts ``beta_ij = 2*pi**2 * U_ij * a*_i * a*_j``, applies ``B + = 8*pi**2 * U`` when the new type is a B convention, and + collapses the diagonal when the new type is isotropic. + """ + aniso = self._get_aniso_entry() + if aniso is None: + return + for suffix, pair in zip(suffixes, pairs, strict=True): + p = getattr(aniso, f'_adp_{suffix}') + p.value /= two_pi_sq * pair + if new_enum in {AdpTypeEnum.BISO, AdpTypeEnum.BANI}: + for suffix in suffixes: + getattr(aniso, f'_adp_{suffix}').value *= factor + if new_enum in {AdpTypeEnum.BISO, AdpTypeEnum.UISO}: + self._collapse_aniso_to_iso() + structure = getattr(getattr(self, '_parent', None), '_parent', None) + if structure is not None and hasattr(structure, '_sync_atom_site_aniso'): + structure._sync_atom_site_aniso() + + def _reciprocal_lengths_for_conversion(self) -> tuple[float, float, float]: + """ + Return ``(a*, b*, c*)`` from the parent structure's cell. + + Returns + ------- + tuple[float, float, float] + Reciprocal-cell edge lengths in inverse angstrom. + + Raises + ------ + ValueError + If the atom has no reachable parent cell, so a beta + conversion cannot be performed safely. + """ + structure = getattr(getattr(self, '_parent', None), '_parent', None) + cell = getattr(structure, 'cell', None) if structure is not None else None + if cell is None: + msg = ( + f"Cannot convert the ADP type to or from 'beta' for atom " + f"'{self._label.value}': no unit cell is reachable. Add the atom " + f'to a structure with a defined cell before switching to or from ' + f'the beta tensor.' + ) + raise ValueError(msg) + return ecr.reciprocal_cell_lengths( + cell.length_a.value, + cell.length_b.value, + cell.length_c.value, + cell.angle_alpha.value, + cell.angle_beta.value, + cell.angle_gamma.value, + ) + def _reorder_adp_cif_names(self, new_type: str) -> None: """ Reorder CIF names on adp_iso and aniso params for serialisation. @@ -392,6 +560,9 @@ def _reorder_adp_cif_names(self, new_type: str) -> None: new_type : str The new ADP type value. """ + if AdpTypeEnum(new_type) is AdpTypeEnum.BETA: + self._reorder_adp_cif_names_beta() + return is_u = AdpTypeEnum(new_type) in {AdpTypeEnum.UISO, AdpTypeEnum.UANI} if is_u: self._adp_iso._cif_handler._names = [ @@ -421,6 +592,26 @@ def _reorder_adp_cif_names(self, new_type: str) -> None: f'_atom_site_aniso.U_{suffix}', ] + def _reorder_adp_cif_names_beta(self) -> None: + """ + Put the beta-family CIF names first for a beta-tensor atom. + """ + # adp_iso has no beta form; keep its B/U-equivalent ordering. + self._adp_iso._cif_handler._names = [ + '_atom_site.B_iso_or_equiv', + '_atom_site.U_iso_or_equiv', + ] + aniso = self._get_aniso_entry() + if aniso is None: + return + for suffix in ('11', '22', '33', '12', '13', '23'): + param = getattr(aniso, f'_adp_{suffix}') + param._cif_handler._names = [ + f'_atom_site_aniso.beta_{suffix}', + f'_atom_site_aniso.B_{suffix}', + f'_atom_site_aniso.U_{suffix}', + ] + # ------------------------------------------------------------------ # Public properties # ------------------------------------------------------------------ @@ -470,9 +661,22 @@ def adp_type(self, value: str) -> None: old_type = self._adp_type.value self._adp_type.value = value new_type = self._adp_type.value - if old_type != new_type: - self._convert_adp_values(old_type, new_type) - self._reorder_adp_cif_names(new_type) + if old_type == new_type: + return + aniso_types = {AdpTypeEnum.BANI, AdpTypeEnum.UANI, AdpTypeEnum.BETA} + involves_aniso = ( + AdpTypeEnum(old_type) in aniso_types or AdpTypeEnum(new_type) in aniso_types + ) + if involves_aniso and '_parent' not in self.__dict__: + # Anisotropic switch (tensor seeding or the cell-dependent + # beta transform) set inside ``create()`` before the atom is + # attached: nothing to convert on a fresh atom and the + # parent/cell is unreachable, so defer to the structure's + # aniso sync (run on add; see ``AtomSites.add``). Scalar + # iso↔iso switches need no parent and run eagerly below. + return + self._convert_adp_values(old_type, new_type) + self._reorder_adp_cif_names(new_type) @property def wyckoff_letter(self) -> StringDescriptor: @@ -592,15 +796,25 @@ def adp_iso_as_b(self) -> float: Return the isotropic ADP as a B-factor value. When ``adp_type`` is ``Uiso`` or ``Uani`` the stored U value is - converted to B via B = 8π²U. Otherwise the stored value is - returned unchanged. + converted to B via B = 8π²U. For a ``beta`` atom the equivalent + B is computed straight from the dimensionless beta tensor via + the reciprocal cell (independent of the stored ``adp_iso``), so + it is never stale after a type switch. Otherwise the stored + value is returned unchanged. Returns ------- float Equivalent B_iso value. """ - if AdpTypeEnum(self._adp_type.value) in {AdpTypeEnum.UISO, AdpTypeEnum.UANI}: + adp_enum = AdpTypeEnum(self._adp_type.value) + if adp_enum is AdpTypeEnum.BETA: + aniso = self._get_aniso_entry() + if aniso is None: + return self._adp_iso.value + u_diag = self._beta_diagonal_as_u(aniso) + return (u_diag[0] + u_diag[1] + u_diag[2]) / 3.0 * 8.0 * math.pi**2 + if adp_enum in {AdpTypeEnum.UISO, AdpTypeEnum.UANI}: return self._adp_iso.value * 8.0 * math.pi**2 return self._adp_iso.value @@ -618,6 +832,31 @@ def __init__(self) -> None: """Initialise an empty atom-sites collection.""" super().__init__(item_type=AtomSite) + def add(self, item: object) -> None: + """ + Add an atom site and reconcile the anisotropic-ADP rows. + + Extends :meth:`CategoryCollection.add` so that an atom created + with an anisotropic ``adp_type`` (``Bani``/``Uani``/``beta``) + immediately exposes its ``atom_site_aniso`` entry, materialising + and CIF-reordering it via the parent structure's sync. This lets + ``create(adp_type='beta')`` work inline: the row exists (with + zero defaults) right after creation, ready for component + assignment. + + Parameters + ---------- + item : object + The :class:`AtomSite` to add. + """ + super().add(item) + structure = getattr(self, '_parent', None) + if structure is None or not hasattr(structure, '_sync_atom_site_aniso'): + return + aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value, AdpTypeEnum.BETA.value} + if item.adp_type.value in aniso_types: + structure._sync_atom_site_aniso() + # ------------------------------------------------------------------ # Private helper methods # ------------------------------------------------------------------ @@ -775,7 +1014,11 @@ def _clear_fract_symmetry_constrained(atom: AtomSite) -> None: for axis_param in (atom._fract_x, atom._fract_y, atom._fract_z): axis_param._set_symmetry_constrained(value=False) - def _apply_adp_symmetry_constraints(self) -> None: + def _apply_adp_symmetry_constraints( + self, + *, + called_by_minimizer: bool = False, + ) -> None: """ Apply symmetry rules to anisotropic ADP tensor components. @@ -786,7 +1029,7 @@ def _apply_adp_symmetry_constraints(self) -> None: and ``adp_iso`` is flagged as fixed for all anisotropic atoms. """ structure = self._parent - aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value} + aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value, AdpTypeEnum.BETA.value} space_group_name = structure.space_group.name_h_m.value space_group_coord_code = structure.space_group.it_coordinate_system_code.value aniso_collection = structure.atom_site_aniso @@ -827,7 +1070,10 @@ def _apply_adp_symmetry_constraints(self) -> None: adp_keys = ('adp_11', 'adp_22', 'adp_33', 'adp_12', 'adp_13', 'adp_23') for key, is_free in zip(adp_keys, ref_i, strict=False): param = getattr(aniso_entry, key) - param.value = dummy[key] + if called_by_minimizer: + param._set_value_from_minimizer(dummy[key]) + else: + param.value = dummy[key] param._set_symmetry_constrained(value=not is_free) def _sync_iso_from_aniso(self) -> None: @@ -839,7 +1085,7 @@ def _sync_iso_from_aniso(self) -> None: so that the isotropic value stays consistent with the current tensor state. """ - aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value} + aniso_types = {AdpTypeEnum.BANI.value, AdpTypeEnum.UANI.value, AdpTypeEnum.BETA.value} for atom in self._items: if atom.adp_type.value in aniso_types: atom._collapse_aniso_to_iso() @@ -862,5 +1108,7 @@ def _update( self._apply_atomic_coordinates_symmetry_constraints( called_by_minimizer=called_by_minimizer ) - self._apply_adp_symmetry_constraints() + self._apply_adp_symmetry_constraints( + called_by_minimizer=called_by_minimizer, + ) self._sync_iso_from_aniso() diff --git a/src/easydiffraction/datablocks/structure/categories/atom_sites/enums.py b/src/easydiffraction/datablocks/structure/categories/atom_sites/enums.py index 9ca3d3b57..da7877616 100644 --- a/src/easydiffraction/datablocks/structure/categories/atom_sites/enums.py +++ b/src/easydiffraction/datablocks/structure/categories/atom_sites/enums.py @@ -14,6 +14,7 @@ class AdpTypeEnum(StrEnum): UISO = 'Uiso' BANI = 'Bani' UANI = 'Uani' + BETA = 'beta' @classmethod def default(cls) -> AdpTypeEnum: @@ -27,5 +28,6 @@ def description(self) -> str: AdpTypeEnum.UISO: 'Isotropic mean-square displacement', AdpTypeEnum.BANI: 'Anisotropic B-factor tensor', AdpTypeEnum.UANI: 'Anisotropic mean-square displacement tensor', + AdpTypeEnum.BETA: 'Anisotropic dimensionless beta tensor', } return descriptions[self] diff --git a/src/easydiffraction/datablocks/structure/item/base.py b/src/easydiffraction/datablocks/structure/item/base.py index d54a46121..8e3df2854 100644 --- a/src/easydiffraction/datablocks/structure/item/base.py +++ b/src/easydiffraction/datablocks/structure/item/base.py @@ -208,7 +208,7 @@ def _sync_atom_site_aniso(self) -> None: switched to an isotropic type, and reorders CIF names on all atom-site parameters to match each atom's ``adp_type``. """ - aniso_types = {AdpTypeEnum.BANI, AdpTypeEnum.UANI} + aniso_types = {AdpTypeEnum.BANI, AdpTypeEnum.UANI, AdpTypeEnum.BETA} existing_labels = {a.label.value for a in self._atom_sites} aniso_labels_needed = { a.label.value for a in self._atom_sites if a.adp_type.value in aniso_types diff --git a/src/easydiffraction/display/plotters/assets/ed-figures.js b/src/easydiffraction/display/plotters/assets/ed-figures.js index 9a704c68f..c729b2450 100644 --- a/src/easydiffraction/display/plotters/assets/ed-figures.js +++ b/src/easydiffraction/display/plotters/assets/ed-figures.js @@ -26,6 +26,10 @@ var FIGURE_SELECTOR = '.ed-figure[data-ed-figure="plotly"]'; var ROOT_MARGIN = '200px'; + // Mirrors `_METRICS_ANNOTATION_NAME` in plotly.py: the tag on the + // comparison plot's metrics box, so theme-sync can re-colour its + // background and border, not just its font. + var METRICS_ANNOTATION_NAME = 'ed-metrics-box'; function plotlyConfig() { return { @@ -54,12 +58,39 @@ } } - function hostTheme() { - var scheme = + function hostTheme(graphDiv, theme) { + var materialScheme = (document.body && document.body.getAttribute('data-md-color-scheme')) || (document.documentElement && document.documentElement.getAttribute('data-md-color-scheme')); - return scheme === 'slate' ? 'dark' : 'light'; + if (materialScheme === 'slate') { + return 'dark'; + } + if (materialScheme === 'default') { + return 'light'; + } + + var jupyterThemeLight = + (document.body && document.body.getAttribute('data-jp-theme-light')) || + (document.documentElement && + document.documentElement.getAttribute('data-jp-theme-light')); + if (jupyterThemeLight === 'false') { + return 'dark'; + } + if (jupyterThemeLight === 'true') { + return 'light'; + } + + // Some Jupyter front-ends expose no detectable theme attribute, so + // fall back to the theme Python baked into the figure (matched on + // the dark plot background) rather than defaulting to light. + if (graphDiv && theme && theme.dark) { + var layout = graphDiv._fullLayout || graphDiv.layout || {}; + if (layout.plot_bgcolor === theme.dark.background) { + return 'dark'; + } + } + return 'light'; } // ---- Theme sync ----------------------------------------------------- @@ -138,7 +169,7 @@ if (!graphDiv || !window.Plotly || !theme) { return; } - var mode = hostTheme(); + var mode = hostTheme(graphDiv, theme); var colors = theme[mode] || theme.light; if (!colors) { return; @@ -174,8 +205,12 @@ (graphDiv.layout && graphDiv.layout.annotations) || (graphDiv._fullLayout && graphDiv._fullLayout.annotations) || []; - annotations.forEach(function (_unused, index) { + annotations.forEach(function (annotation, index) { update['annotations[' + index + '].font.color'] = colors.foreground; + if (annotation && annotation.name === METRICS_ANNOTATION_NAME) { + update['annotations[' + index + '].bgcolor'] = colors.legend; + update['annotations[' + index + '].bordercolor'] = colors.axisFrame; + } }); if (themeSync && Array.isArray(themeSync.axisFrameShapeIndexes)) { themeSync.axisFrameShapeIndexes.forEach(function (shapeIndex) { @@ -219,7 +254,11 @@ }); var filter = { attributes: true, - attributeFilter: ['data-md-color-scheme'], + attributeFilter: [ + 'data-md-color-scheme', + 'data-jp-theme-light', + 'data-jp-theme-name', + ], }; observer.observe(document.documentElement, filter); if (document.body) { @@ -428,6 +467,12 @@ window.edFigures.activate = activate; window.edFigures.render = render; window.edFigures.renderSpec = renderSpec; + // Exposed so the standalone-HTML path (self-contained reports) can + // drive the same theme-sync, resize, and legend behaviour instead of + // carrying its own inline copy. This file is the single source. + window.edFigures.watchTheme = watchTheme; + window.edFigures.watchResize = watchResize; + window.edFigures.installLegendToggle = installLegendToggle; if (document.readyState === 'loading') { document.addEventListener('DOMContentLoaded', activate); diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 08134a1ab..90c41e53e 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -983,612 +983,48 @@ def _get_config() -> dict: ], } - @staticmethod - def _modebar_legend_toggle_post_script() -> str: - """ - Return client-side code for a legend-toggle modebar button. - """ - return r""" -const graphDiv = document.getElementById('{plot_id}'); -if (!graphDiv) { - return; -} - -const parseColor = function (colorValue) { - if (!colorValue) { - return null; - } - - const rgbMatch = colorValue.match(/^rgba?\(([^)]+)\)$/); - if (rgbMatch) { - const channels = rgbMatch[1].split(',').slice(0, 3).map((value) => Number(value.trim())); - if (channels.every((value) => Number.isFinite(value))) { - return {red: channels[0], green: channels[1], blue: channels[2]}; - } - } - - const hexMatch = colorValue.match(/^#([0-9a-f]{3}|[0-9a-f]{6})$/i); - if (!hexMatch) { - return null; - } - - const normalizedHex = hexMatch[1].length === 3 - ? hexMatch[1].split('').map((value) => value + value).join('') - : hexMatch[1]; - return { - red: Number.parseInt(normalizedHex.slice(0, 2), 16), - green: Number.parseInt(normalizedHex.slice(2, 4), 16), - blue: Number.parseInt(normalizedHex.slice(4, 6), 16), - }; -}; - -const resolveLegendButtonFill = function (opacity) { - const referencePath = graphDiv.querySelector('.modebar-btn path'); - const referenceFill = referencePath ? window.getComputedStyle(referencePath).fill : null; - const fontColor = graphDiv._fullLayout && graphDiv._fullLayout.font - ? graphDiv._fullLayout.font.color - : null; - const parsedColor = ( - parseColor(referenceFill) - || parseColor(fontColor) - || {red: 68, green: 68, blue: 68} - ); - return ( - 'rgba(' - + parsedColor.red - + ', ' - + parsedColor.green - + ', ' - + parsedColor.blue - + ', ' - + opacity - + ')' - ); -}; - -const updateLegendButtonAppearance = function (legendVisible) { - const legendButton = graphDiv.querySelector('[data-legend-toggle="true"]'); - if (!legendButton) { - return; - } - - const legendIconPath = legendButton.querySelector('path'); - if (!legendIconPath) { - return; - } - - legendButton.classList.toggle('active', legendVisible); - legendButton.setAttribute('aria-pressed', String(legendVisible)); - legendIconPath.setAttribute( - 'style', - 'fill: ' + resolveLegendButtonFill(legendVisible ? 0.7 : 0.3) + ';', - ); -}; - -const applyLegendVisibility = function (legendVisible) { - const legend = graphDiv.querySelector('.legend'); - if (legend) { - legend.style.display = legendVisible ? 'inline' : 'none'; - legend.style.visibility = legendVisible ? 'visible' : 'hidden'; - legend.style.pointerEvents = legendVisible ? '' : 'none'; - } - - if (graphDiv.layout) { - graphDiv.layout.showlegend = legendVisible; - } - - if (graphDiv._fullLayout) { - graphDiv._fullLayout.showlegend = legendVisible; - } -}; - -const readLegendVisibility = function () { - if (graphDiv.dataset.legendVisible === 'true') { - return true; - } - - if (graphDiv.dataset.legendVisible === 'false') { - return false; - } - - const legend = graphDiv.querySelector('.legend'); - if (legend) { - return ( - window.getComputedStyle(legend).display !== 'none' - && window.getComputedStyle(legend).visibility !== 'hidden' - ); - } - - if (graphDiv.layout && typeof graphDiv.layout.showlegend === 'boolean') { - return graphDiv.layout.showlegend; - } - - if (graphDiv._fullLayout && typeof graphDiv._fullLayout.showlegend === 'boolean') { - return graphDiv._fullLayout.showlegend; - } - - return true; -}; - -const syncLegendVisibility = function (legendVisible) { - const resolvedLegendVisible = typeof legendVisible === 'boolean' - ? legendVisible - : readLegendVisibility(); - graphDiv.dataset.legendVisible = String(resolvedLegendVisible); - applyLegendVisibility(resolvedLegendVisible); - updateLegendButtonAppearance(resolvedLegendVisible); - return resolvedLegendVisible; -}; - -const toggleLegend = function (event) { - if (event) { - event.preventDefault(); - event.stopPropagation(); - } - - const currentValue = readLegendVisibility(); - const nextValue = !currentValue; - syncLegendVisibility(nextValue); -}; - -const installLegendToggleButton = function () { - const modebar = graphDiv.querySelector('.modebar'); - if (!modebar) { - return; - } - - if (!modebar.querySelector('.modebar-group')) { - return; - } - - let legendButton = modebar.querySelector('[data-legend-toggle="true"]'); - if (!legendButton) { - const legendButtonGroup = document.createElement('div'); - legendButtonGroup.className = 'modebar-group'; - - legendButton = document.createElement('a'); - legendButton.className = 'modebar-btn'; - legendButton.href = 'javascript:void(0)'; - legendButton.setAttribute('data-title', 'Toggle legend'); - legendButton.setAttribute('data-legend-toggle', 'true'); - legendButton.setAttribute('aria-label', 'Toggle legend'); - legendButton.setAttribute('role', 'button'); - legendButton.setAttribute('tabindex', '0'); - legendButton.innerHTML = [ - '', - ].join(''); - - legendButtonGroup.appendChild(legendButton); - modebar.appendChild(legendButtonGroup); - } - - legendButton.onclick = toggleLegend; - legendButton.onkeydown = function (event) { - if (event.key === 'Enter' || event.key === ' ') { - toggleLegend(event); - } - }; - - syncLegendVisibility(); -}; - -if (graphDiv.on) { - graphDiv.on('plotly_afterplot', installLegendToggleButton); - graphDiv.on('plotly_relayout', function (eventData) { - if (eventData && typeof eventData.showlegend === 'boolean') { - syncLegendVisibility(eventData.showlegend); - return; - } - - syncLegendVisibility(); - }); -} -syncLegendVisibility(); -window.requestAnimationFrame(installLegendToggleButton); -""" - - @staticmethod - def _theme_sync_post_script() -> str: - """ - Return client-side code for host dark/light theme changes. - """ - script = r""" -const graphDiv = document.getElementById('{plot_id}'); -if (!graphDiv || !window.Plotly) { - return; -} - -// Theme this figure was rendered with (Python-detected), used as the -// fallback when the host page exposes no detectable theme attribute -- -// e.g. some Jupyter front-ends -- so icons match the baked plot instead -// of defaulting to light. -const bakedThemeLayout = graphDiv._fullLayout || graphDiv.layout || {}; -const bakedTheme = bakedThemeLayout.plot_bgcolor === '__DARK_BACKGROUND_COLOR__' - ? 'dark' - : 'light'; - -const hostTheme = function () { - const materialScheme = ( - (document.body && document.body.getAttribute('data-md-color-scheme')) - || ( - document.documentElement - && document.documentElement.getAttribute('data-md-color-scheme') - ) - ); - if (materialScheme === 'slate') { - return 'dark'; - } - if (materialScheme === 'default') { - return 'light'; - } - - const jupyterThemeLight = ( - (document.body && document.body.getAttribute('data-jp-theme-light')) - || ( - document.documentElement - && document.documentElement.getAttribute('data-jp-theme-light') - ) - ); - if (jupyterThemeLight === 'false') { - return 'dark'; - } - if (jupyterThemeLight === 'true') { - return 'light'; - } - return bakedTheme; -}; - -const themeColors = function (theme) { - if (theme === 'dark') { - return { - background: '__DARK_BACKGROUND_COLOR__', - paperBackground: '__PAPER_BACKGROUND_COLOR__', - foreground: '__DARK_FOREGROUND_COLOR__', - axisFrame: '__DARK_AXIS_FRAME_COLOR__', - innerTickGrid: '__DARK_INNER_TICK_GRID_COLOR__', - hoverBackground: '__DARK_HOVER_BACKGROUND_COLOR__', - legend: '__DARK_LEGEND_BACKGROUND_COLOR__', - }; - } - return { - background: '__LIGHT_BACKGROUND_COLOR__', - paperBackground: '__PAPER_BACKGROUND_COLOR__', - foreground: '__LIGHT_FOREGROUND_COLOR__', - axisFrame: '__LIGHT_AXIS_FRAME_COLOR__', - innerTickGrid: '__LIGHT_INNER_TICK_GRID_COLOR__', - hoverBackground: '__LIGHT_HOVER_BACKGROUND_COLOR__', - legend: '__LIGHT_LEGEND_BACKGROUND_COLOR__', - }; -}; - -const correlationColorscale = function (colors) { - return [ - [0.0, '#d73027'], - [0.5, colors.background], - [1.0, '#4575b4'], - ]; -}; - -const themeSyncMeta = function () { - const meta = ( - (graphDiv.layout && graphDiv.layout.meta) - || (graphDiv._fullLayout && graphDiv._fullLayout.meta) - ); - if (!meta || typeof meta !== 'object') { - return {}; - } - const themeSync = meta.__THEME_SYNC_META_KEY__; - if (!themeSync || typeof themeSync !== 'object') { - return {}; - } - return themeSync; -}; - -const axisNames = function () { - const names = new Set(['xaxis', 'yaxis']); - [graphDiv.layout, graphDiv._fullLayout].forEach(function (layout) { - if (!layout) { - return; - } - Object.keys(layout).forEach(function (key) { - if (/^[xyz]axis[0-9]*$/.test(key)) { - names.add(key); - } - }); - }); - return names; -}; - -const applyAnnotationTheme = function (update, colors) { - const annotations = ( - (graphDiv.layout && graphDiv.layout.annotations) - || (graphDiv._fullLayout && graphDiv._fullLayout.annotations) - || [] - ); - for (let index = 0; index < annotations.length; index += 1) { - update['annotations[' + index + '].font.color'] = colors.foreground; - const annotation = annotations[index]; - if (annotation && annotation.name === '__METRICS_ANNOTATION_NAME__') { - update['annotations[' + index + '].bgcolor'] = colors.legend; - update['annotations[' + index + '].bordercolor'] = colors.axisFrame; - } - } -}; - -const applyAxisFrameShapeTheme = function (update, colors, themeSync) { - const shapeIndexes = themeSync.__THEME_SYNC_AXIS_FRAME_SHAPE_INDEXES_KEY__; - if (!Array.isArray(shapeIndexes)) { - return; - } - shapeIndexes.forEach(function (shapeIndex) { - if (!Number.isInteger(shapeIndex) || shapeIndex < 0) { - return; - } - update['shapes[' + shapeIndex + '].line.color'] = colors.axisFrame; - }); -}; - -const correlationHeatmapTraceIndexes = function (themeSync) { - if (themeSync.__THEME_SYNC_CORRELATION_HEATMAP_KEY__ !== true) { - return []; - } - const traces = graphDiv.data || []; - const indexes = []; - traces.forEach(function (trace, index) { - if (trace && trace.type === 'heatmap') { - indexes.push(index); - } - }); - return indexes; -}; - -const restyleCorrelationHeatmaps = function (colors, themeSync) { - const colorscale = correlationColorscale(colors); - return correlationHeatmapTraceIndexes(themeSync).map(function (traceIndex) { - return window.Plotly.restyle( - graphDiv, - {colorscale: [colorscale]}, - [traceIndex], - ); - }); -}; - -const rgbaFromColor = function (color, alpha) { - const hexMatch = color.match(/^#([0-9a-f]{3}|[0-9a-f]{6})$/i); - let red; - let green; - let blue; - if (hexMatch) { - let hex = hexMatch[1]; - if (hex.length === 3) { - hex = hex.split('').map(function (part) { - return part + part; - }).join(''); - } - red = parseInt(hex.slice(0, 2), 16); - green = parseInt(hex.slice(2, 4), 16); - blue = parseInt(hex.slice(4, 6), 16); - } else { - const parts = color.match(/(\d+(?:\.\d+)?)/g); - if (!parts || parts.length < 3) { - return color; - } - red = Number(parts[0]); - green = Number(parts[1]); - blue = Number(parts[2]); - } - return 'rgba(' + red + ', ' + green + ', ' + blue + ', ' + alpha + ')'; -}; - -const installModebarIconStyle = function (theme, colors) { - // Plotly paints modebar icon fills with non-important inline styles - // (and re-paints on hover), and the host plot id can start with a - // digit, so an id-based rule is invalid. A class-based !important - // rule with direct colors reliably themes every icon, inactive and - // hovered, in both light and dark hosts. - graphDiv.classList.add('ed-plotly-themed-modebar'); - const styleId = 'ed-plotly-modebar-icon-style'; - let style = document.getElementById(styleId); - if (!style) { - style = document.createElement('style'); - style.id = styleId; - document.head.appendChild(style); - } - const inactive = rgbaFromColor(colors.foreground, theme === 'dark' ? 0.62 : 0.55); - const active = rgbaFromColor(colors.foreground, theme === 'dark' ? 0.95 : 0.9); - style.textContent = ( - '.ed-plotly-themed-modebar .modebar-btn path { fill: ' + inactive + ' !important; }' - + '.ed-plotly-themed-modebar .modebar-btn:hover path,' - + '.ed-plotly-themed-modebar .modebar-btn.active path { fill: ' + active + ' !important; }' - ); -}; - -const applyTheme = function () { - const theme = hostTheme(); - const colors = themeColors(theme); - const syncMeta = themeSyncMeta(); - installModebarIconStyle(theme, colors); - - if (graphDiv.dataset.edPlotlyTheme === theme) { - return; - } - graphDiv.dataset.edPlotlyTheme = theme; - - const transparentPlot = syncMeta.__THEME_SYNC_CORRELATION_HEATMAP_KEY__ === true; - const modebarColor = rgbaFromColor(colors.foreground, theme === 'dark' ? 0.62 : 0.42); - const modebarActiveColor = rgbaFromColor(colors.foreground, theme === 'dark' ? 0.95 : 0.85); - const update = { - paper_bgcolor: colors.paperBackground, - plot_bgcolor: transparentPlot ? colors.paperBackground : colors.background, - 'modebar.bgcolor': colors.paperBackground, - 'modebar.color': modebarColor, - 'modebar.activecolor': modebarActiveColor, - 'font.color': colors.foreground, - 'title.font.color': colors.foreground, - 'legend.bgcolor': colors.legend, - 'legend.font.color': colors.foreground, - 'hoverlabel.bgcolor': colors.hoverBackground, - 'hoverlabel.bordercolor': colors.axisFrame, - 'hoverlabel.font.color': colors.foreground, - }; - - axisNames().forEach(function (axisName) { - update[axisName + '.color'] = colors.foreground; - update[axisName + '.gridcolor'] = colors.innerTickGrid; - update[axisName + '.linecolor'] = colors.axisFrame; - update[axisName + '.zerolinecolor'] = colors.innerTickGrid; - update[axisName + '.title.font.color'] = colors.foreground; - update[axisName + '.tickfont.color'] = colors.foreground; - }); - applyAnnotationTheme(update, colors); - applyAxisFrameShapeTheme(update, colors, syncMeta); - - try { - const result = window.Plotly.relayout(graphDiv, update); - const restyleResults = restyleCorrelationHeatmaps(colors, syncMeta); - const pending = [result].concat(restyleResults).filter(function (item) { - return item && typeof item.then === 'function'; - }); - if (pending.length > 0) { - Promise.all(pending).then(function () { - window.Plotly.redraw(graphDiv); - }); - } else { - window.Plotly.redraw(graphDiv); - } - } catch (_error) { - // Keep theme switching from breaking interaction with the figure. - } -}; - -if (graphDiv.on) { - graphDiv.on('plotly_afterplot', applyTheme); -} - -if (window.MutationObserver) { - const themeObserver = new MutationObserver(function () { - graphDiv.dataset.edPlotlyTheme = ''; - applyTheme(); - }); - const attributeFilter = [ - 'data-md-color-scheme', - 'data-jp-theme-light', - 'data-jp-theme-name', - ]; - themeObserver.observe(document.documentElement, { - attributes: true, - attributeFilter: attributeFilter, - }); - if (document.body) { - themeObserver.observe(document.body, { - attributes: true, - attributeFilter: attributeFilter, - }); - } -} - -applyTheme(); -""" + @classmethod + def _html_post_script(cls, fig: object) -> str: + """ + Return the loader-delegating post script for a Plotly figure. + + Self-contained HTML (reports) reuses the shared + ``ed-figures.js`` behaviour — theme sync, resize, and the + legend-toggle button — instead of carrying an inline copy, so + the loader stays the single source of truth. The loader is + embedded once per page by :meth:`_standalone_loader_script`; + this script hands the rendered graph div to its exposed entry + points. ``{plot_id}`` is substituted by Plotly's ``to_html``; + the JSON payloads pass through unchanged. + """ + theme = json.dumps(cls._ed_theme_payload()) + theme_sync = json.dumps(cls._ed_theme_sync_payload(fig)) + has_legend = 'true' if cls._has_visible_legend(fig) else 'false' 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__', - THEME_SYNC_AXIS_FRAME_SHAPE_INDEXES_KEY, - ) - .replace( - '__THEME_SYNC_CORRELATION_HEATMAP_KEY__', - THEME_SYNC_CORRELATION_HEATMAP_KEY, - ) - .replace('__PAPER_BACKGROUND_COLOR__', PAPER_BACKGROUND_COLOR) - .replace('__DARK_BACKGROUND_COLOR__', DARK_BACKGROUND_COLOR) - .replace('__DARK_FOREGROUND_COLOR__', DARK_FOREGROUND_COLOR) - .replace('__DARK_AXIS_FRAME_COLOR__', DARK_AXIS_FRAME_COLOR) - .replace('__DARK_INNER_TICK_GRID_COLOR__', DARK_INNER_TICK_GRID_COLOR) - .replace('__DARK_HOVER_BACKGROUND_COLOR__', DARK_HOVER_BACKGROUND_COLOR) - .replace('__DARK_LEGEND_BACKGROUND_COLOR__', DARK_LEGEND_BACKGROUND_COLOR) - .replace('__LIGHT_BACKGROUND_COLOR__', LIGHT_BACKGROUND_COLOR) - .replace('__LIGHT_FOREGROUND_COLOR__', LIGHT_FOREGROUND_COLOR) - .replace('__LIGHT_AXIS_FRAME_COLOR__', LIGHT_AXIS_FRAME_COLOR) - .replace('__LIGHT_INNER_TICK_GRID_COLOR__', LIGHT_INNER_TICK_GRID_COLOR) - .replace('__LIGHT_HOVER_BACKGROUND_COLOR__', LIGHT_HOVER_BACKGROUND_COLOR) - .replace('__LIGHT_LEGEND_BACKGROUND_COLOR__', LIGHT_LEGEND_BACKGROUND_COLOR) + "var graphDiv = document.getElementById('{plot_id}');\n" + 'if (!graphDiv || !window.edFigures || !window.edFigures.watchTheme) {\n' + ' return;\n' + '}\n' + f'window.edFigures.watchTheme(graphDiv, {theme}, {theme_sync});\n' + 'window.edFigures.watchResize(graphDiv);\n' + f'if ({has_legend}) {{\n' + ' window.edFigures.installLegendToggle(graphDiv);\n' + '}' ) - @staticmethod - def _resize_sync_post_script() -> str: - """ - Return client-side code to resize hidden-tab Plotly outputs. - """ - return r""" -const graphDiv = document.getElementById('{plot_id}'); -if (!graphDiv || !window.Plotly || !window.Plotly.Plots) { - return; -} - -let pendingResize = false; -const resizePlot = function () { - if (pendingResize) { - return; - } - pendingResize = true; - window.requestAnimationFrame(function () { - pendingResize = false; - if (!graphDiv.isConnected || graphDiv.offsetParent === null) { - return; - } - window.Plotly.Plots.resize(graphDiv); - }); -}; - -const scheduleResize = function () { - resizePlot(); - window.setTimeout(resizePlot, 50); - window.setTimeout(resizePlot, 250); -}; - -if (window.ResizeObserver) { - const resizeObserver = new ResizeObserver(scheduleResize); - resizeObserver.observe(graphDiv); - if (graphDiv.parentElement) { - resizeObserver.observe(graphDiv.parentElement); - } -} - -document.addEventListener('visibilitychange', function () { - if (!document.hidden) { - scheduleResize(); - } -}); -window.addEventListener('focus', scheduleResize); -window.addEventListener('pageshow', scheduleResize); -scheduleResize(); -""" - @classmethod - def _html_post_script(cls, fig: object) -> str | None: - """Return concatenated HTML post scripts for a Plotly figure.""" - scripts: list[str] = [ - cls._theme_sync_post_script(), - cls._resize_sync_post_script(), - ] - if cls._has_visible_legend(fig): - scripts.append(cls._modebar_legend_toggle_post_script()) - return '\n'.join(cls._scoped_html_post_script(script) for script in scripts) - - @staticmethod - def _scoped_html_post_script(script: str) -> str: + def _standalone_loader_script(cls) -> str: """ - Return one HTML post script wrapped in its own block scope. + Return the shared figure loader wrapped in a ``' @staticmethod def _figure_meta(fig: object) -> dict[str, object] | None: @@ -1980,6 +1416,7 @@ def serialize_html( fig: object, *, include_plotlyjs: bool | str, + include_helper_loader: bool = True, mode: FigureEmbedMode = FigureEmbedMode.STANDALONE, force_template: str | None = None, axis_frame_color: str | None = None, @@ -1994,6 +1431,13 @@ def serialize_html( Plotly figure to serialize. include_plotlyjs : bool | str Plotly JavaScript inclusion mode passed to Plotly. + include_helper_loader : bool, default=True + Whether to embed the shared ``ed-figures.js`` loader that + the eager post script delegates to (theme sync, resize, + legend). Defaults to ``True`` so a self-contained snippet + keeps those controls even when Plotly itself is provided + externally (``include_plotlyjs=False``). A multi-figure page + embeds it once and passes ``False`` for later figures. mode : FigureEmbedMode, default=FigureEmbedMode.STANDALONE Embedding mode. ``SHARED`` emits a lazy placeholder for the docs loader; ``INLINE``/``STANDALONE`` serialize eagerly. @@ -2052,7 +1496,15 @@ def serialize_html( config=cls._get_config(), post_script=cls._html_post_script(fig), ) - return cls._wrap_html_figure(fig, html_fig) + wrapped = cls._wrap_html_figure(fig, html_fig) + # Embed the shared loader so the eager post script has a + # ``window.edFigures`` to delegate to. Decoupled from + # ``include_plotlyjs`` (Plotly may be supplied externally): a + # multi-figure page sets ``include_helper_loader=False`` for + # later figures so the loader is embedded only once. + if include_helper_loader: + wrapped = f'{cls._standalone_loader_script()}\n{wrapped}' + return wrapped @classmethod def _apply_background_color( diff --git a/src/easydiffraction/display/structure/builder.py b/src/easydiffraction/display/structure/builder.py index 841f0617c..f6c067ddc 100644 --- a/src/easydiffraction/display/structure/builder.py +++ b/src/easydiffraction/display/structure/builder.py @@ -138,10 +138,7 @@ def _cell_lengths_angles( def _reciprocal_lengths(cell: object) -> np.ndarray: """Return the reciprocal-cell axis lengths a*, b*, c*.""" a, b, c, alpha, beta, gamma = _cell_lengths_angles(cell) - al, be, ga = np.radians([alpha, beta, gamma]) - ca, cb, cg = np.cos([al, be, ga]) - omega = np.sqrt(1.0 - ca * ca - cb * cb - cg * cg + 2.0 * ca * cb * cg) - return np.array([np.sin(al) / (a * omega), np.sin(be) / (b * omega), np.sin(ga) / (c * omega)]) + return np.array(ecr.reciprocal_cell_lengths(a, b, c, alpha, beta, gamma)) def _lattice_shifts( diff --git a/src/easydiffraction/display/tablers/pandas.py b/src/easydiffraction/display/tablers/pandas.py index 5327cb830..fa42ab160 100644 --- a/src/easydiffraction/display/tablers/pandas.py +++ b/src/easydiffraction/display/tablers/pandas.py @@ -120,17 +120,33 @@ def _build_html(self, alignments: object, df: object) -> str: border = f'1px solid {BORDER_COLOR}' header = f'{_CELL_STYLE}; border-bottom: {border}; font-weight: bold' index = f'{_CELL_STYLE}; color: {INDEX_COLOR}; font-weight: normal; text-align: right' + # ``display: table`` overrides MkDocs Material's + # ``table:not([class]) { display: inline-block }`` rule. Left as + # inline-block the table drops out of the collapsing-border + # model, so the header's translucent ``border-bottom`` stacks + # into a darker line than the outer border and stops one pixel + # short of the right edge. The wrapping ``overflow-x: auto`` div + # (added below) restores the horizontal scrolling that + # Material's ``inline-block`` would otherwise have provided for + # wide tables. table_style = ( - f'border: {border}; border-collapse: collapse; margin-top: 0.5em; margin-left: 0.5em' + f'border: {border}; border-collapse: collapse; display: table; ' + f'margin-top: 0.5em; margin-left: 0.5em' ) header_cells = ''.join( f'{html.escape(str(column))}' for column, align in zip(columns, aligns, strict=False) ) + # ``border-bottom: 0`` neutralises hosts (e.g. JupyterLab's + # ``.jp-RenderedHTMLCommon thead``) that paint an opaque header + # rule on the thead element. Left in place that rule wins the + # border collapse and recolours the divider; zeroing it keeps + # the header/body divider the same translucent grey as the outer + # border, sourced only from the header cells' ``border-bottom``. head = ( f'' - f'' + f'' f'{header_cells}' ) parts = [head] @@ -142,7 +158,7 @@ def _build_html(self, alignments: object, df: object) -> str: index_cell = f'' parts.append(f'{index_cell}{cells}') parts.append('
{html.escape(str(idx))}
') - return ''.join(parts) + return f'
{"".join(parts)}
' def build_renderable(self, alignments: object, df: object) -> object: """ diff --git a/src/easydiffraction/io/cif/iucr_writer.py b/src/easydiffraction/io/cif/iucr_writer.py index 644f1e091..761814245 100644 --- a/src/easydiffraction/io/cif/iucr_writer.py +++ b/src/easydiffraction/io/cif/iucr_writer.py @@ -276,7 +276,7 @@ def _write_atom_site_sections(lines: list[str], structure: object) -> None: rows = [ _atom_site_row(atom_site) for atom_site in atom_sites - if _adp_family(atom_site) == family + if _adp_iso_family(atom_site) == family ] if not rows: continue @@ -291,7 +291,7 @@ def _write_atom_site_aniso_sections(lines: list[str], structure: object) -> None str(_attribute_value(atom_site, 'label')): atom_site for atom_site in _collection_values(getattr(structure, 'atom_sites', None)) } - for family in ('B', 'U'): + for family in ('B', 'U', 'beta'): rows = [ _atom_site_aniso_row(aniso_site) for aniso_site in aniso_sites @@ -930,9 +930,22 @@ def _atom_site_for_aniso( def _adp_family(atom_site: object) -> str: - """Return ``B`` or ``U`` for an atom-site ADP convention.""" - adp_type = _attribute_value(atom_site, 'adp_type') - return 'B' if str(adp_type).lower().startswith('b') else 'U' + """ + Return ``B``, ``U``, or ``beta`` for an atom-site ADP convention. + """ + adp_type = str(_attribute_value(atom_site, 'adp_type')).lower() + if adp_type == 'beta': + return 'beta' + return 'B' if adp_type.startswith('b') else 'U' + + +def _adp_iso_family(atom_site: object) -> str: + """ + Return ``B`` or ``U`` for the equivalent-isotropic atom-site loop. + """ + # beta has no isotropic CIF tag; its equivalent isotropic value is + # written in the B_iso_or_equiv column alongside the B family. + return 'U' if _adp_family(atom_site) == 'U' else 'B' def _sc_refln_row(refln: object) -> tuple[object, ...]: diff --git a/src/easydiffraction/io/cif/serialize.py b/src/easydiffraction/io/cif/serialize.py index c00580bc0..ee275c751 100644 --- a/src/easydiffraction/io/cif/serialize.py +++ b/src/easydiffraction/io/cif/serialize.py @@ -34,6 +34,7 @@ _ADP_FAMILY_B = 'B' _ADP_FAMILY_U = 'U' +_ADP_FAMILY_BETA = 'beta' def format_value(value: object) -> str: @@ -255,14 +256,19 @@ def _adp_family_from_type(adp_type: str) -> str: ) adp_type_enum = AdpTypeEnum(adp_type) + if adp_type_enum is AdpTypeEnum.BETA: + return _ADP_FAMILY_BETA if adp_type_enum in {AdpTypeEnum.UISO, AdpTypeEnum.UANI}: return _ADP_FAMILY_U return _ADP_FAMILY_B def _adp_family_for_atom_site(item: object) -> str: - """Return the ADP tag family for an atom-site row.""" - return _adp_family_from_type(item.adp_type.value) + """Return the ADP tag family for an atom-site (isotropic) row.""" + family = _adp_family_from_type(item.adp_type.value) + # beta has no _atom_site.beta_iso_or_equiv tag; emit a beta atom's + # equivalent isotropic value in the B_iso_or_equiv column instead. + return _ADP_FAMILY_B if family == _ADP_FAMILY_BETA else family def _adp_family_for_atom_site_aniso(collection: object, item: object) -> str: @@ -280,6 +286,7 @@ def _group_items_by_adp_family( groups = { _ADP_FAMILY_B: [], _ADP_FAMILY_U: [], + _ADP_FAMILY_BETA: [], } for item in items: groups[family_fn(item)].append(item) diff --git a/src/easydiffraction/report/data_context.py b/src/easydiffraction/report/data_context.py index 2cbe44ac5..09aa940f4 100644 --- a/src/easydiffraction/report/data_context.py +++ b/src/easydiffraction/report/data_context.py @@ -1034,6 +1034,14 @@ def _plain_unit_text(value: str) -> str: def _descriptor_units(parameter: object, *, context: str) -> str: """Return descriptor units without probing missing attributes.""" + # Prefer the canonical units API so type-aware overrides (e.g. the + # dimensionless beta ADP tensor) are honoured consistently with the + # GUI and fit-report paths, not just the static display metadata. + # ``resolve_display_units`` is a method, so read it directly rather + # than via ``_safe_attr`` (which only exposes public data attrs). + resolver = getattr(parameter, 'resolve_display_units', None) + if callable(resolver) and context in {'latex', 'html', 'gui'}: + return resolver(context) display_handler = _safe_attr(parameter, 'display_handler') if display_handler is not None: if context == 'latex' and display_handler.latex_units is not None: diff --git a/src/easydiffraction/report/html_renderer.py b/src/easydiffraction/report/html_renderer.py index d20656a90..bd07da02c 100644 --- a/src/easydiffraction/report/html_renderer.py +++ b/src/easydiffraction/report/html_renderer.py @@ -176,6 +176,9 @@ def _fit_figure_html_context( ) -> dict[str, str]: """Return fit figure HTML snippets by experiment id.""" include_plotlyjs: bool | str = True if offline else 'cdn' + # The shared helper loader is embedded once, with the first figure; + # later figures reuse the page-level ``window.edFigures``. + include_helper_loader = True report_style = report_style_context() rendered: dict[str, str] = {} for experiment in _experiment_contexts(context): @@ -187,9 +190,11 @@ def _fit_figure_html_context( rendered[experiment_id] = _figure_html( figure, include_plotlyjs=include_plotlyjs, + include_helper_loader=include_helper_loader, report_style=report_style, ) include_plotlyjs = False + include_helper_loader = False return rendered @@ -317,6 +322,7 @@ def _figure_html( figure: object, *, include_plotlyjs: bool | str, + include_helper_loader: bool = True, report_style: dict[str, object], ) -> str: """Return an HTML snippet for one figure-like object.""" @@ -325,6 +331,7 @@ def _figure_html( return PlotlyPlotter.serialize_html( figure, include_plotlyjs=include_plotlyjs, + include_helper_loader=include_helper_loader, mode=FigureEmbedMode.STANDALONE, force_template='plotly_white', axis_frame_color=str(report_style['axis_hex']), diff --git a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py index c4a495072..ddc866515 100644 --- a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py +++ b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py @@ -296,3 +296,90 @@ def test_last_powder_refln_records_reads_xray_charge_structure_factor(): assert records[0].d_spacing == pytest.approx(2.5) assert records[0].f_calc == pytest.approx(10.0) assert records[0].f_squared_calc == pytest.approx(100.0) + + +def _make_beta_structure(): + from easydiffraction.datablocks.structure.item.base import Structure + + structure = Structure(name='test') + structure.space_group.name_h_m = 'P 1' + structure.cell.length_a = 10.0 + structure.cell.length_b = 10.0 + structure.cell.length_c = 10.0 + structure.atom_sites.create(label='Fe', type_symbol='Fe', adp_iso=0.0) + structure.atom_sites['Fe'].adp_type = 'beta' + structure._sync_atom_site_aniso() + aniso = structure.atom_site_aniso['Fe'] + aniso.adp_11 = 0.001 + aniso.adp_22 = 0.002 + aniso.adp_33 = 0.003 + aniso.adp_12 = -0.0004 + aniso.adp_13 = 0.0001 + aniso.adp_23 = -0.0002 + return structure + + +def test_update_aniso_beta_passes_stored_beta_through_unchanged(): + import math + + from easydiffraction.analysis.calculators.cryspy import CryspyCalculator + + structure = _make_beta_structure() + cryspy_model_dict = { + 'unit_cell_parameters': [10.0, 10.0, 10.0, math.pi / 2, math.pi / 2, math.pi / 2], + 'atom_site_aniso_index': [0], + 'atom_beta': [[0.0], [0.0], [0.0], [0.0], [0.0], [0.0]], + } + + CryspyCalculator._update_aniso_beta(cryspy_model_dict, structure) + + beta = cryspy_model_dict['atom_beta'] + assert beta[0][0] == pytest.approx(0.001) + assert beta[1][0] == pytest.approx(0.002) + assert beta[2][0] == pytest.approx(0.003) + assert beta[3][0] == pytest.approx(-0.0004) + assert beta[4][0] == pytest.approx(0.0001) + assert beta[5][0] == pytest.approx(-0.0002) + + +def test_update_structure_zeroes_biso_for_beta_atoms(): + from easydiffraction.analysis.calculators.cryspy import CryspyCalculator + + structure = _make_beta_structure() + cryspy_model_dict = { + 'unit_cell_parameters': [10.0, 10.0, 10.0, 0.0, 0.0, 0.0], + 'atom_fract_xyz': [[0.0], [0.0], [0.0]], + 'atom_occupancy': [1.0], + 'atom_b_iso': [123.0], + } + + CryspyCalculator._update_structure_in_cryspy_dict(cryspy_model_dict, structure) + + assert cryspy_model_dict['atom_b_iso'][0] == 0.0 + + +def test_temporarily_convert_to_u_notation_stashes_and_restores_beta(): + import math + + from easydiffraction.analysis.calculators.cryspy import CryspyCalculator + from easydiffraction.datablocks.structure.categories.atom_sites.enums import AdpTypeEnum + + structure = _make_beta_structure() + # cryspy parses only U/B aniso tags, so a beta atom is sent as Uani: + # U_11 = beta_11 / (2*pi**2 * a*^2), with a* = 1/10 for this cell. + expected_u11 = 0.001 / (2.0 * math.pi**2 * (1.0 / 10.0) ** 2) + + saved = CryspyCalculator._temporarily_convert_to_u_notation(structure) + + atom = structure.atom_sites['Fe'] + aniso = structure.atom_site_aniso['Fe'] + assert atom.adp_type.value == AdpTypeEnum.UANI.value + assert aniso.adp_11.value == pytest.approx(expected_u11) + assert '_atom_site_aniso.U_11' in aniso.adp_11._cif_handler.names + + CryspyCalculator._restore_from_u_notation(structure, saved) + + assert atom.adp_type.value == AdpTypeEnum.BETA.value + assert aniso.adp_11.value == pytest.approx(0.001) + assert aniso.adp_23.value == pytest.approx(-0.0002) + assert '_atom_site_aniso.beta_11' in aniso.adp_11._cif_handler.names diff --git a/tests/unit/easydiffraction/crystallography/test_crystallography.py b/tests/unit/easydiffraction/crystallography/test_crystallography.py index e8608f18d..1a067b823 100644 --- a/tests/unit/easydiffraction/crystallography/test_crystallography.py +++ b/tests/unit/easydiffraction/crystallography/test_crystallography.py @@ -1,6 +1,8 @@ # SPDX-FileCopyrightText: 2025 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause +import pytest + def test_module_import(): import easydiffraction.crystallography.crystallography as MUT @@ -23,3 +25,61 @@ def test_symmetry_operators_falls_back_to_identity_for_unlisted_group(): rotation, translation = ops[0] assert np.array_equal(rotation, np.eye(3, dtype=int)) assert np.array_equal(translation, np.zeros(3)) + + +def test_reciprocal_cell_lengths_orthorhombic(): + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + # For 90-degree angles the reciprocal edges are simply 1/a, 1/b, 1/c. + a_star, b_star, c_star = reciprocal_cell_lengths(5.0, 6.0, 8.0, 90.0, 90.0, 90.0) + + assert a_star == pytest.approx(1.0 / 5.0) + assert b_star == pytest.approx(1.0 / 6.0) + assert c_star == pytest.approx(1.0 / 8.0) + + +def test_reciprocal_cell_lengths_cubic_isotropic(): + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + a_star, b_star, c_star = reciprocal_cell_lengths(10.13, 10.13, 10.13, 90.0, 90.0, 90.0) + + assert a_star == pytest.approx(1.0 / 10.13) + assert a_star == pytest.approx(b_star) + assert b_star == pytest.approx(c_star) + + +def test_reciprocal_cell_lengths_monoclinic_matches_volume_formula(): + import numpy as np + + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + a, b, c, alpha, beta, gamma = 5.0, 6.0, 7.0, 90.0, 100.0, 90.0 + a_star, b_star, c_star = reciprocal_cell_lengths(a, b, c, alpha, beta, gamma) + + # a* = b*c*sin(alpha) / V, with V the direct-cell volume. + al, be, ga = np.radians([alpha, beta, gamma]) + omega = np.sqrt( + 1.0 + - np.cos(al) ** 2 + - np.cos(be) ** 2 + - np.cos(ga) ** 2 + + 2.0 * np.cos(al) * np.cos(be) * np.cos(ga) + ) + volume = a * b * c * omega + assert a_star == pytest.approx(b * c * np.sin(al) / volume) + assert b_star == pytest.approx(a * c * np.sin(be) / volume) + assert c_star == pytest.approx(a * b * np.sin(ga) / volume) + + +def test_reciprocal_cell_lengths_rejects_non_positive_edge(): + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + with pytest.raises(ValueError, match='Non-positive cell edge'): + reciprocal_cell_lengths(0.0, 6.0, 8.0, 90.0, 90.0, 90.0) + + +def test_reciprocal_cell_lengths_rejects_degenerate_angles(): + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + with pytest.raises(ValueError, match='Degenerate cell angles'): + reciprocal_cell_lengths(5.0, 6.0, 8.0, 150.0, 150.0, 150.0) diff --git a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py index 383c6e429..8e30cd548 100644 --- a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py +++ b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py @@ -4,6 +4,8 @@ import math +import pytest + # ------------------------------------------------------------------ # Module import # ------------------------------------------------------------------ @@ -495,3 +497,65 @@ def test_adp_iso_not_free_when_aniso(self): structure.atom_sites['Si'].adp_type = 'Bani' structure.atom_sites._update() assert structure.atom_sites['Si'].adp_iso.free is False + + +class TestBetaDisplayAndTags: + def _make_beta_structure(self): + from easydiffraction.datablocks.structure.item.base import Structure + + structure = Structure(name='test') + structure.space_group.name_h_m = 'P 1' + structure.cell.length_a = 5.0 + structure.cell.length_b = 6.0 + structure.cell.length_c = 8.0 + structure.atom_sites.create(label='Fe', type_symbol='Fe', adp_iso=0.0) + structure.atom_sites['Fe'].adp_type = 'beta' + structure._sync_atom_site_aniso() + return structure + + def test_beta_suppresses_display_units(self): + structure = self._make_beta_structure() + aniso = structure.atom_site_aniso['Fe'] + assert aniso.adp_11.resolve_display_units('gui') == '' + assert aniso.adp_12.resolve_display_units('latex') == '' + + def test_uani_keeps_angstrom_squared_units(self): + structure = self._make_beta_structure() + structure.atom_sites['Fe'].adp_type = 'Uani' + aniso = structure.atom_site_aniso['Fe'] + assert aniso.adp_11.resolve_display_units('gui') == 'Ų' + + def test_beta_cif_names_registered_on_aniso_components(self): + from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import ( + AtomSiteAniso, + ) + + entry = AtomSiteAniso() + assert '_atom_site_aniso.beta_11' in entry.adp_11._cif_handler.names + assert '_atom_site_aniso.beta_23' in entry.adp_23._cif_handler.names + + def test_off_diagonal_accepts_negative_value(self): + from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import ( + AtomSiteAniso, + ) + + # Off-diagonal components (any convention, beta included) may be + # negative; the validator is unrestricted. + entry = AtomSiteAniso() + entry.adp_12 = -0.0005 + entry.adp_13 = -0.00047650724 + assert entry.adp_12.value == -0.0005 + assert entry.adp_13.value == pytest.approx(-0.00047650724) + + def test_diagonal_rejects_negative_value_in_raise_mode(self, monkeypatch): + from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import ( + AtomSiteAniso, + ) + from easydiffraction.utils.logging import Logger + + # Diagonal components keep the non-negative range guard + # (RangeValidator(ge=0.0, le=10.0)); a negative value is rejected. + monkeypatch.setattr(Logger, '_reaction', Logger.Reaction.RAISE, raising=True) + entry = AtomSiteAniso() + with pytest.raises(TypeError, match='outside'): + entry.adp_11 = -0.1 diff --git a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py index 2958fa494..baf4374e4 100644 --- a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py +++ b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py @@ -417,3 +417,246 @@ def test_cif_round_trip_redrives_letter(self): reloaded._update_categories() assert reloaded.atom_sites['A'].wyckoff_letter.value == 'a' assert reloaded.atom_sites['A'].multiplicity.value == 1 + + +# ------------------------------------------------------------------ +# Beta-tensor conversion (cell-dependent) +# ------------------------------------------------------------------ + + +class TestBetaConversion: + def _make_structure(self): + from easydiffraction.datablocks.structure.item.base import Structure + + structure = Structure(name='test') + structure.space_group.name_h_m = 'P 1' + structure.cell.length_a = 5.0 + structure.cell.length_b = 6.0 + structure.cell.length_c = 8.0 + structure.atom_sites.create(label='Fe', type_symbol='Fe', adp_iso=0.0) + structure.atom_sites['Fe'].adp_type = 'Uani' + structure._sync_atom_site_aniso() + return structure + + def _set_aniso(self, structure, vals): + aniso = structure.atom_site_aniso['Fe'] + aniso.adp_11, aniso.adp_22, aniso.adp_33 = vals[0], vals[1], vals[2] + aniso.adp_12, aniso.adp_13, aniso.adp_23 = vals[3], vals[4], vals[5] + return aniso + + def _read_aniso(self, structure): + aniso = structure.atom_site_aniso['Fe'] + return ( + aniso.adp_11.value, + aniso.adp_22.value, + aniso.adp_33.value, + aniso.adp_12.value, + aniso.adp_13.value, + aniso.adp_23.value, + ) + + def test_uani_to_beta_round_trip(self): + import math + + structure = self._make_structure() + u_vals = (0.012, 0.008, 0.015, -0.002, 0.001, -0.003) + self._set_aniso(structure, u_vals) + structure.atom_sites['Fe'].adp_type = 'beta' + structure.atom_sites['Fe'].adp_type = 'Uani' + for got, expected in zip(self._read_aniso(structure), u_vals, strict=True): + assert math.isclose(got, expected, rel_tol=1e-9, abs_tol=1e-12) + + def test_uani_to_beta_uses_reciprocal_formula(self): + import math + + structure = self._make_structure() + self._set_aniso(structure, (0.012, 0.0, 0.0, 0.0, 0.0, 0.0)) + structure.atom_sites['Fe'].adp_type = 'beta' + # beta_11 = 2*pi**2 * U_11 * a*^2, with a* = 1/5 for this cell. + expected = 2.0 * math.pi**2 * 0.012 * (1.0 / 5.0) ** 2 + assert math.isclose(structure.atom_site_aniso['Fe'].adp_11.value, expected, rel_tol=1e-9) + + def test_bani_to_beta_round_trip(self): + import math + + structure = self._make_structure() + structure.atom_sites['Fe'].adp_type = 'Bani' + b_vals = (0.9, 0.6, 1.2, -0.1, 0.05, -0.15) + self._set_aniso(structure, b_vals) + structure.atom_sites['Fe'].adp_type = 'beta' + structure.atom_sites['Fe'].adp_type = 'Bani' + for got, expected in zip(self._read_aniso(structure), b_vals, strict=True): + assert math.isclose(got, expected, rel_tol=1e-9, abs_tol=1e-12) + + def test_param_identity_preserved_uani_to_beta(self): + structure = self._make_structure() + self._set_aniso(structure, (0.01, 0.01, 0.01, 0.0, 0.0, 0.0)) + before = structure.atom_site_aniso['Fe'].adp_11 + structure.atom_sites['Fe'].adp_type = 'beta' + after = structure.atom_site_aniso['Fe'].adp_11 + assert before is after + + def test_beta_to_biso_collapses_to_b_equivalent(self): + import math + + structure = self._make_structure() + self._set_aniso(structure, (0.012, 0.008, 0.015, 0.0, 0.0, 0.0)) + structure.atom_sites['Fe'].adp_type = 'beta' + structure.atom_sites['Fe'].adp_type = 'Biso' + u_eq = (0.012 + 0.008 + 0.015) / 3.0 + expected = 8.0 * math.pi**2 * u_eq + assert math.isclose(structure.atom_sites['Fe'].adp_iso.value, expected, rel_tol=1e-6) + + def test_switch_to_beta_on_unattached_atom_defers(self): + from easydiffraction.datablocks.structure.categories.atom_sites.default import AtomSite + + # Inside create() the atom has no parent yet, so the beta switch + # defers the cell-dependent conversion (the structure's aniso sync + # completes it on add) rather than raising. + site = AtomSite() + site.adp_type = 'beta' + assert site.adp_type.value == 'beta' + + def test_create_with_inline_beta_adp_type(self): + from easydiffraction.datablocks.structure.item.base import Structure + + structure = Structure(name='test') + structure.space_group.name_h_m = 'P 1' + structure.cell.length_a = 5.0 + structure.cell.length_b = 6.0 + structure.cell.length_c = 8.0 + # adp_type='beta' passed inline to create(): the atom is created + # with a zero-filled aniso row, ready for direct assignment. + structure.atom_sites.create( + label='Fe', + type_symbol='Fe', + fract_x=0.1, + fract_y=0.2, + fract_z=0.3, + adp_type='beta', + ) + assert structure.atom_sites['Fe'].adp_type.value == 'beta' + aniso = structure.atom_site_aniso['Fe'] + assert aniso.adp_11.value == 0.0 + aniso.adp_11 = 0.0071 + assert aniso.adp_11.value == 0.0071 + + def test_adp_iso_as_b_for_beta_atom_matches_b_equivalent(self): + import math + + structure = self._make_structure() + u_vals = (0.012, 0.008, 0.015, 0.0, 0.0, 0.0) + self._set_aniso(structure, u_vals) + structure.atom_sites['Fe'].adp_type = 'beta' + # F1 regression: equivalent B computed straight from the beta + # tensor, independent of the stored adp_iso. + u_eq = (0.012 + 0.008 + 0.015) / 3.0 + expected = 8.0 * math.pi**2 * u_eq + assert math.isclose(structure.atom_sites['Fe'].adp_iso_as_b, expected, rel_tol=1e-6) + + def test_adp_iso_as_b_for_beta_from_bani(self): + import math + + # F1 completeness: the equivalent B is correct for a beta atom + # reached from Bani too (B_eq = mean of the B diagonal). + structure = self._make_structure() + structure.atom_sites['Fe'].adp_type = 'Bani' + self._set_aniso(structure, (0.9, 0.6, 1.2, 0.0, 0.0, 0.0)) + structure.atom_sites['Fe'].adp_type = 'beta' + expected = (0.9 + 0.6 + 1.2) / 3.0 + assert math.isclose(structure.atom_sites['Fe'].adp_iso_as_b, expected, rel_tol=1e-6) + + def test_uiso_to_beta_seeds_and_converts_diagonal(self): + import math + + from easydiffraction.datablocks.structure.item.base import Structure + + # iso → anisotropic-beta seeding: the diagonal is seeded from the + # isotropic U then mapped to beta (off-diagonals stay zero). + structure = Structure(name='test') + structure.space_group.name_h_m = 'P 1' + structure.cell.length_a = 5.0 + structure.cell.length_b = 6.0 + structure.cell.length_c = 8.0 + structure.atom_sites.create(label='Fe', type_symbol='Fe', adp_type='Uiso', adp_iso=0.01) + structure.atom_sites['Fe'].adp_type = 'beta' + aniso = structure.atom_site_aniso['Fe'] + assert math.isclose(aniso.adp_11.value, 2.0 * math.pi**2 * 0.01 * (1.0 / 5.0) ** 2) + assert math.isclose(aniso.adp_22.value, 2.0 * math.pi**2 * 0.01 * (1.0 / 6.0) ** 2) + assert aniso.adp_12.value == 0.0 + + +# ------------------------------------------------------------------ +# ADP symmetry constraints during minimization +# ------------------------------------------------------------------ + + +class TestAdpSymmetryConstraintMinimizerBypass: + """Cover the ``called_by_minimizer`` ADP-constraint write path. + + When the minimizer drives anisotropic tensor components, symmetry + averaging on a special position can write back a value that is + transiently outside the diagonal ``RangeValidator(ge=0, le=10)``. + The minimizer path must apply it raw (``_set_value_from_minimizer``) + so the fit is not aborted, while the interactive path keeps the + validating setter. + """ + + def _make_cubic_bani(self): + from easydiffraction.datablocks.structure.item.base import Structure + + structure = Structure(name='test') + # P m -3 m Wyckoff a forces β11=β22=β33 and zero off-diagonals. + structure.space_group.name_h_m = 'P m -3 m' + structure.atom_sites.create( + label='Si', + type_symbol='Si', + adp_type='Bani', + adp_iso=0.3, + ) + structure._sync_atom_site_aniso() + aniso = structure.atom_site_aniso['Si'] + aniso.adp_11 = 0.3 + aniso.adp_22 = 0.3 + aniso.adp_33 = 0.3 + # Populate the Wyckoff letter so the ADP constraint pass engages. + structure.atom_sites._update() + return structure + + @staticmethod + def _drive_out_of_range(aniso): + # Distinct sub-zero diagonals (raw minimizer writes); the cubic + # constraint equalises them to an out-of-range value that differs + # from each current component, so the validating setter would fire. + aniso.adp_11._set_value_from_minimizer(-0.3) + aniso.adp_22._set_value_from_minimizer(-0.2) + aniso.adp_33._set_value_from_minimizer(-0.1) + + def test_minimizer_path_applies_out_of_range_tensor_without_raising(self, monkeypatch): + from easydiffraction.utils.logging import Logger + + structure = self._make_cubic_bani() + aniso = structure.atom_site_aniso['Si'] + self._drive_out_of_range(aniso) + + # RAISE mode makes the validating setter abort on a range breach. + monkeypatch.setattr(Logger, '_reaction', Logger.Reaction.RAISE, raising=True) + structure.atom_sites._apply_adp_symmetry_constraints(called_by_minimizer=True) + + # The constrained diagonals are equalised and applied raw, even + # though the value is below the validator's lower bound. + assert aniso.adp_11.value == aniso.adp_22.value == aniso.adp_33.value + assert aniso.adp_11.value < 0.0 + + def test_interactive_path_still_validates(self, monkeypatch): + import pytest + + from easydiffraction.utils.logging import Logger + + structure = self._make_cubic_bani() + aniso = structure.atom_site_aniso['Si'] + self._drive_out_of_range(aniso) + + monkeypatch.setattr(Logger, '_reaction', Logger.Reaction.RAISE, raising=True) + with pytest.raises(TypeError, match='outside'): + structure.atom_sites._apply_adp_symmetry_constraints(called_by_minimizer=False) diff --git a/tests/unit/easydiffraction/display/plotters/test_plotly.py b/tests/unit/easydiffraction/display/plotters/test_plotly.py index 5a69f5670..932e87f99 100644 --- a/tests/unit/easydiffraction/display/plotters/test_plotly.py +++ b/tests/unit/easydiffraction/display/plotters/test_plotly.py @@ -215,84 +215,126 @@ def test_composite_x_range_is_tight(): assert pp.PlotlyPlotter._composite_x_range(np.array([])) == (None, None) -def test_html_post_script_carries_theme_resize_and_legend_toggle(): +def test_html_post_script_delegates_to_shared_loader(): import plotly.graph_objects as go import easydiffraction.display.plotters.plotly as pp # A named trace gives the figure a visible legend, so the legend - # toggle is included. This post-script is embedded by the report - # (STANDALONE) serializer; the live loader provides the same - # behaviour via ed-figures.js instead. + # toggle is requested. The STANDALONE (report) serializer no longer + # inlines theme/resize/legend logic; it delegates to the shared + # ed-figures.js loader through ``window.edFigures``, which stays the + # single source of that behaviour. fig = go.Figure() fig.add_trace(go.Scatter(x=[0, 1, 2], y=[1, 2, 3], name='calc')) post_script = pp.PlotlyPlotter._html_post_script(fig) - assert 'data-jp-theme-light' in post_script - assert 'data-md-color-scheme' in post_script - assert 'graphDiv.dataset.edPlotlyTheme' in post_script - assert f"background: '{pp.DARK_BACKGROUND_COLOR}'" in post_script - assert f"background: '{pp.LIGHT_BACKGROUND_COLOR}'" in post_script - assert f"axisFrame: '{pp.DARK_AXIS_FRAME_COLOR}'" in post_script - assert f"axisFrame: '{pp.LIGHT_AXIS_FRAME_COLOR}'" in post_script - assert f"innerTickGrid: '{pp.DARK_INNER_TICK_GRID_COLOR}'" in post_script - assert f"innerTickGrid: '{pp.LIGHT_INNER_TICK_GRID_COLOR}'" in post_script - assert f"hoverBackground: '{pp.DARK_HOVER_BACKGROUND_COLOR}'" in post_script - assert f"legend: '{pp.DARK_LEGEND_BACKGROUND_COLOR}'" in post_script - assert "'modebar.color'" in post_script - assert "'modebar.activecolor'" in post_script - assert 'rgbaFromColor' in post_script - # Modebar icons are also themed via a class-based !important rule so - # they stay visible regardless of Plotly's inline fills. - assert 'ed-plotly-themed-modebar' in post_script - 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 - assert 'window.Plotly.relayout(graphDiv, update)' in post_script - assert 'Promise.all(pending).then(function () {' in post_script - assert 'window.Plotly.Plots.resize(graphDiv)' in post_script - assert "document.addEventListener('visibilitychange'" in post_script - assert "window.addEventListener('focus', scheduleResize);" in post_script - assert 'new ResizeObserver(scheduleResize)' in post_script - assert 'data-legend-toggle="true"' in post_script - assert 'Toggle legend' in post_script - assert 'graphDiv.dataset.legendVisible' in post_script - assert 'const applyLegendVisibility = function (legendVisible) {' in post_script - assert "legend.style.display = legendVisible ? 'inline' : 'none';" in post_script - assert 'const readLegendVisibility = function () {' in post_script - assert "if (graphDiv.layout && typeof graphDiv.layout.showlegend === 'boolean')" in post_script - assert "legendButton.classList.toggle('active', legendVisible);" in post_script - assert "graphDiv.on('plotly_relayout', function (eventData) {" in post_script - assert 'legendButton.onclick = toggleLegend;' in post_script - assert 'resolveLegendButtonFill(legendVisible ? 0.7 : 0.3)' in post_script - assert "legendButtonGroup.className = 'modebar-group';" in post_script - assert 'modebar.appendChild(legendButtonGroup);' in post_script - assert 'legendButton.innerHTML' in post_script - assert 'height="1em" width="1em"' in post_script - - -def test_html_post_script_skips_legend_toggle_without_legend(): + # Plotly's to_html substitutes the plot id token at render time. + assert "document.getElementById('{plot_id}')" in post_script + assert 'window.edFigures.watchTheme(graphDiv,' in post_script + assert 'window.edFigures.watchResize(graphDiv)' in post_script + assert 'window.edFigures.installLegendToggle(graphDiv)' in post_script + # The baked theme payload carries both the light and dark colours + # the loader picks between. + assert f'"background": "{pp.LIGHT_BACKGROUND_COLOR}"' in post_script + assert f'"background": "{pp.DARK_BACKGROUND_COLOR}"' in post_script + assert f'"legend": "{pp.DARK_LEGEND_BACKGROUND_COLOR}"' in post_script + assert f'"axisFrame": "{pp.LIGHT_AXIS_FRAME_COLOR}"' in post_script + # The legend trace makes the toggle active rather than gated off. + assert 'if (true) {' in post_script + + +def test_html_post_script_gates_legend_toggle_without_legend(): import plotly.graph_objects as go import easydiffraction.display.plotters.plotly as pp - # No visible legend (unnamed, non-legend trace) → no legend toggle, - # but the theme-sync block is always present. + # No visible legend (unnamed, non-legend trace) → the legend toggle + # is gated off, but theme sync and resize delegation are always + # present. fig = go.Figure() fig.add_trace(go.Scatter(x=[0, 1], y=[1, 2], showlegend=False)) post_script = pp.PlotlyPlotter._html_post_script(fig) - assert 'data-jp-theme-light' in post_script - assert 'data-legend-toggle="true"' not in post_script + assert 'window.edFigures.watchTheme(graphDiv,' in post_script + assert 'window.edFigures.watchResize(graphDiv)' in post_script + assert 'if (false) {' in post_script + + +def test_shared_loader_owns_theme_resize_and_legend_behaviour(): + import easydiffraction.display.plotters.plotly as pp + + # ed-figures.js is the single source for theme sync, resize, and the + # legend toggle. It must detect both mkdocs Material and JupyterLab + # host themes, re-theme the metrics box background/border (not just + # its font), and expose the entry points the standalone path calls. + loader = pp._packaged_asset(pp._FIGURE_LOADER_ASSET) + + assert 'data-md-color-scheme' in loader + assert 'data-jp-theme-light' in loader + assert "var METRICS_ANNOTATION_NAME = 'ed-metrics-box';" in loader + assert 'annotation.name === METRICS_ANNOTATION_NAME' in loader + assert "].bgcolor'] = colors.legend;" in loader + assert "].bordercolor'] = colors.axisFrame;" in loader + assert 'window.edFigures.watchTheme = watchTheme;' in loader + assert 'window.edFigures.watchResize = watchResize;' in loader + assert 'window.edFigures.installLegendToggle = installLegendToggle;' in loader + + +def test_serialize_html_standalone_embeds_loader_once(): + import plotly.graph_objects as go + + import easydiffraction.display.plotters.plotly as pp + from easydiffraction.utils.environment import FigureEmbedMode + + fig = go.Figure() + fig.add_trace(go.Scatter(x=[0, 1, 2], y=[1, 2, 3], name='calc')) + + marker = 'window.edFigures.watchTheme = watchTheme;' + + # A self-contained figure embeds the loader by default. + embedded = pp.PlotlyPlotter.serialize_html( + fig, + include_plotlyjs=True, + mode=FigureEmbedMode.STANDALONE, + ) + assert marker in embedded + assert 'window.edFigures.watchTheme(graphDiv,' in embedded + + # A later figure on the same page opts out, reusing the + # already-defined window.edFigures. + reused = pp.PlotlyPlotter.serialize_html( + fig, + include_plotlyjs=False, + include_helper_loader=False, + mode=FigureEmbedMode.STANDALONE, + ) + assert marker not in reused + assert 'window.edFigures.watchTheme(graphDiv,' in reused + + +def test_serialize_html_standalone_loader_decoupled_from_plotlyjs(): + import plotly.graph_objects as go + + import easydiffraction.display.plotters.plotly as pp + from easydiffraction.utils.environment import FigureEmbedMode + + fig = go.Figure() + fig.add_trace(go.Scatter(x=[0, 1, 2], y=[1, 2, 3], name='calc')) + + marker = 'window.edFigures.watchTheme = watchTheme;' + + # External-Plotly standalone snippet: Plotly is supplied elsewhere + # (include_plotlyjs=False), but the helper loader must still be + # embedded by default so theme sync, resize, and the legend toggle + # are not silently lost. + html = pp.PlotlyPlotter.serialize_html( + fig, + include_plotlyjs=False, + mode=FigureEmbedMode.STANDALONE, + ) + assert marker in html + assert 'window.edFigures.watchTheme(graphDiv,' in html def test_wrap_html_figure_wraps_fixed_aspect(): @@ -1174,7 +1216,10 @@ def test_serialize_html_inline_is_eager_self_contained(): mode=FigureEmbedMode.INLINE, ) - assert 'data-ed-figure' not in html + # Eager INLINE output is not the lazy SHARED placeholder. (The + # embedded loader mentions the placeholder selector in a string, so + # match the actual placeholder div, not the bare attribute.) + assert '
' not in html # Eager render embeds the plot div / runtime call. assert 'plotly-graph-div' in html or 'newPlot' in html diff --git a/tests/unit/easydiffraction/display/structure/test_builder.py b/tests/unit/easydiffraction/display/structure/test_builder.py index d9880da60..7dfad78b3 100644 --- a/tests/unit/easydiffraction/display/structure/test_builder.py +++ b/tests/unit/easydiffraction/display/structure/test_builder.py @@ -686,3 +686,18 @@ def test_vec3_casts_to_float_tuple(self): result = MUT._vec3(np.array([1, 2, 3])) assert result == (1.0, 2.0, 3.0) assert all(isinstance(component, float) for component in result) + + +def test_reciprocal_lengths_matches_shared_crystallography_helper(): + from easydiffraction.crystallography.crystallography import reciprocal_cell_lengths + + structure = Structure(name='test') + structure.cell.length_a = 5.0 + structure.cell.length_b = 6.0 + structure.cell.length_c = 8.0 + + got = MUT._reciprocal_lengths(structure.cell) + expected = reciprocal_cell_lengths(5.0, 6.0, 8.0, 90.0, 90.0, 90.0) + + assert np.allclose(got, expected) + assert np.isclose(got[0], 1.0 / 5.0) diff --git a/tests/unit/easydiffraction/display/tablers/test_pandas.py b/tests/unit/easydiffraction/display/tablers/test_pandas.py index 321bb52ea..d5b13592b 100644 --- a/tests/unit/easydiffraction/display/tablers/test_pandas.py +++ b/tests/unit/easydiffraction/display/tablers/test_pandas.py @@ -23,10 +23,36 @@ class TestPandasTableBackend: def test_build_renderable_returns_table_html(self): html = _backend().build_renderable(['left', 'right'], _indexed({'A': [1.0], 'B': [2.0]})) assert isinstance(html, str) - assert html.startswith('' in html + assert '' in html + def test_table_is_wrapped_in_horizontal_scroll_container(self): + """A wrapping ``overflow-x: auto`` div keeps wide tables scrolling. + + Forcing ``display: table`` (below) drops Material's + ``inline-block``, which is what provided horizontal scrolling for + wide tables; the wrapper restores it. + """ + html = _backend().build_renderable(['left'], _indexed({'A': [1.0]})) + assert html.startswith('
' in html + def test_no_style_or_script_block_survives_untrusted_reopen(self): """All styling is inline -- no