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PdSSb_198
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPdSSb
Crystal Systemcubic
Input SG198
Solved SG198
R20.9991
Chi20.0234
Rwp/Wr3.0273
Statusaccepted
Valid Structures29
Candidates4
Total Time22m 25.5s
Search Details
Phase 1 SGs7
Phase 2 Pairs2
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 22:42:47 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/PdSSb_198.csv ================================================================================ Per-system run log: 0510/logs/RunLog_PdSSb_198.log Using deterministic pipeline execution. Phase 1 — rank 1/7: spg=221 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 2/7: spg=215 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 3/7: spg=208 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 4/7: spg=207 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 5/7: spg=200 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 6/7: spg=198 | Found 1 cell(s): vol=247.2 ų Phase 1 — rank 7/7: spg=195 | Found 1 cell(s): vol=247.2 ų Phase 2: ranked 2 (cell, SPG) pair(s) from 7 seed SPG candidates. Volume range: 247.2–247.2 ų | Total candidates: 4 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 1 198 247.2 0.0002 18 2 0.033 6.276 2 3 215 247.2 0.0002 18 2 0.033 6.276 [Pair 1/2] vol=247.2 ų, spg=198, dims= 6.276: 1 WP choices. WP #1: spg=198, count=89, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-2: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.985, -4.860, 0.007, 0.107 3.461, 0.999, 0.031, 0.1, 13.0s [best-energy-ok] ID 2-7: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.507, -4.608, 0.005, 0.141 ID 3-10: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.424, -4.617, 0.006, 0.052 ID 4-13: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.969, -4.864, 0.010, 0.044 3.086, 0.999, 0.024, 0.3, 3.2s [best-energy-ok] ID 5-15: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.967, -4.864, 0.011, 0.031 3.027, 0.999, 0.023, 0.3, 3.4s [best-energy-ok] ID 6-18: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.916, -4.846, 0.013, 0.373 4.117, 0.998, 0.043, -0.2, 3.4s ID 7-19: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.872, -4.642, 0.048, 0.202 6.490, 0.996, 0.108, -1.1, 13.5s ID 8-20: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.969, -4.864, 0.010, 0.047 3.081, 0.999, 0.024, 0.3, 3.7s ID 9-21: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.557, -4.588, 0.038, 0.049 ID 10-22: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.553, -4.588, 0.036, 0.036 ID 11-24: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.959, -4.643, 0.043, 0.171 6.699, 0.995, 0.115, -1.2, 3.4s ID 12-25: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.966, -4.864, 0.010, 0.056 3.435, 0.999, 0.030, 0.1, 3.1s ID 13-27: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.524, -4.547, 0.013, 0.240 ID 14-28: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.980, -4.864, 0.009, 0.044 3.440, 0.999, 0.030, 0.1, 3.5s ID 15-30: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.960, -4.669, 0.051, 0.055 6.859, 0.995, 0.120, -1.3, 3.9s ID 16-32: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.969, -4.864, 0.010, 0.044 3.441, 0.999, 0.030, 0.1, 2.9s ID 17-36: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.604, -4.662, 0.013, 0.047 ID 18-37: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.611, -4.566, 0.006, 0.054 ID 19-38: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.557, -4.588, 0.038, 0.049 ID 20-40: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.960, -4.669, 0.051, 0.055 6.923, 0.995, 0.122, -1.3, 4.7s ID 21-41: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.985, -4.860, 0.007, 0.107 3.045, 0.999, 0.024, 0.3, 3.4s ID 22-42: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.966, -4.864, 0.010, 0.056 3.435, 0.999, 0.030, 0.1, 4.0s ID 23-43: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.959, -4.643, 0.043, 0.171 6.699, 0.995, 0.115, -1.2, 3.3s ID 24-44: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.646, -4.659, 0.014, 0.052 ID 25-45: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.646, -4.659, 0.014, 0.052 ID 26-47: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.951, -4.668, 0.051, 0.039 7.461, 0.994, 0.142, -1.5, 3.9s ID 27-51: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.507, -4.608, 0.005, 0.141 ID 28-52: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų 0.507, -4.608, 0.005, 0.141 ID 29-55: * 12 4 198 P213 6.99 4a 4a 4a , vol=247.2 ų nan, -1.273, 0.000, 0.000 Metrics: Wr=3.0273, R2=0.9991, Chi2=0.0234, score=0.2830, accepted=True, E=-4.8642, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.0273, R2=0.9991, Chi2=0.0234 Best structure saved to 0510/cifs/Match_PdSSb_198.cif Accepted solution: spg=198, Wr=3.0273, R2=0.9991, Chi2=0.0234, score=0.2830, E=-4.8642, dE=0.0000, Good fit found early: spg=198, R2=0.9991, Chi2=0.0234, dE_global=0.0000. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 05.2s 2) Structure inference: 22m 20.3s Total: 22m 25.5s Best solution: spg=198, Wr=3.0273, R2=0.9991, Chi2=0.0234, score=0.2830, E=-4.8642, dE=0.0000, Return best result in spg=198. Best inferred-SG score observed: 0.2830