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B3NiW3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3NiW3
Crystal Systemorthorhombic
Input SG63
Solved SG40
R20.999
Chi20.0292
Rwp/Wr3.096
Statusaccepted
Valid Structures26
Candidates56
Total Time20m 10.5s
Search Details
Phase 1 SGs100
Phase 2 Pairs31
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 82/100: spg=56 | Found 32 cell(s): vol=584.4–1414.5 ų Phase 1 — rank 83/100: spg=54 | Found 22 cell(s): vol=769.0–1167.2 ų Phase 1 — rank 84/100: spg=61 | Found 18 cell(s): vol=772.5–1167.2 ų Phase 1 — rank 85/100: spg=39 | Found 12 cell(s): vol=1091.0–1169.3 ų Phase 1 — rank 86/100: spg=67 | Found 12 cell(s): vol=1091.0–1169.3 ų Phase 1 — rank 87/100: spg=41 | Found 7 cell(s): vol=1167.2–1169.3 ų Phase 1 — rank 88/100: spg=64 | Found 7 cell(s): vol=1167.2–1169.3 ų Phase 1 — rank 89/100: spg=69 | Found 6 cell(s): vol=1169.3–1169.3 ų Phase 1 — rank 90/100: spg=68 | Found 6 cell(s): vol=1169.3–1169.3 ų Phase 1 — rank 91/100: spg=42 | Found 6 cell(s): vol=1169.3–1169.3 ų Phase 1 — rank 92/100: spg=22 | Found 1 cell(s): vol=1169.3 ų Phase 1 — rank 93/100: spg=72 | Found 12 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 94/100: spg=45 | Found 12 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 95/100: spg=74 | Found 26 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 96/100: spg=46 | Found 26 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 97/100: spg=71 | Found 48 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 98/100: spg=44 | Found 48 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 99/100: spg=24 | Found 8 cell(s): vol=584.7–1289.2 ų Phase 1 — rank 100/100: spg=23 | Found 8 cell(s): vol=584.7–1289.2 ų Phase 2: ranked 31 (cell, SPG) pair(s) from 100 seed SPG candidates. Volume range: 292.3–584.7 ų | Total candidates: 56 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 40 292.3 0.0005 67 6 0.023 10.794 8.445 3.207 2 1 19 292.3 0.0005 147 6 0.034 8.445 3.207 10.794 3 1 33 292.3 0.0005 147 6 0.034 8.445 3.207 10.794 4 1 33 292.3 0.0005 147 6 0.034 10.794 8.445 3.207 5 1 31 292.3 0.0005 149 6 0.035 10.794 8.445 3.207 6 2 55 292.3 0.0005 154 6 0.035 8.445 3.207 10.794 7 2 55 292.3 0.0005 154 6 0.035 3.207 8.445 10.794 8 1 31 292.3 0.0005 157 6 0.036 8.445 10.794 3.207 9 1 31 292.3 0.0005 177 6 0.038 3.207 8.445 10.794 10 1 31 292.3 0.0005 177 6 0.038 3.207 10.794 8.445 11 3 58 292.3 0.0005 312 6 0.050 8.445 10.794 3.207 12 3 58 292.3 0.0005 312 6 0.050 10.794 8.445 3.207 13 6 63 292.3 0.0005 318 6 0.051 3.207 8.445 10.794 14 6 62 292.3 0.0005 390 6 0.056 8.445 10.794 3.207 15 1 63 584.7 0.0009 115 10 0.067 8.445 3.206 21.594 16 6 62 292.3 0.0005 558 6 0.067 10.794 3.207 8.445 17 1 63 584.7 0.0009 130 10 0.071 3.206 8.445 21.594 18 1 62 584.7 0.0009 204 10 0.089 8.445 21.594 3.206 19 1 62 584.7 0.0009 204 10 0.089 3.206 21.594 8.445 20 1 63 584.4 0.0068 82 5 0.093 11.991 4.514 10.797 21 1 62 584.7 0.0009 256 10 0.099 21.594 8.445 3.206 22 1 62 584.7 0.0009 276 10 0.103 21.594 3.206 8.445 23 1 63 584.4 0.0062 103 8 0.124 4.514 11.991 10.797 24 2 55 584.7 0.0009 408 10 0.125 8.445 3.206 21.594 25 2 55 584.7 0.0009 408 10 0.125 3.206 8.445 21.594 26 1 62 584.4 0.0062 185 8 0.166 11.991 10.797 4.514 27 1 62 584.4 0.0051 181 18 0.221 10.797 11.991 4.514 28 1 62 584.4 0.0051 185 20 0.233 4.514 10.797 11.991 29 2 55 584.4 0.0062 370 8 0.235 4.514 11.991 10.797 30 2 55 584.4 0.0062 370 8 0.235 11.991 4.514 10.797 31 1 62 584.3 0.0061 209 30 0.324 10.797 4.511 11.996 [Pair 1/31] vol=292.3 ų, spg=40, dims= 10.794 8.445 3.207: 1 WP choices. WP #1: spg=40, count=1, dof=11, n_wps=5, wyckoff=[['8c', '4b'], ['4a'], ['8c', '4b']] ID 1-2: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.567, -8.848, 0.298, 0.093 ID 2-3: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.990, -9.652, 0.009, 0.145 3.386, 0.999, 0.035, 0.1, 11.8s [best-energy-ok] ID 3-7: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.009, 0.071 3.119, 0.999, 0.030, 0.2, 3.9s [best-energy-ok] ID 4-8: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.654, 0.009, 0.052 33.779, 0.881, 3.475, -12.9, 3.3s ID 5-10: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.008, 0.097 3.214, 0.999, 0.031, 0.2, 3.6s ID 6-18: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.991, -9.653, 0.008, 0.079 3.096, 0.999, 0.029, 0.3, 3.8s [best-energy-ok] ID 7-19: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.009, 0.076 3.111, 0.999, 0.029, 0.2, 4.1s ID 8-24: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.791, -8.831, 0.237, 0.077 78.324, 0.359, 18.681, -34.5, 38.6s ID 9-26: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.009, 0.090 3.197, 0.999, 0.031, 0.2, 3.7s ID 10-29: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.991, -9.653, 0.008, 0.097 29.167, 0.911, 2.591, -10.8, 3.1s ID 11-31: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.009, 0.087 3.235, 0.999, 0.032, 0.2, 4.2s ID 12-35: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.654, 0.008, 0.070 9.014, 0.992, 0.247, -2.2, 3.2s ID 13-36: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.009, 0.066 9.963, 0.990, 0.302, -2.6, 3.2s ID 14-37: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.991, -9.653, 0.008, 0.067 13.775, 0.980, 0.578, -4.2, 4.2s ID 15-41: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.919, -8.993, 0.289, 0.091 60.744, 0.614, 11.236, -25.6, 2.0s ID 16-42: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.905, -9.399, 0.167, 0.096 64.544, 0.565, 12.686, -27.5, 2.2s ID 17-43: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.785, -8.830, 0.227, 0.076 78.590, 0.354, 18.808, -34.7, 37.7s ID 18-47: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.654, 0.008, 0.055 23.263, 0.943, 1.648, -8.2, 3.1s ID 19-50: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.654, 0.009, 0.052 18.292, 0.965, 1.019, -6.1, 3.2s ID 20-53: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.904, -9.399, 0.167, 0.067 64.439, 0.566, 12.645, -27.5, 2.2s ID 21-54: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.990, -9.652, 0.009, 0.097 35.213, 0.870, 3.776, -13.5, 2.6s ID 22-56: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.991, -9.653, 0.009, 0.078 16.322, 0.972, 0.811, -5.2, 2.8s ID 23-58: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.878, -9.155, 0.256, 0.080 52.365, 0.713, 8.350, -21.5, 26.6s ID 24-60: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.653, 0.008, 0.062 3.099, 0.999, 0.029, 0.3, 4.0s ID 25-61: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.991, -9.653, 0.009, 0.094 3.137, 0.999, 0.030, 0.2, 3.7s ID 26-67: * 28 14 40 Ama2 14.60 8c 4b 4a 8c 4b , vol=292.3 ų 0.992, -9.654, 0.009, 0.070 3.109, 0.999, 0.029, 0.2, 3.9s Metrics: Wr=3.0960, R2=0.9990, Chi2=0.0292, score=0.2543, accepted=True, E=-9.6532, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.0960, R2=0.9990, Chi2=0.0292 Best structure saved to 0510/cifs/Match_B3NiW3_40.cif Accepted solution: spg=40, Wr=3.0960, R2=0.9990, Chi2=0.0292, score=0.2543, E=-9.6532, dE=0.0005, Good fit found early: spg=40, R2=0.9990, Chi2=0.0292, dE_global=0.0005. Stopping search after pair 1/31 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 57.1s 2) Structure inference: 11m 13.4s Total: 20m 10.5s Best solution: spg=40, Wr=3.0960, R2=0.9990, Chi2=0.0292, score=0.2543, E=-9.6532, dE=0.0005, Return best result in spg=40. Best inferred-SG score observed: 0.2543