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Bi2O3_56
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi2O3
Crystal Systemorthorhombic
Input SG56
Solved SG56
R20.9985
Chi20.015
Rwp/Wr3.8338
Statusaccepted
Valid Structures33
Candidates33
Total Time21m 08.7s
Search Details
Phase 1 SGs49
Phase 2 Pairs20
Refined Structures22
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 29/49: spg=38 | Found 6 cell(s): vol=1299.4–1476.9 ų Phase 1 — rank 30/49: spg=65 | Found 4 cell(s): vol=1299.4–1476.9 ų Phase 1 — rank 31/49: spg=35 | Found 4 cell(s): vol=1299.4–1476.9 ų Phase 1 — rank 32/49: spg=21 | Found 2 cell(s): vol=1299.4–1476.9 ų Phase 1 — rank 33/49: spg=39 | Found 2 cell(s): vol=1299.4 ų Phase 1 — rank 34/49: spg=67 | Found 2 cell(s): vol=1299.4 ų Phase 1 — rank 35/49: spg=48 | Found 6 cell(s): vol=1397.1–1397.1 ų Phase 1 — rank 36/49: spg=19 | Found 4 cell(s): vol=385.6–1397.1 ų Phase 1 — rank 37/49: spg=13 | Found 4 cell(s): vol=387.2–674.6 ų Phase 1 — rank 38/49: spg=7 | Found 4 cell(s): vol=387.2–674.6 ų Phase 1 — rank 39/49: spg=10 | Found 3 cell(s): vol=387.2–674.6 ų Phase 1 — rank 40/49: spg=6 | Found 3 cell(s): vol=387.2–674.6 ų Phase 1 — rank 41/49: spg=3 | Found 3 cell(s): vol=387.2–674.6 ų Phase 1 — rank 42/49: spg=15 | Found 1 cell(s): vol=1358.3 ų Phase 1 — rank 43/49: spg=9 | Found 1 cell(s): vol=1358.3 ų Phase 1 — rank 44/49: spg=14 | Found 2 cell(s): vol=387.2 ų Phase 1 — rank 45/49: spg=12 | Found 2 cell(s): vol=1225.2–1358.3 ų Phase 1 — rank 46/49: spg=8 | Found 2 cell(s): vol=1225.2–1358.3 ų Phase 1 — rank 47/49: spg=5 | Found 2 cell(s): vol=1225.2–1358.3 ų Phase 1 — rank 48/49: spg=11 | Found 2 cell(s): vol=387.2–394.1 ų Phase 1 — rank 49/49: spg=4 | Found 2 cell(s): vol=387.2–394.1 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 49 seed SPG candidates. Volume range: 385.6–394.1 ų | Total candidates: 33 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 56 385.6 0.0003 49 9 0.027 12.812 5.256 5.726 2 1 56 385.6 0.0003 49 9 0.027 5.256 12.812 5.726 3 1 33 385.6 0.0003 110 13 0.048 5.726 12.812 5.256 4 1 33 385.6 0.0003 110 14 0.049 5.726 5.256 12.812 5 1 31 385.6 0.0003 100 19 0.054 12.812 5.726 5.256 6 1 19 385.6 0.0003 110 25 0.065 5.726 12.812 5.256 7 1 31 385.6 0.0003 170 19 0.071 5.256 5.726 12.812 8 5 62 385.6 0.0003 250 14 0.074 5.726 12.812 5.256 9 2 27 385.6 0.0003 184 25 0.084 12.812 5.256 5.726 10 5 62 385.6 0.0003 348 13 0.085 5.726 5.256 12.812 11 1 52 385.8 0.0190 37 12 0.145 5.726 12.817 5.257 12 1 60 385.8 0.0190 49 9 0.146 12.817 5.257 5.726 13 1 14 387.2 0.0072 120 10 0.163 14.080 5.256 5.738 65.750 14 1 14 387.2 0.0072 120 14 0.190 5.738 5.256 14.080 65.750 15 1 58 385.8 0.0190 85 16 0.251 12.817 5.726 5.257 16 1 58 385.8 0.0190 85 16 0.251 5.726 12.817 5.257 17 1 31 385.6 0.0119 170 21 0.335 5.726 12.812 5.256 18 1 31 385.6 0.0119 170 21 0.335 5.256 12.812 5.726 19 3 11 387.2 0.0072 443 14 0.366 5.738 5.256 14.080 65.750 20 3 11 394.1 0.0427 509 14 0.807 5.841 5.256 17.559 46.980 [Pair 1/20] vol=385.6 ų, spg=56, dims= 12.812 5.256 5.726: 1 WP choices. WP #1: spg=56, count=2, dof=7, n_wps=3, wyckoff=[['8e'], ['8e', '4c']] ID 1-2: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.989, -5.736, 0.002, 0.050 3.835, 0.998, 0.015, -0.0, 10.9s [best-energy-ok] ID 2-3: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.715, -5.476, 0.009, 0.076 78.808, 0.359, 6.358, -32.3, 2.0s ID 3-6: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.402, -5.502, 0.033, 0.050 ID 4-7: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.967, -5.686, 0.002, 0.217 3.835, 0.998, 0.015, -0.0, 2.7s [best-energy-ok] ID 5-8: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.989, -5.734, 0.003, 0.096 3.834, 0.998, 0.015, -0.0, 6.6s [best-energy-ok] ID 6-9: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.981, -5.529, 0.023, 0.085 3.834, 0.998, 0.015, -0.0, 4.2s ID 7-11: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.426, -5.502, 0.033, 0.045 ID 8-12: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.989, -5.736, 0.000, 0.075 3.834, 0.998, 0.015, -0.0, 2.8s ID 9-13: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.619, -5.275, 0.045, 0.075 ID 10-14: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.943, -5.474, 0.012, 0.169 6.016, 0.996, 0.037, -0.9, 5.0s ID 11-15: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.987, -5.734, 0.001, 0.072 3.835, 0.998, 0.015, -0.0, 3.3s ID 12-18: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.825, -4.268, 0.055, 0.092 52.845, 0.712, 2.859, -20.6, 3.7s ID 13-19: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.979, -5.530, 0.023, 0.064 3.835, 0.998, 0.015, -0.0, 3.9s ID 14-21: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.405, -5.502, 0.032, 0.076 ID 15-22: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.571, -4.085, 0.057, 0.071 ID 16-23: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.988, -5.736, 0.001, 0.073 3.835, 0.998, 0.015, -0.0, 3.2s ID 17-24: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.973, -5.481, 0.005, 0.080 3.834, 0.998, 0.015, -0.0, 4.7s ID 18-28: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.430, -4.839, 0.021, 0.234 ID 19-29: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.969, -5.483, 0.006, 0.085 3.834, 0.998, 0.015, -0.0, 4.5s ID 20-30: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.987, -5.735, 0.002, 0.098 3.834, 0.998, 0.015, -0.0, 3.2s ID 21-31: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.403, -5.503, 0.035, 0.062 ID 22-33: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.990, -5.736, 0.003, 0.076 3.834, 0.998, 0.015, -0.0, 3.6s Refinement failed; continuing search without refined metrics. ID 23-34: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.823, -4.350, 0.031, 0.190 [refine-failed] ID 24-35: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.975, -5.709, 0.005, 0.453 3.835, 0.998, 0.015, -0.0, 10.1s ID 25-37: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.981, -5.528, 0.020, 0.078 3.835, 0.998, 0.015, -0.0, 3.7s ID 26-38: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.920, -5.489, 0.012, 0.082 3.835, 0.998, 0.015, -0.0, 12.9s ID 27-40: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.944, -5.567, 0.020, 0.099 3.841, 0.998, 0.015, -0.0, 4.6s ID 28-42: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.403, -5.502, 0.035, 0.064 Refinement failed; continuing search without refined metrics. ID 29-43: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.839, -5.510, 0.036, 0.044 [refine-failed] ID 30-44: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.989, -5.737, 0.001, 0.070 3.835, 0.998, 0.015, -0.0, 10.6s ID 31-45: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.616, -5.506, 0.033, 0.050 ID 32-46: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.981, -5.529, 0.017, 0.087 3.834, 0.998, 0.015, -0.0, 4.1s ID 33-48: * 20 10 56 Pccn 8.03 8e 8e 4c , vol=385.6 ų 0.984, -4.994, 0.015, 0.100 6.194, 0.996, 0.039, -1.0, 4.0s Metrics: Wr=3.8338, R2=0.9985, Chi2=0.0150, score=-0.0388, accepted=True, E=-5.7344, dE=0.0021 Early stop: excellent solution found. Final refinement results: Wr=3.8338, R2=0.9985, Chi2=0.0150 Best structure saved to 0510/cifs/Match_Bi2O3_56.cif Accepted solution: spg=56, Wr=3.8338, R2=0.9985, Chi2=0.0150, score=-0.0388, E=-5.7344, dE=0.0021, Good fit found early: spg=56, R2=0.9985, Chi2=0.0150, dE_global=0.0021. Stopping search after pair 1/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 17.9s 2) Structure inference: 9m 50.8s Total: 21m 08.7s Best solution: spg=56, Wr=3.8338, R2=0.9985, Chi2=0.0150, score=-0.0388, E=-5.7344, dE=0.0021, Return best result in spg=56. Best inferred-SG score observed: -0.0388