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CH4_217

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCH4
Crystal Systemcubic
Input SG217
Solved SG216
R20.9743
Chi20.1534
Rwp/Wr13.3036
Statusaccepted
Valid Structures10
Candidates7
Total Time3m 54.3s
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Search Details

Phase 1 SGs21
Phase 2 Pairs7
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 12:28:11
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CH4_217.csv
================================================================================
Per-system run log: 0510/logs/RunLog_CH4_217.log

Using deterministic pipeline execution.
Background subtraction applied (min intensity 8.84 > 2.5).
Phase 1 — rank  1/21: spg=229 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  2/21: spg=217 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  3/21: spg=211 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  4/21: spg=204 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  5/21: spg=199 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  6/21: spg=197 | Found 5 cell(s): vol=123.1–1376.3 Å³
Phase 1 — rank  7/21: spg=226 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank  8/21: spg=225 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank  9/21: spg=219 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 10/21: spg=216 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 11/21: spg=209 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 12/21: spg=202 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 13/21: spg=196 | Found 2 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 14/21: spg=206 | Found 3 cell(s): vol=348.2–984.8 Å³
Phase 1 — rank 15/21: spg=214 | Found 3 cell(s): vol=639.6–1376.3 Å³
Phase 1 — rank 16/21: spg=228 | Found 1 cell(s): vol=984.8 Å³
Phase 1 — rank 17/21: spg=227 | Found 1 cell(s): vol=984.8 Å³
Phase 1 — rank 18/21: spg=210 | Found 1 cell(s): vol=984.8 Å³
Phase 1 — rank 19/21: spg=203 | Found 1 cell(s): vol=984.8 Å³
Phase 1 — rank 20/21: spg=220 | Found 2 cell(s): vol=984.8–1376.3 Å³
Phase 1 — rank 21/21: spg=230 | Found 1 cell(s): vol=984.8 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 123.1–984.8 Å³ | Total candidates: 7
Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2).

Pair  WPs   SPG   Volume(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     1     229   123.1       0.0002   0         0        0.011        4.975
2     1     217   123.1       0.0002   4         0        0.022        4.975
3     1     216   348.2       0.0002   7         2        0.085        7.035
4     1     229   348.2       0.0002   7         3        0.098        7.035
5     1     226   984.8       0.0002   18        5        0.323        9.949
6     1     230   984.8       0.0002   27        8        0.485        9.949
7     1     216   984.8       0.0002   45        5        0.511        9.949


[Pair 1/7] vol=123.1 Å³, spg=229, dims=   4.975: 1 WP choices.
WP #1: spg=229, count=5, dof=0, n_wps=2, wyckoff=[['2a'], ['8c']]
ID  1-1: * 10   1  229 Im-3m          0.43 2a 8c ,  vol=123.1 Å³ 0.327, -2.071, 0.196, 0.000 13.304,  0.974,  0.153, -3.9, 8.0s [best-energy-ok]
Metrics: Wr=13.3036, R2=0.9743, Chi2=0.1534, score=-3.8906, accepted=True, E=-2.0713, dE=0.0000

Final refinement results: Wr=13.3036, R2=0.9743, Chi2=0.1534
Best structure saved to 0510/cifs/Match_CH4_229.cif
Accepted solution: spg=229, Wr=13.3036, R2=0.9743, Chi2=0.1534, score=-3.8906, E=-2.0713, dE=0.0000, 
Good fit found for spg=229, but skipping early stop because only 1 structures have been explored 

[Pair 2/7] vol=123.1 Å³, spg=217, dims=   4.975: 1 WP choices.
WP #1: spg=217, count=2, dof=1, n_wps=2, wyckoff=[['2a'], ['8c']]
ID  2-3: * 10   2  217 I-43m          0.43 2a 8c ,  vol=123.1 Å³ 0.327, -2.071, 0.196, 0.000 13.304,  0.974,  0.153, -3.9, 1.8s [best-energy-ok]
ID  3-4: * 10   2  217 I-43m          0.43 2a 8c ,  vol=123.1 Å³ 0.327, -2.071, 0.196, 0.000 13.304,  0.974,  0.153, -3.9, 1.5s
Metrics: Wr=13.3036, R2=0.9743, Chi2=0.1534, score=-3.8906, accepted=True, E=-2.0713, dE=0.0000

Final refinement results: Wr=13.3036, R2=0.9743, Chi2=0.1534
Best structure saved to 0510/cifs/Match_CH4_217.cif
Accepted solution: spg=217, Wr=13.3036, R2=0.9743, Chi2=0.1534, score=-3.8906, E=-2.0713, dE=0.0000, 
Good fit found for spg=217, but skipping early stop because only 3 structures have been explored 

[Pair 3/7] vol=348.2 Å³, spg=216, dims=   7.035: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=2, wyckoff=[['4a'], ['16e']]
ID  4-1: * 20   2  216 F-43m          0.31 4a 16e ,  vol=348.2 Å³ 0.399, -2.394, 0.036, 0.050 17.647,  0.955,  0.270, -5.7, 6.1s [best-energy-ok]
ID  5-5: * 20   2  216 F-43m          0.31 4a 16e ,  vol=348.2 Å³ 0.399, -2.394, 0.036, 0.050 17.274,  0.957,  0.259, -5.5, 4.8s [best-energy-ok]
ID  6-6: * 20   2  216 F-43m          0.31 4a 16e ,  vol=348.2 Å³ 0.328, -4.769, 0.013, 0.490 71.626,  0.255,  4.448, -29.2, 3.1s
ID  7-7: * 20   2  216 F-43m          0.31 4a 16e ,  vol=348.2 Å³ 0.328, -4.769, 0.013, 0.490 68.549,  0.318,  4.074, -27.8, 11.9s
Metrics: Wr=17.2745, R2=0.9567, Chi2=0.2587, score=-5.5265, accepted=False, E=-2.3941, dE=2.3746

Final refinement results: Wr=17.2745, R2=0.9567, Chi2=0.2587
Best structure saved to 0510/cifs/Match_CH4_216.cif

[Pair 4/7] vol=348.2 Å³, spg=229, dims=   7.035: 1 WP choices.
WP #1: spg=229, count=1, dof=1, n_wps=3, wyckoff=[['6b'], ['12e', '12d']]
ID  8-1: * 30   2  229 Im-3m          0.46 6b 12e 12d ,  vol=348.2 Å³ 0.408, -3.864, 0.059, 0.062 20.248,  0.940,  0.355, -6.8, 35.7s
ID  9-3: * 30   2  229 Im-3m          0.46 6b 12e 12d ,  vol=348.2 Å³ 0.408, -3.864, 0.058, 0.020 20.248,  0.940,  0.355, -6.8, 44.4s
ID 10-4: * 30   2  229 Im-3m          0.46 6b 12e 12d ,  vol=348.2 Å³ 0.408, -3.864, 0.058, 0.020 20.248,  0.940,  0.355, -6.8, 44.6s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 05.8s
  2) Structure inference: 3m 48.5s
  Total: 3m 54.3s
Best solution: spg=229, Wr=13.3036, R2=0.9743, Chi2=0.1534, score=-3.8906, E=-2.0713, dE=2.6974, 
Return best result in spg=229.
Best inferred-SG score observed: -3.8906