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BRe3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBRe3
Crystal Systemorthorhombic
Input SG63
Solved SG15
R20.9986
Chi20.035
Rwp/Wr3.7014
Statusaccepted
Valid Structures31
Candidates176
Total Time24m 25.7s
Search Details
Phase 1 SGs144
Phase 2 Pairs121
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
80 1 61 808.7 0.0023 224 19 0.612 5.827 9.411 14.747 81 1 61 808.7 0.0023 224 19 0.612 14.747 5.827 9.411 82 1 5 308.7 0.0476 169 6 0.648 26.727 2.454 5.596 57.220 83 1 36 601.9 0.0178 152 11 0.758 16.641 4.905 7.373 84 1 36 601.9 0.0172 200 11 0.859 4.905 16.641 7.373 85 1 8 308.7 0.0476 314 6 0.883 26.727 2.454 5.596 57.220 86 1 64 803.4 0.0235 140 10 0.900 5.802 18.838 7.350 87 1 74 825.0 0.0131 121 20 0.928 14.747 5.945 9.411 88 1 62 594.8 0.0352 195 8 0.971 2.376 17.057 14.674 89 1 74 825.0 0.0131 136 20 0.984 9.411 5.945 14.747 90 1 74 825.0 0.0131 139 20 0.995 5.945 14.747 9.411 91 1 74 825.0 0.0131 144 20 1.013 5.945 9.411 14.747 92 1 63 958.1 0.0184 135 15 1.056 9.411 6.904 14.747 93 1 63 803.4 0.0210 173 13 1.079 5.802 18.838 7.350 94 1 61 825.0 0.0077 224 24 1.115 14.747 9.411 5.945 95 1 61 825.0 0.0077 224 24 1.115 5.945 14.747 9.411 96 1 61 825.0 0.0077 224 24 1.115 9.411 5.945 14.747 97 1 74 825.0 0.0335 117 16 1.195 14.747 9.411 5.945 98 1 63 958.1 0.0184 165 16 1.203 6.904 9.411 14.747 99 1 74 825.0 0.0335 127 16 1.245 9.411 14.747 5.945 100 1 62 614.5 0.0282 210 15 1.250 17.031 7.370 4.896 101 1 63 958.1 0.0145 205 17 1.253 14.747 9.411 6.904 102 1 62 614.5 0.0282 228 15 1.303 7.370 4.896 17.031 103 3 12 653.5 0.0130 721 9 1.384 26.683 5.205 5.593 57.280 104 1 63 958.1 0.0145 255 17 1.398 9.411 14.747 6.904 105 1 62 594.8 0.0318 285 13 1.406 17.057 2.376 14.674 106 1 63 994.9 0.0352 155 15 1.494 4.769 9.411 22.168 107 1 61 803.4 0.0233 240 18 1.542 5.802 18.838 7.350 108 1 61 803.4 0.0233 240 18 1.542 18.838 7.350 5.802 109 1 61 803.4 0.0233 240 18 1.542 7.350 5.802 18.838 110 1 15 811.6 0.0352 304 10 1.566 7.642 27.773 4.777 53.180 111 1 62 614.5 0.0413 150 25 1.569 7.370 17.031 4.896 112 1 61 805.2 0.0232 240 21 1.659 7.373 18.821 5.802 113 1 61 805.2 0.0232 240 21 1.659 5.802 7.373 18.821 114 1 61 805.2 0.0232 240 21 1.659 18.821 5.802 7.373 115 1 63 1084.1 0.0219 205 19 1.659 26.447 5.564 7.367 116 1 62 674.5 0.0474 321 11 1.727 24.237 2.404 11.577 117 1 19 382.1 0.0577 216 28 1.792 7.532 18.077 2.807 118 1 62 674.5 0.0448 321 13 1.823 11.577 2.404 24.237 119 1 62 614.5 0.0413 210 25 1.857 4.896 7.370 17.031 120 3 12 687.2 0.0263 602 11 1.886 6.574 7.373 18.698 49.310 121 1 63 1084.1 0.0227 415 17 2.272 5.564 26.447 7.367 [Pair 1/121] vol=201.9 ų, spg=65, dims= 9.411 2.911 7.370: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4i'], ['4j', '4h', '4e']] [Pair 2/121] vol=202.0 ų, spg=15, dims= 2.913 9.411 9.397 51.660: 2 WP choices. WP #1: spg=15, count=5, dof=4, n_wps=3, wyckoff=[['4d'], ['8f', '4e']] ID 1-1: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.865, -10.689, 0.245, 0.079 58.555, 0.644, 8.770, -24.2, 14.9s [best-energy-ok] ID 2-3: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.949, -11.073, 0.041, 0.072 33.331, 0.885, 2.842, -12.6, 7.2s [best-energy-ok] ID 3-4: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.949, -11.072, 0.042, 0.113 33.217, 0.885, 2.822, -12.5, 29.7s [best-energy-ok] ID 4-5: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.864, -10.690, 0.244, 0.094 58.618, 0.643, 8.789, -24.2, 4.8s ID 5-6: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.866, -10.690, 0.245, 0.026 58.153, 0.649, 8.650, -24.0, 2.6s ID 6-7: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.865, -10.690, 0.245, 0.099 58.276, 0.647, 8.687, -24.1, 6.6s ID 7-9: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.866, -10.690, 0.245, 0.082 58.327, 0.647, 8.702, -24.1, 2.0s ID 8-10: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.865, -10.689, 0.245, 0.066 58.698, 0.642, 8.813, -24.3, 8.3s ID 9-11: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.948, -11.072, 0.041, 0.079 33.185, 0.886, 2.817, -12.5, 9.5s [best-energy-ok] ID 10-12: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.864, -10.690, 0.245, 0.048 58.563, 0.644, 8.773, -24.2, 3.9s ID 11-13: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.948, -11.071, 0.043, 0.210 33.277, 0.885, 2.833, -12.5, 12.6s ID 12-17: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.950, -11.073, 0.042, 0.067 33.285, 0.885, 2.834, -12.6, 8.9s ID 13-20: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.950, -11.072, 0.041, 0.086 33.245, 0.885, 2.827, -12.5, 8.8s ID 14-21: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.949, -11.072, 0.042, 0.071 33.227, 0.885, 2.824, -12.5, 26.3s ID 15-22: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.949, -11.073, 0.041, 0.037 33.282, 0.885, 2.833, -12.6, 38.8s ID 16-23: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.949, -11.073, 0.041, 0.050 33.285, 0.885, 2.834, -12.6, 37.5s ID 17-26: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.865, -10.690, 0.245, 0.014 58.309, 0.647, 8.697, -24.1, 2.5s ID 18-27: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.950, -11.072, 0.041, 0.075 33.268, 0.885, 2.831, -12.5, 9.3s ID 19-28: * 16 8 15 C2/c 18.72 4d 8f 4e , vol=202.0 ų 0.867, -10.689, 0.246, 0.094 57.699, 0.654, 8.516, -23.8, 9.0s Metrics: Wr=33.1846, R2=0.8856, Chi2=2.8168, score=-12.5087, accepted=False, E=-11.0723, dE=0.0004 Final refinement results: Wr=33.1846, R2=0.8856, Chi2=2.8168 Best structure saved to 0510/cifs/Match_BRe3_15.cif WP #2: spg=15, count=8, dof=4, n_wps=3, wyckoff=[['4a'], ['8f', '4e']] ID 20-1: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.959, -10.977, 0.140, 0.056 3.701, 0.999, 0.035, 0.0, 10.6s [best-energy-ok] ID 21-2: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.955, -10.975, 0.144, 0.305 25.860, 0.931, 1.710, -9.3, 9.0s ID 22-4: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.958, -10.977, 0.138, 0.225 6.218, 0.996, 0.099, -1.0, 47.0s ID 23-5: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.799, -10.925, 0.068, 0.084 77.142, 0.382, 15.221, -33.3, 3.9s ID 24-9: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.959, -10.977, 0.139, 0.078 8.994, 0.992, 0.207, -2.2, 49.2s ID 25-10: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.801, -10.925, 0.068, 0.022 74.771, 0.419, 14.300, -32.1, 11.9s ID 26-11: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.961, -10.977, 0.139, 0.080 25.134, 0.934, 1.616, -9.0, 17.0s ID 27-13: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.801, -10.925, 0.067, 0.051 74.751, 0.420, 14.293, -32.1, 11.9s ID 28-20: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.801, -10.925, 0.068, 0.044 74.759, 0.420, 14.296, -32.1, 11.9s ID 29-23: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.960, -10.977, 0.139, 0.073 24.968, 0.935, 1.595, -8.9, 16.4s ID 30-26: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.799, -10.925, 0.068, 0.081 74.773, 0.419, 14.301, -32.1, 11.6s ID 31-28: * 16 8 15 C2/c 18.72 4a 8f 4e , vol=202.0 ų 0.800, -10.925, 0.068, 0.077 77.107, 0.382, 15.208, -33.3, 10.5s Metrics: Wr=3.7014, R2=0.9986, Chi2=0.0350, score=0.0103, accepted=True, E=-10.9774, dE=0.0953 Early stop: excellent solution found. Final refinement results: Wr=3.7014, R2=0.9986, Chi2=0.0350 Best structure saved to 0510/cifs/Match_BRe3_15.cif Accepted solution: spg=15, Wr=3.7014, R2=0.9986, Chi2=0.0350, score=0.0103, E=-10.9774, dE=0.0953, Good fit found early: spg=15, R2=0.9986, Chi2=0.0350, dE_global=0.0953. Stopping search after pair 2/121 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 03.6s 2) Structure inference: 12m 22.1s Total: 24m 25.7s Best solution: spg=15, Wr=3.7014, R2=0.9986, Chi2=0.0350, score=0.0103, E=-10.9774, dE=0.0953, Return best result in spg=15. Best inferred-SG score observed: 0.0103