Back to search page
BGe3Ta5_193
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaBGe3Ta5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9988
Chi20.0206
Rwp/Wr3.3952
Statusaccepted
Valid Structures10
Candidates299
Total Time14m 11.4s
Search Details
Phase 1 SGs149
Phase 2 Pairs152
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
89 2 58 558.2 0.0001 288 25 0.182 13.415 5.372 7.747 90 2 58 558.2 0.0001 288 25 0.182 5.372 13.415 7.747 91 1 39 558.5 0.0009 108 16 0.188 6.707 10.747 7.749 92 4 38 558.2 0.0002 441 16 0.191 13.415 7.747 5.372 93 2 58 558.2 0.0001 320 26 0.193 7.747 13.415 5.372 94 2 58 558.2 0.0001 320 26 0.193 13.415 7.747 5.372 95 7 63 558.3 0.0002 447 16 0.196 5.372 7.747 13.415 96 1 39 558.5 0.0009 117 16 0.196 6.707 7.749 10.747 97 2 55 558.3 0.0002 288 27 0.196 13.415 5.372 7.747 98 2 55 558.3 0.0002 288 27 0.196 5.372 13.415 7.747 99 1 190 837.2 0.0002 179 22 0.200 13.415 5.372 100 4 38 558.2 0.0002 513 16 0.206 13.415 5.372 7.747 101 1 190 837.0 0.0005 123 20 0.209 7.745 16.113 102 1 65 558.7 0.0014 86 18 0.210 13.414 10.752 3.873 103 1 176 837.0 0.0005 126 20 0.212 7.745 16.113 104 2 63 1116.5 0.0003 304 9 0.216 13.414 7.747 10.744 105 4 62 558.2 0.0001 438 24 0.217 7.747 13.415 5.372 106 2 63 1116.5 0.0003 307 9 0.217 10.744 7.747 13.414 107 1 65 558.7 0.0014 98 18 0.225 10.752 13.414 3.873 108 2 63 1116.5 0.0003 337 9 0.228 13.414 10.744 7.747 109 1 176 837.2 0.0002 234 22 0.229 13.415 5.372 110 2 63 1116.5 0.0003 343 9 0.230 7.747 10.744 13.414 111 2 63 1116.5 0.0003 373 9 0.240 10.744 13.414 7.747 112 2 63 1116.5 0.0003 376 9 0.241 7.747 13.414 10.744 113 1 39 558.7 0.0014 117 18 0.245 3.873 13.414 10.752 114 1 57 557.9 0.0016 132 15 0.251 2.686 7.747 26.810 115 4 62 558.2 0.0001 582 24 0.253 5.372 7.747 13.415 116 1 57 558.7 0.0014 126 18 0.255 3.873 13.414 10.752 117 1 39 558.7 0.0014 126 18 0.255 3.873 10.752 13.414 118 1 57 557.9 0.0018 108 18 0.256 6.707 7.747 10.736 119 4 62 558.2 0.0001 630 24 0.261 13.415 5.372 7.747 120 1 57 557.9 0.0018 117 18 0.267 6.707 10.736 7.747 121 4 62 558.3 0.0002 582 26 0.274 13.415 7.747 5.372 122 1 57 557.8 0.0013 117 27 0.284 3.873 10.744 13.403 123 2 63 1116.5 0.0002 306 23 0.288 13.415 5.372 15.494 124 2 55 558.5 0.0009 272 18 0.315 7.749 10.747 6.707 125 2 55 558.5 0.0009 272 18 0.315 10.747 7.749 6.707 126 2 55 557.9 0.0022 144 17 0.315 7.747 2.686 26.810 127 2 55 557.9 0.0022 144 17 0.315 2.686 7.747 26.810 128 2 63 1116.5 0.0003 416 15 0.320 13.415 15.494 5.372 129 2 63 1116.5 0.0002 402 23 0.331 5.372 13.415 15.494 130 2 52 557.9 0.0024 188 14 0.338 7.747 26.810 2.686 131 1 57 557.9 0.0016 204 18 0.339 26.810 7.747 2.686 132 1 57 557.9 0.0018 204 19 0.362 7.747 26.810 2.686 133 1 57 557.9 0.0024 189 18 0.381 26.810 2.686 7.747 134 4 38 558.5 0.0009 510 18 0.431 6.707 10.747 7.749 135 2 55 558.7 0.0014 368 18 0.435 10.752 13.414 3.873 136 2 55 558.7 0.0014 368 18 0.435 13.414 10.752 3.873 137 4 38 558.5 0.0009 618 18 0.474 6.707 7.749 10.747 138 4 62 557.9 0.0022 426 15 0.510 7.747 26.810 2.686 139 2 55 557.9 0.0010 528 24 0.521 7.747 26.810 2.686 140 2 55 557.9 0.0010 528 24 0.521 26.810 7.747 2.686 141 1 5 330.8 0.0592 78 11 0.543 6.367 7.747 6.794 80.820 142 2 63 1115.5 0.0015 355 14 0.547 26.806 7.747 5.372 143 2 58 557.9 0.0018 528 17 0.552 7.747 26.810 2.686 144 2 58 557.9 0.0018 528 17 0.552 26.810 7.747 2.686 145 2 63 1115.5 0.0016 376 14 0.573 5.372 7.747 26.806 146 2 63 1115.5 0.0018 352 14 0.583 7.747 5.372 26.806 147 4 38 558.7 0.0014 663 18 0.584 3.873 13.414 10.752 148 4 38 558.7 0.0014 771 18 0.630 3.873 10.752 13.414 149 4 62 557.9 0.0016 1002 16 0.711 7.747 2.686 26.810 150 4 62 557.9 0.0018 1002 17 0.760 26.810 2.686 7.747 151 2 8 330.8 0.0592 201 11 0.872 6.367 7.747 6.794 80.820 152 1 15 1050.9 0.0160 344 10 1.153 8.838 26.592 4.884 66.290 [Pair 1/152] vol=279.1 ų, spg=193, dims= 7.745 5.372: 1 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=4, wyckoff=[['2b'], ['6g'], ['6g', '4d']] ID 1-1: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.993, -9.328, 0.003, 0.130 3.395, 0.999, 0.021, 0.1, 9.5s [best-energy-ok] ID 2-3: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.991, -9.325, 0.003, 0.473 3.402, 0.999, 0.021, 0.1, 1.9s ID 3-5: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.993, -9.328, 0.003, 0.130 3.395, 0.999, 0.021, 0.1, 1.8s ID 4-8: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.991, -9.325, 0.003, 0.473 3.402, 0.999, 0.021, 0.1, 2.0s ID 5-9: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.992, -9.328, 0.002, 0.059 3.396, 0.999, 0.021, 0.1, 1.8s ID 6-13: * 18 4 193 P63/mcm 13.49 2b 6g 6g 4d , vol=279.1 ų 0.992, -9.328, 0.001, 0.055 3.396, 0.999, 0.021, 0.1, 1.7s Metrics: Wr=3.3952, R2=0.9988, Chi2=0.0206, score=0.1360, accepted=True, E=-9.3281, dE=0.0002 Final refinement results: Wr=3.3952, R2=0.9988, Chi2=0.0206 Best structure saved to 0510/cifs/Match_BGe3Ta5_193.cif Accepted solution: spg=193, Wr=3.3952, R2=0.9988, Chi2=0.0206, score=0.1360, E=-9.3281, dE=0.0002, Good fit found for spg=193, but skipping early stop because only 6 structures have been explored [Pair 2/152] vol=279.1 ų, spg=194, dims= 7.745 5.372: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=6, wyckoff=[['2b'], ['4f', '2a'], ['4f', '4e', '2c']] [Pair 3/152] vol=279.1 ų, spg=182, dims= 7.745 5.372: 1 WP choices. WP #1: spg=182, count=1, dof=3, n_wps=4, wyckoff=[['2b'], ['6g'], ['6h', '4f']] ID 7-1: * 18 5 182 P6322 13.49 2b 6g 6h 4f , vol=279.1 ų 0.458, -7.828, 0.205, 0.051 ID 8-3: * 18 5 182 P6322 13.49 2b 6g 6h 4f , vol=279.1 ų 0.443, -7.552, 0.245, 0.054 ID 9-6: * 18 5 182 P6322 13.49 2b 6g 6h 4f , vol=279.1 ų 0.451, -7.551, 0.246, 0.135 ID 10-8: * 18 5 182 P6322 13.49 2b 6g 6h 4f , vol=279.1 ų 0.442, -7.552, 0.244, 0.088 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 27.1s 2) Structure inference: 1m 44.3s Total: 14m 11.4s Best solution: spg=193, Wr=3.3952, R2=0.9988, Chi2=0.0206, score=0.1360, E=-9.3281, dE=0.0002, Return best result in spg=193. Best inferred-SG score observed: 0.1360