Back to search page
O3Rb2_220
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaO3Rb2
Crystal Systemcubic
Input SG220
Solved SG220
R20.9987
Chi20.0187
Rwp/Wr3.49
Statusaccepted
Valid Structures31
Candidates2
Total Time7m 26.7s
Search Details
Phase 1 SGs8
Phase 2 Pairs1
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 21:58:59 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/O3Rb2_220.csv ================================================================================ Per-system run log: 0510/logs/RunLog_O3Rb2_220.log Using deterministic pipeline execution. Phase 1 — rank 1/8: spg=229 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 2/8: spg=220 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 3/8: spg=217 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 4/8: spg=214 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 5/8: spg=211 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 6/8: spg=204 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 7/8: spg=199 | Found 1 cell(s): vol=826.6 ų Phase 1 — rank 8/8: spg=197 | Found 1 cell(s): vol=826.6 ų Phase 2: ranked 1 (cell, SPG) pair(s) from 8 seed SPG candidates. Volume range: 826.6–826.6 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 2 220 826.6 0.0003 27 4 0.040 9.385 [Pair 1/1] vol=826.6 ų, spg=220, dims= 9.385: 2 WP choices. WP #1: spg=220, count=22, dof=2, n_wps=2, wyckoff=[['24d'], ['16c']] ID 1-1: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.969, -4.304, 0.001, 0.084 3.610, 0.999, 0.020, 0.0, 10.0s [best-energy-ok] ID 2-2: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.845, -4.278, 0.016, 0.306 15.653, 0.975, 0.377, -4.9, 22.9s ID 3-3: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.980, -4.306, 0.001, 0.054 3.490, 0.999, 0.019, 0.1, 2.2s [best-energy-ok] ID 4-6: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.462, -3.271, 0.035, 0.097 ID 5-11: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.944, -4.299, 0.006, 0.211 3.554, 0.999, 0.019, 0.1, 7.1s ID 6-13: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.537, -3.296, 0.031, 0.121 ID 7-16: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.983, -4.307, 0.003, 0.135 3.555, 0.999, 0.019, 0.1, 2.2s ID 8-17: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.808, -4.250, 0.007, 0.371 58.493, 0.648, 5.267, -23.5, 2.0s ID 9-21: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.557, -3.297, 0.031, 0.118 ID 10-22: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.480, -3.278, 0.034, 0.100 ID 11-24: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.980, -4.306, 0.001, 0.056 3.578, 0.999, 0.020, 0.1, 2.3s ID 12-25: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.581, -3.302, 0.029, 0.093 ID 13-26: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.975, -4.305, 0.001, 0.124 3.494, 0.999, 0.019, 0.1, 2.5s ID 14-28: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.896, -4.283, 0.002, 0.374 3.693, 0.999, 0.021, 0.0, 2.6s ID 15-29: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.477, -3.278, 0.034, 0.084 ID 16-30: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.517, -3.291, 0.032, 0.107 ID 17-32: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.959, -4.302, 0.002, 0.108 3.596, 0.999, 0.020, 0.1, 1.9s ID 18-33: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.981, -4.306, 0.001, 0.057 3.577, 0.999, 0.020, 0.1, 2.4s ID 19-34: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.983, -4.307, 0.003, 0.226 3.494, 0.999, 0.019, 0.1, 2.3s ID 20-35: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.963, -4.303, 0.002, 0.098 3.516, 0.999, 0.019, 0.1, 2.6s ID 21-36: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.986, -4.307, 0.000, 0.176 3.619, 0.999, 0.020, 0.0, 2.2s ID 22-38: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.450, -3.268, 0.036, 0.013 ID 23-40: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.829, -4.274, 0.018, 0.326 15.705, 0.975, 0.380, -4.9, 12.2s ID 24-43: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.984, -4.307, 0.002, 0.098 3.527, 0.999, 0.019, 0.1, 2.4s ID 25-44: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.457, -3.271, 0.035, 0.120 ID 26-47: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.984, -4.307, 0.002, 0.047 3.560, 0.999, 0.020, 0.1, 2.9s ID 27-48: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.959, -4.302, 0.002, 0.109 3.617, 0.999, 0.020, 0.0, 3.0s ID 28-49: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.462, -3.273, 0.035, 0.066 ID 29-52: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.484, -3.280, 0.034, 0.092 ID 30-53: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.845, -4.266, 0.003, 0.305 52.055, 0.721, 4.171, -20.6, 1.2s ID 31-54: * 40 3 220 I-43d 3.52 24d 16c , vol=826.6 ų 0.984, -4.307, 0.002, 0.030 3.559, 0.999, 0.019, 0.1, 2.1s Metrics: Wr=3.4900, R2=0.9987, Chi2=0.0187, score=0.0984, accepted=True, E=-4.3064, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.4900, R2=0.9987, Chi2=0.0187 Best structure saved to 0510/cifs/Match_O3Rb2_220.cif Accepted solution: spg=220, Wr=3.4900, R2=0.9987, Chi2=0.0187, score=0.0984, E=-4.3064, dE=0.0008, Good fit found early: spg=220, R2=0.9987, Chi2=0.0187, dE_global=0.0008. Stopping search after pair 1/1 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 02.2s 2) Structure inference: 7m 24.5s Total: 7m 26.7s Best solution: spg=220, Wr=3.4900, R2=0.9987, Chi2=0.0187, score=0.0984, E=-4.3064, dE=0.0008, Return best result in spg=220. Best inferred-SG score observed: 0.0984