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BMo_141
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBMo
Crystal Systemtetragonal
Input SG141
Solved SG141
R20.999
Chi20.0244
Rwp/Wr3.1533
Statusaccepted
Valid Structures14
Candidates247
Total Time18m 52.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs123
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
63 2 53 360.8 0.0605 134 13 0.783 8.533 4.266 9.912 64 2 53 360.8 0.0605 134 13 0.783 9.912 4.266 8.533 65 1 72 529.4 0.0761 84 15 0.880 6.965 8.908 8.533 66 1 72 529.4 0.0761 84 15 0.880 8.908 6.965 8.533 67 2 53 352.7 0.0530 316 8 0.905 2.307 35.579 4.297 68 2 62 417.8 0.0190 240 22 0.910 4.939 8.533 9.912 69 3 59 157.1 0.1558 184 14 0.916 2.942 17.049 3.133 70 2 57 265.6 0.0856 176 14 0.917 8.533 8.908 3.495 71 2 62 417.8 0.0190 288 22 0.997 9.912 4.939 8.533 72 2 60 360.8 0.0490 158 23 1.024 9.912 8.533 4.266 73 2 60 360.8 0.0490 162 23 1.036 8.533 9.912 4.266 74 2 55 360.8 0.0605 238 13 1.044 8.533 9.912 4.266 75 2 55 360.8 0.0605 238 13 1.044 9.912 8.533 4.266 76 2 53 336.9 0.1259 124 16 1.076 8.948 5.386 6.991 77 1 72 529.4 0.0699 96 22 1.091 8.533 8.908 6.965 78 2 60 503.6 0.0183 286 23 1.097 8.813 3.352 17.049 79 3 59 157.1 0.1051 288 18 1.101 3.133 2.942 17.049 80 2 53 336.9 0.1259 130 16 1.102 5.386 8.948 6.991 81 2 53 360.8 0.0490 144 30 1.111 4.266 9.912 8.533 82 3 59 157.1 0.1051 296 18 1.117 2.942 3.133 17.049 83 2 53 328.5 0.1289 254 8 1.117 2.148 4.298 35.579 84 3 62 352.7 0.0530 640 6 1.135 35.579 2.307 4.297 85 3 62 352.7 0.0530 640 6 1.135 4.297 2.307 35.579 86 2 60 503.6 0.0183 314 23 1.149 3.352 17.049 8.813 87 2 53 328.5 0.1262 316 9 1.302 2.148 35.579 4.298 88 2 55 352.7 0.0529 546 10 1.314 4.297 35.579 2.307 89 2 55 352.7 0.0529 546 10 1.314 35.579 4.297 2.307 90 2 53 319.0 0.1748 160 15 1.316 3.133 5.973 17.049 91 2 53 319.0 0.1748 160 15 1.316 17.049 5.973 3.133 92 2 60 503.6 0.0236 314 25 1.326 8.813 17.049 3.352 93 2 53 336.9 0.1022 126 30 1.347 8.948 6.991 5.386 94 2 60 336.9 0.1214 134 25 1.363 6.991 5.386 8.948 95 2 60 336.9 0.1214 138 25 1.383 5.386 6.991 8.948 96 2 60 503.6 0.0272 296 26 1.388 17.049 8.813 3.352 97 2 53 319.0 0.1399 156 22 1.425 5.973 3.133 17.049 98 3 62 360.8 0.0490 264 28 1.454 4.266 9.912 8.533 99 3 62 360.8 0.0490 272 29 1.502 4.266 8.533 9.912 100 3 62 360.8 0.0490 304 27 1.534 9.912 4.266 8.533 101 2 60 319.0 0.1748 218 15 1.536 3.133 17.049 5.973 102 3 62 360.8 0.0490 304 28 1.561 8.533 4.266 9.912 103 2 53 319.0 0.1419 184 23 1.590 5.973 17.049 3.133 104 2 55 336.9 0.1214 154 30 1.596 5.386 6.991 8.948 105 2 55 336.9 0.1214 154 30 1.596 6.991 5.386 8.948 106 2 55 328.5 0.1289 546 8 1.637 4.298 35.579 2.148 107 2 55 328.5 0.1289 546 8 1.637 35.579 4.298 2.148 108 3 62 328.5 0.1262 640 7 1.657 35.579 2.148 4.298 109 2 60 529.4 0.0699 236 22 1.711 8.533 8.908 6.965 110 3 62 335.9 0.0798 256 30 1.737 5.375 8.908 7.016 111 2 55 319.0 0.1748 280 15 1.740 3.133 17.049 5.973 112 2 55 319.0 0.1748 280 15 1.740 17.049 3.133 5.973 113 3 62 328.5 0.1289 640 8 1.773 4.298 2.148 35.579 114 3 62 335.9 0.0789 280 30 1.809 8.908 5.375 7.016 115 2 60 503.6 0.0991 286 16 1.815 17.049 3.352 8.813 116 2 60 475.0 0.1065 250 19 1.840 7.016 10.987 6.162 117 2 60 503.6 0.0991 296 16 1.847 3.352 8.813 17.049 118 2 60 475.0 0.0654 244 30 1.862 6.162 7.016 10.987 119 3 62 336.9 0.1176 240 29 1.935 6.991 8.948 5.386 120 3 62 319.0 0.1748 360 15 1.973 17.049 5.973 3.133 121 3 62 319.0 0.1748 376 15 2.017 5.973 3.133 17.049 122 3 62 336.9 0.1176 256 30 2.032 8.948 6.991 5.386 123 3 62 319.0 0.1419 360 24 2.270 3.133 5.973 17.049 [Pair 1/123] vol=167.3 ų, spg=139, dims= 3.132 17.057: 4 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e', '4d'], ['8h']] WP #2: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['8h'], ['4e', '4d']] ID 1-1: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.601, -7.653, 0.298, 0.090 ID 2-5: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.601, -7.653, 0.298, 0.090 ID 3-9: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.599, -7.653, 0.299, 0.044 ID 4-11: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.598, -7.653, 0.300, 0.041 ID 5-15: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.597, -7.653, 0.300, 0.065 ID 6-19: * 16 4 139 I4/mmm 8.47 8h 4e 4d , vol=167.3 ų 0.597, -7.653, 0.300, 0.065 WP #3: spg=139, count=1, dof=2, n_wps=2, wyckoff=[['8h'], ['8i']] WP #4: spg=139, count=1, dof=2, n_wps=2, wyckoff=[['8i'], ['8h']] [Pair 2/123] vol=167.3 ų, spg=141, dims= 3.132 17.057: 4 WP choices. WP #1: spg=141, count=5, dof=2, n_wps=2, wyckoff=[['8e'], ['8e']] ID 7-1: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.249, 0.001, 0.087 3.155, 0.999, 0.024, 0.2, 8.6s [best-energy-ok] ID 8-10: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.250, 0.000, 0.072 3.154, 0.999, 0.024, 0.2, 1.6s [best-energy-ok] ID 9-15: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.250, 0.001, 0.094 3.153, 0.999, 0.024, 0.2, 1.6s [best-energy-ok] ID 10-16: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.250, 0.002, 0.080 3.154, 0.999, 0.024, 0.2, 1.7s ID 11-17: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.247, 0.001, 0.319 3.155, 0.999, 0.024, 0.2, 1.4s ID 12-27: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.633, -8.262, 0.257, 0.071 ID 13-28: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.983, -9.248, 0.003, 0.200 3.157, 0.999, 0.024, 0.2, 1.6s ID 14-32: * 16 4 141 I41/amd 8.47 8e 8e , vol=167.3 ų 0.633, -8.262, 0.258, 0.085 Metrics: Wr=3.1533, R2=0.9990, Chi2=0.0244, score=0.2323, accepted=True, E=-9.2497, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.1533, R2=0.9990, Chi2=0.0244 Best structure saved to 0510/cifs/Match_BMo_141.cif Accepted solution: spg=141, Wr=3.1533, R2=0.9990, Chi2=0.0244, score=0.2323, E=-9.2497, dE=0.0000, Good fit found early: spg=141, R2=0.9990, Chi2=0.0244, dE_global=0.0000. Stopping search after pair 2/123 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 45.7s 2) Structure inference: 4m 07.1s Total: 18m 52.9s Best solution: spg=141, Wr=3.1533, R2=0.9990, Chi2=0.0244, score=0.2323, E=-9.2497, dE=0.0000, Return best result in spg=141. Best inferred-SG score observed: 0.2323