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Bi2Pd3S2_199
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi2Pd3S2
Crystal Systemcubic
Input SG199
Solved SG199
R20.999
Chi20.0192
Rwp/Wr3.0773
Statusaccepted
Valid Structures47
Candidates1
Total Time8m 04.4s
Search Details
Phase 1 SGs6
Phase 2 Pairs1
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 11:46:16 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Bi2Pd3S2_199.csv ================================================================================ Per-system run log: 0510/logs/RunLog_Bi2Pd3S2_199.log Using deterministic pipeline execution. Phase 1 — rank 1/6: spg=229 | Found 1 cell(s): vol=604.6 ų Phase 1 — rank 2/6: spg=217 | Found 1 cell(s): vol=604.6 ų Phase 1 — rank 3/6: spg=211 | Found 1 cell(s): vol=604.6 ų Phase 1 — rank 4/6: spg=204 | Found 1 cell(s): vol=604.6 ų Phase 1 — rank 5/6: spg=199 | Found 1 cell(s): vol=604.6 ų Phase 1 — rank 6/6: spg=197 | Found 1 cell(s): vol=604.6 ų Phase 2: ranked 1 (cell, SPG) pair(s) from 6 seed SPG candidates. Volume range: 604.6–604.6 ų | Total candidates: 1 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(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 199 604.6 0.0003 24 0 0.041 8.456 [Pair 1/1] vol=604.6 ų, spg=199, dims= 8.456: 1 WP choices. WP #1: spg=199, count=7, dof=3, n_wps=3, wyckoff=[['8a'], ['12b'], ['8a']] ID 1-1: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.464, -4.667, 0.016, 0.106 ID 2-5: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 3-7: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.001, 0.052 3.078, 0.999, 0.019, 0.3, 9.9s [best-energy-ok] ID 4-9: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.876, 0.003, 0.068 3.085, 0.999, 0.019, 0.3, 2.3s ID 5-10: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.003, 0.064 3.084, 0.999, 0.019, 0.3, 2.4s ID 6-11: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.467, -4.669, 0.014, 0.109 ID 7-12: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.399, -4.655, 0.079, 0.030 ID 8-13: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.354, -4.669, 0.041, 0.071 ID 9-16: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.001, 0.052 3.078, 0.999, 0.019, 0.3, 2.2s ID 10-18: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.396, -4.654, 0.075, 0.056 ID 11-20: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.429, -4.666, 0.018, 0.049 ID 12-23: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 13-24: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.354, -4.669, 0.041, 0.071 ID 14-25: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.467, -4.669, 0.014, 0.109 ID 15-26: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.003, 0.064 3.077, 0.999, 0.019, 0.3, 2.7s [best-energy-ok] ID 16-27: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.467, -4.669, 0.014, 0.109 ID 17-28: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.464, -4.667, 0.016, 0.106 ID 18-29: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.001, 0.052 3.078, 0.999, 0.019, 0.3, 2.2s ID 19-30: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 20-31: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.414, -4.665, 0.023, 0.041 ID 21-33: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.467, -4.669, 0.014, 0.109 ID 22-34: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.467, -4.669, 0.014, 0.109 ID 23-35: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.464, -4.667, 0.016, 0.106 ID 24-36: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.876, 0.001, 0.053 3.085, 0.999, 0.019, 0.3, 2.7s ID 25-38: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.470, -4.671, 0.015, 0.098 ID 26-39: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.372, -4.671, 0.037, 0.036 ID 27-40: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.984, -4.876, 0.001, 0.052 3.084, 0.999, 0.019, 0.3, 2.9s ID 28-42: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.464, -4.667, 0.016, 0.106 ID 29-43: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.399, -4.655, 0.079, 0.030 ID 30-45: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 31-48: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 32-50: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.876, 0.001, 0.053 3.078, 0.999, 0.019, 0.3, 2.3s ID 33-51: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.876, 0.003, 0.068 3.085, 0.999, 0.019, 0.3, 2.8s ID 34-52: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.985, -4.876, 0.001, 0.042 3.078, 0.999, 0.019, 0.3, 3.0s ID 35-53: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.451, -4.657, 0.022, 0.163 ID 36-54: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.875, 0.003, 0.098 3.084, 0.999, 0.019, 0.3, 2.3s ID 37-56: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.372, -4.671, 0.037, 0.036 ID 38-58: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.985, -4.876, 0.001, 0.042 3.084, 0.999, 0.019, 0.3, 2.9s ID 39-60: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.399, -4.655, 0.079, 0.030 ID 40-61: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.875, 0.003, 0.098 3.078, 0.999, 0.019, 0.3, 2.8s ID 41-63: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.371, -4.671, 0.040, 0.041 ID 42-65: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.986, -4.876, 0.001, 0.053 3.078, 0.999, 0.019, 0.3, 2.8s ID 43-67: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.396, -4.654, 0.075, 0.056 ID 44-68: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.451, -4.657, 0.022, 0.163 ID 45-69: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.372, -4.671, 0.037, 0.036 ID 46-70: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.354, -4.669, 0.041, 0.071 ID 47-72: * 28 4 199 I213 8.80 8a 12b 8a , vol=604.6 ų 0.464, -4.667, 0.016, 0.106 Metrics: Wr=3.0773, R2=0.9990, Chi2=0.0192, score=0.2638, accepted=True, E=-4.8758, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.0773, R2=0.9990, Chi2=0.0192 Best structure saved to 0510/cifs/Match_Bi2Pd3S2_199.cif Accepted solution: spg=199, Wr=3.0773, R2=0.9990, Chi2=0.0192, score=0.2638, E=-4.8758, dE=0.0002, Good fit found early: spg=199, R2=0.9990, Chi2=0.0192, dE_global=0.0002. Stopping search after pair 1/1 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 02.8s 2) Structure inference: 8m 01.6s Total: 8m 04.4s Best solution: spg=199, Wr=3.0773, R2=0.9990, Chi2=0.0192, score=0.2638, E=-4.8758, dE=0.0002, Return best result in spg=199. Best inferred-SG score observed: 0.2638