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Ar_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAr
Crystal Systemcubic
Input SG225
Solved SG229
R20.9936
Chi20.0665
Rwp/Wr6.0871
Statusaccepted
Valid Structures10
Candidates6
Total Time1m 41.1s
Search Details
Phase 1 SGs21
Phase 2 Pairs4
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 08:26:59 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Ar_225.csv ================================================================================ Per-system run log: 0510/logs/RunLog_Ar_225.log Using deterministic pipeline execution. Phase 1 — rank 1/21: spg=225 | Found 2 cell(s): vol=179.6–1436.6 ų Phase 1 — rank 2/21: spg=216 | Found 2 cell(s): vol=179.6–1436.6 ų Phase 1 — rank 3/21: spg=209 | Found 2 cell(s): vol=179.6–1436.6 ų Phase 1 — rank 4/21: spg=202 | Found 2 cell(s): vol=179.6–1436.6 ų Phase 1 — rank 5/21: spg=196 | Found 2 cell(s): vol=179.6–1436.6 ų Phase 1 — rank 6/21: spg=228 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 7/21: spg=227 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 8/21: spg=226 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 9/21: spg=219 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 10/21: spg=210 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 11/21: spg=203 | Found 1 cell(s): vol=1436.6 ų Phase 1 — rank 12/21: spg=229 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 13/21: spg=217 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 14/21: spg=214 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 15/21: spg=211 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 16/21: spg=206 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 17/21: spg=204 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 18/21: spg=199 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 19/21: spg=197 | Found 2 cell(s): vol=507.9–1436.6 ų Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=507.9 ų Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=507.9 ų Phase 2: ranked 4 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 179.6–507.9 ų | Total candidates: 6 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 1 225 179.6 0.0001 0 0 0.011 5.642 2 1 206 507.9 0.0001 7 6 0.125 7.978 3 2 229 507.9 0.0001 7 6 0.125 7.978 4 2 220 507.9 0.0001 7 6 0.125 7.978 [Pair 1/4] vol=179.6 ų, spg=225, dims= 5.642: 1 WP choices. WP #1: spg=225, count=1, dof=0, n_wps=1, wyckoff=[['4b']] ID 1-1: * 4 1 225 Fm-3m 1.48 4b , vol=179.6 ų 0.841, -0.060, 0.001, 0.000 6.087, 0.994, 0.067, -1.0, 18.8s [best-energy-ok] Metrics: Wr=6.0871, R2=0.9936, Chi2=0.0665, score=-0.9577, accepted=True, E=-0.0601, dE=0.0000 Final refinement results: Wr=6.0871, R2=0.9936, Chi2=0.0665 Best structure saved to 0510/cifs/Match_Ar_225.cif Accepted solution: spg=225, Wr=6.0871, R2=0.9936, Chi2=0.0665, score=-0.9577, E=-0.0601, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/4] vol=507.9 ų, spg=206, dims= 7.978: 1 WP choices. WP #1: spg=206, count=3, dof=1, n_wps=1, wyckoff=[['16c']] ID 2-1: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.510, -0.060, 0.000, 0.008 67.150, 0.224, 8.097, -28.1, 4.1s [best-energy-ok] ID 3-3: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.351, -0.067, 0.001, 0.006 71.992, 0.108, 9.306, -30.5, 1.5s ID 4-4: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.351, -0.067, 0.001, 0.006 71.992, 0.108, 9.306, -30.5, 1.6s ID 5-5: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.510, -0.060, 0.000, 0.008 67.150, 0.224, 8.097, -28.1, 4.3s ID 6-6: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.676, -0.055, 0.000, 0.002 43.094, 0.680, 3.335, -16.9, 3.5s [best-energy-ok] ID 7-7: * 16 2 206 Ia-3 2.09 16c , vol=507.9 ų 0.676, -0.055, 0.000, 0.002 43.094, 0.680, 3.335, -16.9, 3.4s Metrics: Wr=43.0944, R2=0.6802, Chi2=3.3346, score=-16.8844, accepted=False, E=-0.0554, dE=0.0116 Final refinement results: Wr=43.0944, R2=0.6802, Chi2=3.3346 Best structure saved to 0510/cifs/Match_Ar_206.cif [Pair 3/4] vol=507.9 ų, spg=229, dims= 7.978: 2 WP choices. WP #1: spg=229, count=1, dof=1, n_wps=1, wyckoff=[['16f']] ID 8-1: * 16 2 229 Im-3m 2.09 16f , vol=507.9 ų 0.245, -0.115, 0.001, 0.039 ID 9-3: * 16 2 229 Im-3m 2.09 16f , vol=507.9 ų 0.350, -0.067, 0.001, 0.006 71.546, 0.119, 9.191, -30.3, 1.9s [best-energy-ok] ID 10-4: * 16 2 229 Im-3m 2.09 16f , vol=507.9 ų 0.350, -0.067, 0.001, 0.006 71.546, 0.119, 9.191, -30.3, 1.4s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=71.5464, R2=0.1186, Chi2=9.1913, score=-30.2790, accepted=False, E=-0.0671, dE=0.0475 Final refinement results: Wr=71.5464, R2=0.1186, Chi2=9.1913 Best structure saved to 0510/cifs/Match_Ar_229.cif 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 04.7s 2) Structure inference: 1m 36.4s Total: 1m 41.1s Best solution: spg=225, Wr=6.0871, R2=0.9936, Chi2=0.0665, score=-0.9577, E=-0.0601, dE=0.0545, Return best result in spg=225. Best inferred-SG score observed: -0.9577