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Cu3O4_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3O4
Crystal Systemcubic
Input SG225
Solved SG225
R20.9985
Chi20.0196
Rwp/Wr3.7689
Statusaccepted
Valid Structures10
Candidates2
Total Time3m 01.4s
Search Details
Phase 1 SGs14
Phase 2 Pairs2
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 14:37:14 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Cu3O4_225.csv ================================================================================ Per-system run log: 0510/logs/RunLog_Cu3O4_225.log Using deterministic pipeline execution. Phase 1 — rank 1/14: spg=225 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 2/14: spg=216 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 3/14: spg=209 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 4/14: spg=202 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 5/14: spg=196 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 6/14: spg=221 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 7/14: spg=215 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 8/14: spg=208 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 9/14: spg=207 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=734.0 ų Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=734.0 ų Phase 2: ranked 2 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 734.0–734.0 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 1 225 734.0 0.0001 9 0 0.024 9.020 2 1 216 734.0 0.0001 27 0 0.041 9.020 [Pair 1/2] vol=734.0 ų, spg=225, dims= 9.020: 1 WP choices. WP #1: spg=225, count=1, dof=1, n_wps=2, wyckoff=[['24d'], ['32f']] ID 1-5: * 56 2 225 Fm-3m 4.61 24d 32f , vol=734.0 ų 0.976, -4.974, 0.001, 0.025 3.909, 0.998, 0.021, -0.1, 10.8s [best-energy-ok] ID 2-6: * 56 2 225 Fm-3m 4.61 24d 32f , vol=734.0 ų 0.977, -4.972, 0.003, 0.166 3.769, 0.999, 0.020, -0.0, 2.8s [best-energy-ok] ID 3-7: * 56 2 225 Fm-3m 4.61 24d 32f , vol=734.0 ų 0.977, -4.972, 0.003, 0.166 3.769, 0.999, 0.020, -0.0, 3.1s ID 4-8: * 56 2 225 Fm-3m 4.61 24d 32f , vol=734.0 ų 0.976, -4.974, 0.001, 0.025 3.909, 0.998, 0.021, -0.1, 3.0s Metrics: Wr=3.7689, R2=0.9985, Chi2=0.0196, score=-0.0137, accepted=True, E=-4.9723, dE=0.0021 Final refinement results: Wr=3.7689, R2=0.9985, Chi2=0.0196 Best structure saved to 0510/cifs/Match_Cu3O4_225.cif Accepted solution: spg=225, Wr=3.7689, R2=0.9985, Chi2=0.0196, score=-0.0137, E=-4.9723, dE=0.0021, Good fit found for spg=225, but skipping early stop because only 4 structures have been explored [Pair 2/2] vol=734.0 ų, spg=216, dims= 9.020: 1 WP choices. WP #1: spg=216, count=1, dof=3, n_wps=5, wyckoff=[['16e', '4d', '4c'], ['16e', '16e']] ID 5-30: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.512, -3.729, 0.010, 0.046 ID 6-37: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.748, -3.944, 0.005, 0.049 ID 7-39: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.620, -3.808, 0.024, 0.049 ID 8-45: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.566, -4.530, 0.031, 0.053 ID 9-62: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.745, -3.876, 0.007, 0.054 ID 10-63: * 56 4 216 F-43m 4.61 16e 4d 4c 16e 16e , vol=734.0 ų 0.641, -2.566, 0.176, 0.051 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 06.2s 2) Structure inference: 2m 55.2s Total: 3m 01.4s Best solution: spg=225, Wr=3.7689, R2=0.9985, Chi2=0.0196, score=-0.0137, E=-4.9723, dE=0.0021, Return best result in spg=225. Best inferred-SG score observed: -0.0137