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Pb2Pd3S2_199
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPb2Pd3S2
Crystal Systemcubic
Input SG199
Solved SG199
R20.9991
Chi20.0178
Rwp/Wr2.998
Statusaccepted
Valid Structures45
Candidates1
Total Time8m 27.7s
Search Details
Phase 1 SGs6
Phase 2 Pairs1
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 22:27:56 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Pb2Pd3S2_199.csv ================================================================================ Per-system run log: 0510/logs/RunLog_Pb2Pd3S2_199.log Using deterministic pipeline execution. Phase 1 — rank 1/6: spg=229 | Found 1 cell(s): vol=611.0 ų Phase 1 — rank 2/6: spg=217 | Found 1 cell(s): vol=611.0 ų Phase 1 — rank 3/6: spg=211 | Found 1 cell(s): vol=611.0 ų Phase 1 — rank 4/6: spg=204 | Found 1 cell(s): vol=611.0 ų Phase 1 — rank 5/6: spg=199 | Found 1 cell(s): vol=611.0 ų Phase 1 — rank 6/6: spg=197 | Found 1 cell(s): vol=611.0 ų Phase 2: ranked 1 (cell, SPG) pair(s) from 6 seed SPG candidates. Volume range: 611.0–611.0 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 1 199 611.0 0.0002 24 0 0.033 8.486 [Pair 1/1] vol=611.0 ų, spg=199, dims= 8.486: 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 8.67 8a 12b 8a , vol=611.0 ų 0.369, -4.586, 0.037, 0.056 ID 2-5: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 3-7: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.882, 0.000, 0.101 3.356, 0.999, 0.022, 0.2, 10.4s [best-energy-ok] ID 4-9: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.883, 0.001, 0.039 2.998, 0.999, 0.018, 0.3, 3.5s [best-energy-ok] ID 5-10: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.881, 0.000, 0.098 3.104, 0.999, 0.019, 0.3, 3.9s ID 6-12: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.381, -4.578, 0.057, 0.082 ID 7-13: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.368, -4.620, 0.026, 0.058 ID 8-16: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.882, 0.000, 0.101 3.356, 0.999, 0.022, 0.2, 2.9s ID 9-18: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.376, -4.578, 0.055, 0.048 ID 10-20: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.463, -4.592, 0.012, 0.114 ID 11-21: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.395, -4.463, 0.111, 0.070 ID 12-23: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 13-24: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.368, -4.620, 0.026, 0.058 ID 14-26: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.881, 0.000, 0.098 3.133, 0.999, 0.019, 0.2, 3.3s ID 15-28: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.369, -4.586, 0.037, 0.056 ID 16-29: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.882, 0.000, 0.101 3.356, 0.999, 0.022, 0.2, 3.0s ID 17-30: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 18-31: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.382, -4.599, 0.005, 0.073 ID 19-32: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.395, -4.463, 0.111, 0.070 ID 20-35: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.369, -4.586, 0.037, 0.056 ID 21-36: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.883, 0.000, 0.047 3.124, 0.999, 0.019, 0.2, 3.2s ID 22-38: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.440, -4.605, 0.001, 0.029 ID 23-39: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.386, -4.620, 0.028, 0.046 ID 24-40: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.882, 0.000, 0.101 3.107, 0.999, 0.019, 0.3, 3.7s ID 25-42: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.369, -4.586, 0.037, 0.056 ID 26-43: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.381, -4.578, 0.057, 0.082 ID 27-45: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 28-48: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 29-49: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.986, -4.882, 0.002, 0.091 3.370, 0.999, 0.022, 0.1, 3.0s ID 30-50: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.883, 0.000, 0.047 3.355, 0.999, 0.022, 0.2, 3.1s ID 31-51: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.883, 0.001, 0.039 2.998, 0.999, 0.018, 0.3, 2.8s [best-energy-ok] ID 32-52: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.986, -4.883, 0.003, 0.070 3.354, 0.999, 0.022, 0.2, 3.1s ID 33-53: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.368, -4.585, 0.037, 0.039 ID 34-54: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.881, 0.003, 0.096 3.116, 0.999, 0.019, 0.2, 3.0s ID 35-56: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.386, -4.620, 0.028, 0.046 ID 36-58: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.986, -4.883, 0.003, 0.070 3.106, 0.999, 0.019, 0.3, 3.4s ID 37-60: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.381, -4.578, 0.057, 0.082 ID 38-61: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.985, -4.881, 0.003, 0.096 3.119, 0.999, 0.019, 0.2, 3.5s ID 39-63: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.390, -4.620, 0.023, 0.068 ID 40-65: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.987, -4.883, 0.000, 0.047 3.355, 0.999, 0.022, 0.2, 3.1s ID 41-67: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.376, -4.578, 0.055, 0.048 ID 42-68: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.368, -4.585, 0.037, 0.039 ID 43-69: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.386, -4.620, 0.028, 0.046 ID 44-70: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.368, -4.620, 0.026, 0.058 ID 45-72: * 28 4 199 I213 8.67 8a 12b 8a , vol=611.0 ų 0.369, -4.586, 0.037, 0.056 Metrics: Wr=2.9980, R2=0.9991, Chi2=0.0178, score=0.2959, accepted=True, E=-4.8829, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.9980, R2=0.9991, Chi2=0.0178 Best structure saved to 0510/cifs/Match_Pb2Pd3S2_199.cif Accepted solution: spg=199, Wr=2.9980, R2=0.9991, Chi2=0.0178, score=0.2959, E=-4.8829, dE=0.0000, Good fit found early: spg=199, R2=0.9991, Chi2=0.0178, dE_global=0.0000. 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 04.0s 2) Structure inference: 8m 23.7s Total: 8m 27.7s Best solution: spg=199, Wr=2.9980, R2=0.9991, Chi2=0.0178, score=0.2959, E=-4.8829, dE=0.0000, Return best result in spg=199. Best inferred-SG score observed: 0.2959