Back to search page
BSi3V5_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
FormulaBSi3V5
Crystal Systemhexagonal
Input SG193
Solved SG162
R20.9983
Chi20.0268
Rwp/Wr3.9823
Statusaccepted
Valid Structures10
Candidates349
Total Time17m 56.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs170
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
119 4 38 437.4 0.0007 498 13 0.338 6.242 9.712 7.215 120 4 62 437.2 0.0003 594 22 0.344 12.485 4.854 7.215 121 1 176 656.0 0.0007 216 21 0.346 12.492 4.854 122 4 62 437.2 0.0005 402 26 0.351 7.215 12.485 4.854 123 4 38 437.4 0.0007 570 13 0.361 6.242 7.215 9.712 124 4 38 437.4 0.0010 603 10 0.378 3.607 12.485 9.712 125 4 62 437.2 0.0005 522 23 0.393 12.485 7.215 4.854 126 4 38 437.4 0.0010 711 10 0.411 3.607 9.712 12.485 127 2 63 874.7 0.0007 292 17 0.414 9.712 7.215 12.485 128 2 63 874.7 0.0007 316 16 0.419 7.215 9.712 12.485 129 1 66 473.2 0.0482 29 11 0.423 12.498 5.251 7.211 130 1 66 473.2 0.0482 36 11 0.472 5.251 12.498 7.211 131 1 65 487.6 0.0245 60 13 0.509 15.309 5.100 6.246 132 1 51 237.5 0.0341 66 26 0.591 12.492 3.607 5.270 133 1 65 487.6 0.0245 100 13 0.657 5.100 15.309 6.246 134 1 65 473.2 0.0482 54 15 0.667 12.498 5.251 7.211 135 1 51 237.5 0.0341 87 26 0.678 5.270 3.607 12.492 136 1 65 473.2 0.0482 82 15 0.822 5.251 12.498 7.211 137 2 52 473.6 0.0385 162 9 0.835 5.242 7.233 12.492 138 2 52 473.6 0.0385 174 9 0.866 7.233 5.242 12.492 139 2 31 237.5 0.0445 156 19 0.869 12.492 3.607 5.270 140 2 58 473.6 0.0385 192 9 0.909 5.242 7.233 12.492 141 2 58 473.6 0.0385 192 9 0.909 7.233 5.242 12.492 142 1 57 473.2 0.0320 123 24 1.068 5.251 12.498 7.211 143 2 31 237.5 0.0445 240 19 1.078 5.270 3.607 12.492 144 1 57 473.2 0.0320 123 25 1.089 12.498 5.251 7.211 145 2 52 473.2 0.0320 153 20 1.092 7.211 12.498 5.251 146 2 58 473.6 0.0385 304 9 1.144 12.492 7.233 5.242 147 2 58 473.6 0.0385 304 9 1.144 7.233 12.492 5.242 148 2 52 473.2 0.0320 183 19 1.165 12.498 7.211 5.251 149 2 55 487.6 0.0245 320 13 1.175 5.100 15.309 6.246 150 2 55 487.6 0.0245 320 13 1.175 15.309 5.100 6.246 151 2 63 876.5 0.0097 272 19 1.200 12.492 4.854 14.455 152 2 63 876.5 0.0072 368 19 1.236 4.854 12.492 14.455 153 2 36 473.2 0.0482 216 13 1.248 12.498 5.251 7.211 154 2 63 876.5 0.0092 382 17 1.319 12.492 14.455 4.854 155 2 36 473.2 0.0482 300 12 1.417 5.251 12.498 7.211 156 4 38 487.6 0.0245 474 13 1.430 6.246 15.309 5.100 157 2 55 473.2 0.0320 272 23 1.556 5.251 12.498 7.211 158 2 55 473.2 0.0320 272 23 1.556 12.498 5.251 7.211 159 7 63 473.2 0.0482 357 13 1.604 12.498 5.251 7.211 160 4 62 473.6 0.0385 600 9 1.607 7.233 5.242 12.492 161 2 58 475.0 0.0336 272 25 1.653 12.492 5.270 7.215 162 2 58 475.0 0.0336 272 25 1.653 5.270 12.492 7.215 163 4 38 487.6 0.0245 834 13 1.897 6.246 5.100 15.309 164 7 63 473.2 0.0482 539 12 1.899 5.251 12.498 7.211 165 4 38 473.2 0.0482 447 15 1.919 7.211 12.498 5.251 166 4 62 473.2 0.0320 432 24 2.001 7.211 12.498 5.251 167 4 62 473.2 0.0320 552 22 2.170 12.498 7.211 5.251 168 2 63 859.6 0.0277 661 11 2.182 2.369 29.053 12.492 169 4 62 475.0 0.0336 552 24 2.310 5.270 7.215 12.492 170 4 38 473.2 0.0482 699 15 2.399 7.211 5.251 12.498 [Pair 1/170] vol=218.7 ų, spg=193, dims= 7.212 4.854: 1 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=4, wyckoff=[['2b'], ['6g'], ['6g', '4d']] ID 1-9: * 18 4 193 P63/mcm 5.31 2b 6g 6g 4d , vol=218.7 ų 0.975, -8.245, 0.005, 0.089 3.986, 0.998, 0.027, -0.1, 10.8s [best-energy-ok] ID 2-13: * 18 4 193 P63/mcm 5.31 2b 6g 6g 4d , vol=218.7 ų 0.975, -8.245, 0.005, 0.079 3.982, 0.998, 0.027, -0.1, 2.3s [best-energy-ok] Metrics: Wr=3.9823, R2=0.9983, Chi2=0.0268, score=-0.1008, accepted=True, E=-8.2446, dE=0.0000 Final refinement results: Wr=3.9823, R2=0.9983, Chi2=0.0268 Best structure saved to 0510/cifs/Match_BSi3V5_193.cif Accepted solution: spg=193, Wr=3.9823, R2=0.9983, Chi2=0.0268, score=-0.1008, E=-8.2446, dE=0.0000, Good fit found for spg=193, but skipping early stop because only 2 structures have been explored [Pair 2/170] vol=218.7 ų, spg=194, dims= 7.212 4.854: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=6, wyckoff=[['2b'], ['4f', '2a'], ['4f', '4e', '2c']] [Pair 3/170] vol=218.7 ų, spg=182, dims= 7.212 4.854: 1 WP choices. WP #1: spg=182, count=1, dof=3, n_wps=4, wyckoff=[['2b'], ['6g'], ['6h', '4f']] ID 3-1: * 18 5 182 P6322 5.31 2b 6g 6h 4f , vol=218.7 ų 0.479, -6.990, 0.235, 0.097 [Pair 4/170] vol=437.2 ų, spg=66, dims= 12.485 7.215 4.854: 1 WP choices. WP #1: spg=66, count=1, dof=4, n_wps=6, wyckoff=[['4c'], ['8h', '4e'], ['8l', '8k', '4b']] [Pair 5/170] vol=218.7 ų, spg=162, dims= 7.212 4.854: 1 WP choices. WP #1: spg=162, count=1, dof=4, n_wps=6, wyckoff=[['1b', '1a'], ['6k'], ['6k', '2d', '2c']] ID 4-3: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.004, 0.072 3.994, 0.998, 0.027, -0.1, 2.6s [best-energy-ok] ID 5-4: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.004, 0.072 3.994, 0.998, 0.027, -0.1, 5.3s ID 6-8: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.004, 0.070 3.991, 0.998, 0.027, -0.1, 2.4s [best-energy-ok] ID 7-9: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.003, 0.061 4.026, 0.998, 0.027, -0.1, 3.3s ID 8-12: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.004, 0.070 3.991, 0.998, 0.027, -0.1, 2.6s ID 9-13: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.003, 0.067 4.026, 0.998, 0.027, -0.1, 2.8s ID 10-19: * 18 6 162 P-31m 5.31 1b 1a 6k 6k 2d 2c , vol=218.7 ų 0.976, -8.245, 0.004, 0.070 3.991, 0.998, 0.027, -0.1, 2.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.9913, R2=0.9983, Chi2=0.0269, score=-0.1044, accepted=True, E=-8.2445, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.9913, R2=0.9983, Chi2=0.0269 Best structure saved to 0510/cifs/Match_BSi3V5_162.cif Accepted solution: spg=162, Wr=3.9913, R2=0.9983, Chi2=0.0269, score=-0.1044, E=-8.2445, dE=0.0002, Good fit found early: spg=162, R2=0.9983, Chi2=0.0269, dE_global=0.0002. Stopping search after pair 5/170 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 25.4s 2) Structure inference: 4m 31.3s Total: 17m 56.7s Best solution: spg=193, Wr=3.9823, R2=0.9983, Chi2=0.0268, score=-0.1008, E=-8.2446, dE=0.0001, Return best result in spg=193. Best inferred-SG score observed: -0.1008