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B4Os4Sm_86
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Os4Sm
Crystal Systemtetragonal
Input SG86
Solved SG86
R20.9989
Chi20.0149
Rwp/Wr3.2975
Statusaccepted
Valid Structures28
Candidates65
Total Time15m 24.8s
Search Details
Phase 1 SGs117
Phase 2 Pairs30
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 100/117: spg=50 | Found 49 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 101/117: spg=56 | Found 42 cell(s): vol=463.6–1481.5 ų Phase 1 — rank 102/117: spg=54 | Found 35 cell(s): vol=463.6–1481.5 ų Phase 1 — rank 103/117: spg=71 | Found 45 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 104/117: spg=44 | Found 45 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 105/117: spg=24 | Found 8 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 106/117: spg=23 | Found 8 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 107/117: spg=38 | Found 37 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 108/117: spg=65 | Found 37 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 109/117: spg=35 | Found 37 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 110/117: spg=21 | Found 17 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 111/117: spg=39 | Found 15 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 112/117: spg=74 | Found 21 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 113/117: spg=46 | Found 21 cell(s): vol=851.4–1414.9 ų Phase 1 — rank 114/117: spg=67 | Found 15 cell(s): vol=463.9–1481.5 ų Phase 1 — rank 115/117: spg=72 | Found 5 cell(s): vol=927.7–1334.4 ų Phase 1 — rank 116/117: spg=45 | Found 5 cell(s): vol=927.7–1334.4 ų Phase 1 — rank 117/117: spg=73 | Found 3 cell(s): vol=927.7–927.7 ų Phase 2: ranked 30 (cell, SPG) pair(s) from 117 seed SPG candidates. Volume range: 232.0–1395.0 ų | Total candidates: 65 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 86 232.0 0.0004 36 11 0.027 7.597 4.019 2 1 83 232.0 0.0004 56 11 0.033 7.597 4.019 3 2 94 232.0 0.0004 58 11 0.034 7.597 4.019 4 1 31 232.0 0.0002 91 15 0.039 7.600 7.595 4.019 5 1 31 232.0 0.0002 106 15 0.042 4.019 7.595 7.600 6 1 31 232.0 0.0002 91 19 0.044 7.595 4.019 7.600 7 1 36 463.9 0.0002 118 10 0.046 10.742 10.745 4.019 8 1 58 463.9 0.0002 118 10 0.046 10.745 4.019 10.742 9 1 58 463.9 0.0002 118 10 0.046 4.019 10.745 10.742 10 1 55 463.9 0.0002 122 10 0.046 10.745 4.019 10.742 11 1 55 463.9 0.0002 122 10 0.046 4.019 10.745 10.742 12 2 63 463.9 0.0002 148 10 0.051 10.742 10.745 4.019 13 1 55 463.9 0.0002 164 10 0.054 10.742 10.745 4.019 14 1 92 463.9 0.0004 95 20 0.081 7.597 8.039 15 4 52 463.9 0.0002 408 10 0.085 10.745 4.019 10.742 16 6 62 463.9 0.0002 680 10 0.109 10.745 10.742 4.019 17 6 62 463.9 0.0002 680 10 0.109 4.019 10.742 10.745 18 1 55 463.6 0.0005 159 18 0.112 4.020 15.180 7.597 19 1 55 463.6 0.0005 159 18 0.112 15.180 4.020 7.597 20 6 62 463.9 0.0002 848 10 0.122 10.745 4.019 10.742 21 1 55 463.6 0.0005 180 22 0.128 7.597 15.180 4.020 22 1 55 463.6 0.0005 180 22 0.128 15.180 7.597 4.020 23 1 68 1391.7 0.0005 202 10 0.168 10.742 10.745 12.057 24 6 62 463.6 0.0005 844 18 0.248 15.180 7.597 4.020 25 6 62 463.6 0.0004 928 30 0.325 15.180 4.020 7.597 26 1 68 1395.0 0.0051 286 8 0.452 32.303 10.745 4.019 27 1 68 1395.0 0.0051 308 8 0.469 10.745 32.303 4.019 28 1 58 421.8 0.0334 160 19 0.587 7.602 15.187 3.654 29 1 58 421.8 0.0334 160 19 0.587 15.187 7.602 3.654 30 6 62 421.8 0.0334 916 19 1.404 7.602 3.654 15.187 [Pair 1/30] vol=232.0 ų, spg=86, dims= 7.597 4.019: 1 WP choices. WP #1: spg=86, count=14, dof=6, n_wps=3, wyckoff=[['8g'], ['8g'], ['2b']] ID 1-1: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.987, -8.895, 0.003, 0.085 3.309, 0.999, 0.015, 0.2, 10.1s [best-energy-ok] ID 2-2: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.894, 0.002, 0.090 3.299, 0.999, 0.015, 0.2, 3.3s [best-energy-ok] ID 3-3: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.001, 0.071 3.317, 0.999, 0.015, 0.2, 3.1s ID 4-4: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.987, -8.895, 0.002, 0.068 3.304, 0.999, 0.015, 0.2, 2.9s ID 5-5: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.085 3.305, 0.999, 0.015, 0.2, 3.2s ID 6-6: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.058 3.301, 0.999, 0.015, 0.2, 2.9s ID 7-7: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.070 3.303, 0.999, 0.015, 0.2, 2.9s ID 8-8: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.883, -8.811, 0.027, 0.094 46.878, 0.774, 3.012, -18.2, 3.8s ID 9-9: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.072 3.338, 0.999, 0.015, 0.2, 3.1s ID 10-11: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.550, -8.073, 0.049, 0.060 ID 11-12: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.883, -8.810, 0.026, 0.080 44.486, 0.796, 2.712, -17.1, 3.5s ID 12-13: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.885, -8.807, 0.028, 0.101 14.728, 0.978, 0.297, -4.5, 4.6s ID 13-14: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.079 3.298, 0.999, 0.015, 0.2, 2.7s [best-energy-ok] ID 14-15: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.475, -8.590, 0.024, 0.083 ID 15-16: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.087 3.323, 0.999, 0.015, 0.2, 3.7s ID 16-18: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.075 3.301, 0.999, 0.015, 0.2, 2.8s ID 17-19: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.885, -8.796, 0.027, 0.183 44.548, 0.796, 2.720, -17.2, 3.5s ID 18-20: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.883, -8.811, 0.026, 0.086 46.752, 0.775, 2.996, -18.1, 4.0s ID 19-23: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.474, -8.590, 0.024, 0.080 ID 20-25: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.883, -8.810, 0.027, 0.084 46.798, 0.774, 3.002, -18.2, 4.2s ID 21-26: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.987, -8.895, 0.003, 0.068 3.297, 0.999, 0.015, 0.2, 2.6s [best-energy-ok] ID 22-28: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.073 3.301, 0.999, 0.015, 0.2, 3.6s ID 23-29: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.884, -8.811, 0.027, 0.045 46.948, 0.773, 3.021, -18.2, 3.5s ID 24-30: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.054 3.305, 0.999, 0.015, 0.2, 2.5s ID 25-31: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.987, -8.895, 0.003, 0.084 3.314, 0.999, 0.015, 0.2, 2.8s ID 26-32: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.002, 0.082 3.300, 0.999, 0.015, 0.2, 2.8s ID 27-34: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.483, -8.590, 0.024, 0.063 ID 28-36: * 18 8 86 P42/n 13.67 8g 8g 2b , vol=232.0 ų 0.988, -8.895, 0.001, 0.062 3.304, 0.999, 0.015, 0.2, 2.5s Metrics: Wr=3.2975, R2=0.9989, Chi2=0.0149, score=0.1764, accepted=True, E=-8.8948, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.2975, R2=0.9989, Chi2=0.0149 Best structure saved to 0510/cifs/Match_B4Os4Sm_86.cif Accepted solution: spg=86, Wr=3.2975, R2=0.9989, Chi2=0.0149, score=0.1764, E=-8.8948, dE=0.0006, Good fit found early: spg=86, R2=0.9989, Chi2=0.0149, dE_global=0.0006. Stopping search after pair 1/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 11.0s 2) Structure inference: 6m 13.8s Total: 15m 24.8s Best solution: spg=86, Wr=3.2975, R2=0.9989, Chi2=0.0149, score=0.1764, E=-8.8948, dE=0.0006, Return best result in spg=86. Best inferred-SG score observed: 0.1764