Back to search page
BCo4Ho_191
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
FormulaBCo4Ho
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9944
Chi20.1165
Rwp/Wr7.3849
Statusaccepted
Valid Structures15
Candidates429
Total Time15m 14.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs212
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
170 2 59 591.9 0.0003 324 14 0.714 4.992 13.711 8.648 171 6 63 309.0 0.0011 244 14 0.722 2.607 8.648 13.705 172 2 59 591.9 0.0003 336 14 0.727 8.648 4.992 13.711 173 2 159 443.9 0.0004 464 12 0.729 4.992 20.566 174 1 31 309.0 0.0011 252 14 0.734 2.607 8.648 13.705 175 1 31 309.0 0.0011 252 14 0.734 2.607 13.705 8.648 176 2 59 591.9 0.0003 344 14 0.735 4.992 8.648 13.711 177 2 18 309.0 0.0011 262 14 0.748 2.607 13.705 8.648 178 1 184 887.7 0.0003 174 25 0.763 8.646 13.711 179 2 18 309.0 0.0011 282 14 0.776 2.607 8.648 13.705 180 7 65 309.0 0.0011 282 14 0.776 2.607 8.648 13.705 181 5 62 309.0 0.0011 295 14 0.794 2.607 13.705 8.648 182 5 62 309.0 0.0011 295 14 0.794 8.648 13.705 2.607 183 1 51 181.2 0.0296 22 25 0.823 6.853 6.114 4.324 184 3 62 591.9 0.0003 442 14 0.834 4.992 13.711 8.648 185 3 62 591.9 0.0003 442 14 0.834 8.648 13.711 4.992 186 1 55 591.9 0.0004 177 29 0.840 4.992 13.711 8.648 187 1 55 591.9 0.0004 177 29 0.840 13.711 4.992 8.648 188 1 51 181.2 0.0288 22 30 0.888 6.114 6.853 4.324 189 3 62 591.9 0.0003 522 14 0.906 13.711 8.648 4.992 190 5 62 309.0 0.0011 385 14 0.907 13.705 8.648 2.607 191 1 55 591.9 0.0004 201 30 0.910 8.648 13.711 4.992 192 1 55 591.9 0.0004 201 30 0.910 13.711 8.648 4.992 193 2 52 591.9 0.0004 250 26 0.947 4.992 8.648 13.711 194 3 62 591.9 0.0003 586 14 0.960 13.711 4.992 8.648 195 1 35 437.4 0.0042 108 14 0.986 12.221 8.276 4.324 196 1 35 437.4 0.0042 108 14 0.986 8.276 12.221 4.324 197 2 52 591.9 0.0004 274 26 0.991 8.648 4.992 13.711 198 5 62 309.0 0.0011 493 14 1.026 13.705 2.607 8.648 199 1 16 181.2 0.0288 32 30 1.070 4.324 6.114 6.853 200 1 18 181.2 0.0296 40 28 1.172 6.114 6.853 4.324 201 1 26 181.2 0.0296 60 25 1.359 6.114 4.324 6.853 202 2 51 437.4 0.0042 216 14 1.394 12.221 4.324 8.276 203 1 26 181.2 0.0288 60 30 1.466 6.853 4.324 6.114 204 3 62 591.9 0.0004 522 30 1.466 4.992 8.648 13.711 205 2 51 437.4 0.0042 248 14 1.494 8.276 4.324 12.221 206 3 62 591.9 0.0004 586 29 1.528 8.648 4.992 13.711 207 3 59 181.2 0.0296 82 25 1.588 6.114 6.853 4.324 208 3 59 181.2 0.0296 82 25 1.588 6.853 6.114 4.324 209 2 31 181.2 0.0296 116 25 1.889 6.114 4.324 6.853 210 2 31 181.2 0.0296 116 25 1.889 6.853 4.324 6.114 211 2 140 1481.0 0.0094 302 11 3.735 13.674 7.921 212 2 120 1481.0 0.0094 436 11 4.487 13.674 7.921 [Pair 1/212] vol=74.0 ų, spg=47, dims= 4.322 6.857 2.496: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 2/212] vol=74.0 ų, spg=47, dims= 6.857 4.322 2.496: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 3/212] vol=74.0 ų, spg=47, dims= 2.496 6.857 4.322: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] ID 1-3: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.323, -3.270, 0.087, 0.049 ID 2-4: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.323, -3.270, 0.087, 0.049 [Pair 4/212] vol=74.0 ų, spg=47, dims= 6.857 2.496 4.322: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 5/212] vol=74.0 ų, spg=47, dims= 2.496 4.322 6.857: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] ID 3-3: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.814, -6.095, 0.073, 0.058 60.763, 0.619, 7.885, -25.0, 23.5s [best-energy-ok] ID 4-4: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.815, -6.094, 0.073, 0.090 60.777, 0.619, 7.889, -25.0, 13.1s ID 5-5: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.809, -6.095, 0.075, 0.068 61.623, 0.609, 8.110, -25.4, 13.1s ID 6-8: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.814, -6.095, 0.073, 0.058 60.763, 0.619, 7.885, -25.0, 16.0s ID 7-11: * 6 5 47 Pmmm 9.24 1c 2t 2s 1e , vol=74.0 ų 0.815, -6.094, 0.073, 0.090 60.777, 0.619, 7.889, -25.0, 13.2s Metrics: Wr=60.7631, R2=0.6195, Chi2=7.8854, score=-24.9531, accepted=False, E=-6.0945, dE=0.0000 Final refinement results: Wr=60.7631, R2=0.6195, Chi2=7.8854 Best structure saved to 0510/cifs/Match_BCo4Ho_47.cif [Pair 6/212] vol=74.0 ų, spg=47, dims= 4.322 2.496 6.857: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 7/212] vol=147.9 ų, spg=191, dims= 4.992 6.855: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['1b', '1a'], ['6i', '2c'], ['2d']] ID 8-3: * 12 3 191 P6/mmm 9.24 1b 1a 6i 2c 2d , vol=147.9 ų 0.573, -4.976, 0.257, 0.067 ID 9-4: * 12 3 191 P6/mmm 9.24 1b 1a 6i 2c 2d , vol=147.9 ų 0.573, -4.976, 0.257, 0.067 ID 10-5: * 12 3 191 P6/mmm 9.24 1b 1a 6i 2c 2d , vol=147.9 ų 0.573, -4.976, 0.257, 0.067 ID 11-6: * 12 3 191 P6/mmm 9.24 1b 1a 6i 2c 2d , vol=147.9 ų 0.573, -4.976, 0.257, 0.067 WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['2d'], ['6i', '2c'], ['1b', '1a']] ID 12-3: * 12 3 191 P6/mmm 9.24 2d 6i 2c 1b 1a , vol=147.9 ų 0.983, -6.925, 0.006, 0.007 7.385, 0.994, 0.116, -1.5, 2.3s [best-energy-ok] ID 13-4: * 12 3 191 P6/mmm 9.24 2d 6i 2c 1b 1a , vol=147.9 ų 0.983, -6.925, 0.007, 0.029 7.417, 0.994, 0.117, -1.5, 2.5s ID 14-5: * 12 3 191 P6/mmm 9.24 2d 6i 2c 1b 1a , vol=147.9 ų 0.983, -6.925, 0.007, 0.029 7.417, 0.994, 0.117, -1.5, 2.3s ID 15-6: * 12 3 191 P6/mmm 9.24 2d 6i 2c 1b 1a , vol=147.9 ų 0.983, -6.925, 0.006, 0.007 7.385, 0.994, 0.116, -1.5, 2.3s Metrics: Wr=7.3849, R2=0.9944, Chi2=0.1165, score=-1.4857, accepted=True, E=-6.9251, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=7.3849, R2=0.9944, Chi2=0.1165 Best structure saved to 0510/cifs/Match_BCo4Ho_191.cif Accepted solution: spg=191, Wr=7.3849, R2=0.9944, Chi2=0.1165, score=-1.4857, E=-6.9251, dE=0.0000, Good fit found early: spg=191, R2=0.9944, Chi2=0.1165, dE_global=0.0000. Stopping search after pair 7/212 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 54.1s 2) Structure inference: 3m 20.4s Total: 15m 14.5s Best solution: spg=191, Wr=7.3849, R2=0.9944, Chi2=0.1165, score=-1.4857, E=-6.9251, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: -1.4857