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As3Rh_204
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs3Rh
Crystal Systemcubic
Input SG204
Solved SG204
R20.9986
Chi20.0208
Rwp/Wr3.6868
Statusaccepted
Valid Structures44
Candidates2
Total Time6m 28.1s
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 08:33:29 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/As3Rh_204.csv ================================================================================ Per-system run log: 0510/logs/RunLog_As3Rh_204.log Using deterministic pipeline execution. Phase 1 — rank 1/6: spg=229 | Found 1 cell(s): vol=632.4 ų Phase 1 — rank 2/6: spg=217 | Found 1 cell(s): vol=632.4 ų Phase 1 — rank 3/6: spg=211 | Found 1 cell(s): vol=632.4 ų Phase 1 — rank 4/6: spg=204 | Found 1 cell(s): vol=632.4 ų Phase 1 — rank 5/6: spg=199 | Found 1 cell(s): vol=632.4 ų Phase 1 — rank 6/6: spg=197 | Found 1 cell(s): vol=632.4 ų Phase 2: ranked 1 (cell, SPG) pair(s) from 6 seed SPG candidates. Volume range: 632.4–632.4 ų | Total candidates: 2 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 2 204 632.4 0.0005 32 0 0.049 8.584 [Pair 1/1] vol=632.4 ų, spg=204, dims= 8.584: 2 WP choices. WP #1: spg=204, count=1, dof=2, n_wps=3, wyckoff=[['24g'], ['6b', '2a']] ID 1-3: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 2-4: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.147, -4.895, 0.082, 0.000 ID 3-5: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.467, -5.173, 0.053, 0.238 ID 4-8: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.223, -4.920, 0.011, 0.041 ID 5-11: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.147, -4.895, 0.082, 0.000 ID 6-13: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 7-15: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.467, -5.173, 0.053, 0.238 ID 8-20: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.147, -4.895, 0.082, 0.000 ID 9-21: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.223, -4.920, 0.011, 0.041 ID 10-27: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.147, -4.895, 0.082, 0.000 ID 11-28: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.533, -5.182, 0.036, 0.047 ID 12-29: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 13-30: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.467, -5.173, 0.053, 0.238 ID 14-31: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.533, -5.182, 0.036, 0.047 ID 15-32: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.467, -5.173, 0.053, 0.238 ID 16-35: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 17-36: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 18-37: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.467, -5.173, 0.053, 0.238 ID 19-38: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.533, -5.182, 0.036, 0.047 ID 20-40: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.544, -5.178, 0.035, 0.271 ID 21-42: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.533, -5.182, 0.036, 0.047 ID 22-43: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.223, -4.920, 0.011, 0.041 ID 23-47: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.223, -4.920, 0.011, 0.041 ID 24-48: * 32 3 204 Im-3 6.88 24g 6b 2a , vol=632.4 ų 0.533, -5.182, 0.036, 0.047 WP #2: spg=204, count=16, dof=2, n_wps=2, wyckoff=[['24g'], ['8c']] ID 25-3: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 10.7s [best-energy-ok] ID 26-5: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.053 3.687, 0.999, 0.021, 0.0, 1.8s ID 27-8: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.534, -4.707, 0.202, 0.021 ID 28-13: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 1.9s ID 29-15: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.053 3.687, 0.999, 0.021, 0.0, 1.7s ID 30-21: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.534, -4.707, 0.202, 0.021 ID 31-28: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.764, 0.002, 0.213 3.687, 0.999, 0.021, 0.0, 2.0s ID 32-29: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 1.9s ID 33-30: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.053 3.687, 0.999, 0.021, 0.0, 2.0s ID 34-31: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.764, 0.002, 0.213 3.687, 0.999, 0.021, 0.0, 2.2s ID 35-32: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.053 3.687, 0.999, 0.021, 0.0, 2.2s ID 36-35: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 2.0s ID 37-36: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 1.8s ID 38-37: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.053 3.687, 0.999, 0.021, 0.0, 1.8s ID 39-38: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.764, 0.002, 0.213 3.687, 0.999, 0.021, 0.0, 2.4s ID 40-40: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.765, 0.003, 0.041 3.687, 0.999, 0.021, 0.0, 1.9s ID 41-42: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.764, 0.002, 0.213 3.687, 0.999, 0.021, 0.0, 2.6s ID 42-43: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.534, -4.707, 0.202, 0.021 ID 43-47: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.534, -4.707, 0.202, 0.021 ID 44-48: * 32 3 204 Im-3 6.88 24g 8c , vol=632.4 ų 0.986, -5.764, 0.002, 0.213 3.687, 0.999, 0.021, 0.0, 2.0s Metrics: Wr=3.6868, R2=0.9986, Chi2=0.0208, score=0.0190, accepted=True, E=-5.7655, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6868, R2=0.9986, Chi2=0.0208 Best structure saved to 0510/cifs/Match_As3Rh_204.cif Accepted solution: spg=204, Wr=3.6868, R2=0.9986, Chi2=0.0208, score=0.0190, E=-5.7655, dE=0.0000, Good fit found early: spg=204, R2=0.9986, Chi2=0.0208, dE_global=0.0000. Stopping search after pair 1/1 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 02.3s 2) Structure inference: 6m 25.8s Total: 6m 28.1s Best solution: spg=204, Wr=3.6868, R2=0.9986, Chi2=0.0208, score=0.0190, E=-5.7655, dE=0.0000, Return best result in spg=204. Best inferred-SG score observed: 0.0190