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CHoRh3_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCHoRh3
Crystal Systemcubic
Input SG221
Solved SG199
R20.9988
Chi20.0129
Rwp/Wr3.5026
Statusaccepted
Valid Structures10
Candidates5
Total Time5m 17.8s
Search Details
Phase 1 SGs21
Phase 2 Pairs3
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 12:31:48 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CHoRh3_221.csv ================================================================================ Per-system run log: 0510/logs/RunLog_CHoRh3_221.log Using deterministic pipeline execution. Phase 1 — rank 1/21: spg=225 | Found 2 cell(s): vol=72.8–581.9 ų Phase 1 — rank 2/21: spg=216 | Found 2 cell(s): vol=72.8–581.9 ų Phase 1 — rank 3/21: spg=209 | Found 2 cell(s): vol=72.8–581.9 ų Phase 1 — rank 4/21: spg=202 | Found 2 cell(s): vol=72.8–581.9 ų Phase 1 — rank 5/21: spg=196 | Found 2 cell(s): vol=72.8–581.9 ų Phase 1 — rank 6/21: spg=230 | Found 2 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 7/21: spg=228 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 8/21: spg=227 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 9/21: spg=226 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 10/21: spg=219 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 11/21: spg=210 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 12/21: spg=203 | Found 1 cell(s): vol=581.9 ų Phase 1 — rank 13/21: spg=229 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 14/21: spg=217 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 15/21: spg=214 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 16/21: spg=211 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 17/21: spg=206 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 18/21: spg=204 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 19/21: spg=199 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 20/21: spg=197 | Found 3 cell(s): vol=205.8–1069.9 ų Phase 1 — rank 21/21: spg=220 | Found 2 cell(s): vol=205.8–1069.9 ų Phase 2: ranked 3 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 581.9–581.9 ų | Total candidates: 5 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 2 225 581.9 0.0002 16 5 0.028 8.349 2 1 199 581.9 0.0002 32 8 0.049 8.349 3 2 204 581.9 0.0002 32 8 0.049 8.349 [Pair 1/3] vol=581.9 ų, spg=225, dims= 8.349: 2 WP choices. WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['4b', '4a'], ['24e']] WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['8c'], ['24e']] ID 1-3: * 40 2 225 Fm-3m 11.09 4b 4a 8c 24e , vol=581.9 ų 0.987, -7.706, 0.002, 0.000 3.504, 0.999, 0.013, 0.1, 9.0s [best-energy-ok] ID 2-4: * 40 2 225 Fm-3m 11.09 4b 4a 8c 24e , vol=581.9 ų 0.987, -7.706, 0.002, 0.000 3.504, 0.999, 0.013, 0.1, 4.5s Metrics: Wr=3.5041, R2=0.9988, Chi2=0.0129, score=0.0939, accepted=True, E=-7.7062, dE=0.0000 Final refinement results: Wr=3.5041, R2=0.9988, Chi2=0.0129 Best structure saved to 0510/cifs/Match_CHoRh3_225.cif Accepted solution: spg=225, Wr=3.5041, R2=0.9988, Chi2=0.0129, score=0.0939, E=-7.7062, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 2 structures have been explored [Pair 2/3] vol=581.9 ų, spg=199, dims= 8.349: 1 WP choices. WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['8a'], ['12b', '12b']] ID 3-6: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.987, -7.691, 0.004, 0.378 3.615, 0.999, 0.014, 0.0, 2.2s [best-energy-ok] ID 4-12: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.987, -7.706, 0.002, 0.086 3.503, 0.999, 0.013, 0.1, 7.8s [best-energy-ok] ID 5-13: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.987, -7.700, 0.003, 0.402 3.509, 0.999, 0.013, 0.1, 2.1s ID 6-17: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.925, -7.236, 0.073, 0.487 3.599, 0.999, 0.014, 0.1, 7.6s ID 7-19: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.987, -7.706, 0.002, 0.078 3.508, 0.999, 0.013, 0.1, 2.1s ID 8-28: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.973, -7.308, 0.073, 0.379 3.486, 0.999, 0.013, 0.1, 2.5s ID 9-30: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.170, -6.633, 0.086, 0.034 ID 10-36: * 40 5 199 I213 11.09 8a 8a 12b 12b , vol=581.9 ų 0.983, -7.369, 0.070, 0.425 3.611, 0.999, 0.014, 0.1, 7.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5026, R2=0.9988, Chi2=0.0129, score=0.0945, accepted=True, E=-7.7058, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.5026, R2=0.9988, Chi2=0.0129 Best structure saved to 0510/cifs/Match_CHoRh3_199.cif Accepted solution: spg=199, Wr=3.5026, R2=0.9988, Chi2=0.0129, score=0.0945, E=-7.7058, dE=0.0004, Good fit found early: spg=199, R2=0.9988, Chi2=0.0129, dE_global=0.0004. Stopping search after pair 2/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 05.5s 2) Structure inference: 5m 12.3s Total: 5m 17.8s Best solution: spg=199, Wr=3.5026, R2=0.9988, Chi2=0.0129, score=0.0945, E=-7.7058, dE=0.0004, Return best result in spg=199. Best inferred-SG score observed: 0.0945