Back to search page
B2Ca3Ni7_166
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
FormulaB2Ca3Ni7
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9987
Chi20.0356
Rwp/Wr3.4015
Statusaccepted
Valid Structures17
Candidates49
Total Time18m 34.0s
Search Details
Phase 1 SGs155
Phase 2 Pairs41
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 154/155: spg=24 | Found 10 cell(s): vol=1129.4–1475.3 ų Phase 1 — rank 155/155: spg=23 | Found 10 cell(s): vol=1129.4–1475.3 ų Phase 2: ranked 41 (cell, SPG) pair(s) from 155 seed SPG candidates. Volume range: 243.0–1475.3 ų | Total candidates: 49 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 47 243.0 0.0002 10 17 0.027 21.278 4.447 2.568 2 1 47 243.0 0.0002 10 17 0.027 4.447 21.278 2.568 3 1 47 243.0 0.0002 20 17 0.038 2.568 21.278 4.447 4 1 47 243.0 0.0002 20 17 0.038 21.278 2.568 4.447 5 2 25 243.0 0.0002 58 17 0.065 21.278 4.447 2.568 6 2 166 486.0 0.0002 115 5 0.072 5.136 21.278 7 1 47 243.0 0.0002 105 17 0.087 2.568 4.447 21.278 8 1 47 243.0 0.0002 105 17 0.087 4.447 2.568 21.278 9 2 25 243.0 0.0002 181 17 0.114 2.568 21.278 4.447 10 2 25 243.0 0.0002 419 17 0.174 2.568 4.447 21.278 11 1 47 270.9 0.0811 20 23 0.506 8.707 12.116 2.568 12 1 47 270.9 0.0811 20 23 0.506 12.116 8.707 2.568 13 1 62 649.9 0.0104 432 7 0.924 2.568 7.243 34.937 14 1 47 270.9 0.0811 80 23 1.012 2.568 12.116 8.707 15 1 47 270.9 0.0811 80 23 1.012 12.116 2.568 8.707 16 1 62 649.9 0.0118 492 7 1.039 7.243 2.568 34.937 17 1 47 270.9 0.0811 120 23 1.239 2.568 8.707 12.116 18 1 47 270.9 0.0811 120 23 1.239 8.707 2.568 12.116 19 1 28 270.9 0.0817 156 19 1.294 8.707 12.116 2.568 20 1 40 687.9 0.0414 174 12 1.337 17.418 15.531 2.543 21 1 64 1475.3 0.0243 225 7 1.412 34.794 2.729 15.535 22 1 62 687.9 0.0414 204 12 1.448 15.531 17.418 2.543 23 1 64 1475.3 0.0222 251 8 1.525 34.794 15.535 2.729 24 2 63 687.9 0.0414 228 12 1.531 2.543 15.531 17.418 25 1 36 687.9 0.0414 234 12 1.551 2.543 15.531 17.418 26 1 64 1475.3 0.0141 365 9 1.619 15.535 34.794 2.729 27 1 36 675.9 0.0552 189 15 1.721 7.774 17.323 5.019 28 1 64 1375.9 0.0253 301 9 1.791 15.531 2.543 34.836 29 1 64 1208.5 0.0401 265 8 1.798 8.207 5.223 28.193 30 1 64 1208.5 0.0210 323 12 1.842 5.223 28.193 8.207 31 1 40 675.9 0.0552 235 15 1.919 5.019 17.323 7.774 32 1 64 1475.3 0.0246 301 10 1.925 15.535 2.729 34.794 33 2 63 675.9 0.0552 244 15 1.955 7.774 17.323 5.019 34 2 57 687.9 0.0414 376 12 1.966 2.543 15.531 17.418 35 1 62 687.9 0.0414 384 12 1.987 17.418 2.543 15.531 36 1 64 1375.9 0.0250 379 9 2.002 2.543 15.531 34.836 37 1 64 1475.3 0.0220 417 9 2.067 2.729 34.794 15.535 38 1 62 675.9 0.0343 264 24 2.100 5.019 7.774 17.323 39 1 62 675.9 0.0312 288 27 2.235 17.323 5.019 7.774 40 1 64 1475.3 0.0246 379 11 2.256 2.729 15.535 34.794 41 2 57 675.9 0.0312 383 25 2.484 7.774 17.323 5.019 [Pair 1/41] vol=243.0 ų, spg=47, dims= 21.278 4.447 2.568: 1 WP choices. WP #1: spg=47, count=1, dof=5, n_wps=7, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b']] [Pair 2/41] vol=243.0 ų, spg=47, dims= 4.447 21.278 2.568: 1 WP choices. WP #1: spg=47, count=1, dof=5, n_wps=7, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b']] [Pair 3/41] vol=243.0 ų, spg=47, dims= 2.568 21.278 4.447: 1 WP choices. WP #1: spg=47, count=1, dof=5, n_wps=7, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b']] [Pair 4/41] vol=243.0 ų, spg=47, dims= 21.278 2.568 4.447: 1 WP choices. WP #1: spg=47, count=1, dof=5, n_wps=7, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b']] [Pair 5/41] vol=243.0 ų, spg=25, dims= 21.278 4.447 2.568: 2 WP choices. WP #1: spg=25, count=2, dof=12, n_wps=7, wyckoff=[['2h'], ['2g', '1b'], ['2h', '2g', '2g', '1d']] WP #2: spg=25, count=1, dof=12, n_wps=12, wyckoff=[['1a', '1a'], ['1d', '1d', '1d'], ['1d', '1d', '1c', '1c', '1c', '1b', '1b']] [Pair 6/41] vol=486.0 ų, spg=166, dims= 5.136 21.278: 2 WP choices. WP #1: spg=166, count=1, dof=4, n_wps=5, wyckoff=[['6c'], ['6c', '3a'], ['18h', '3b']] ID 1-2: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.646, -2.955, 0.278, 0.226 ID 2-4: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.643, -4.628, 0.095, 0.094 ID 3-8: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.869, -4.367, 0.039, 0.361 54.140, 0.683, 9.010, -22.4, 19.2s ID 4-9: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.686, -4.653, 0.148, 0.052 ID 5-32: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.816, -4.012, 0.081, 0.170 61.183, 0.595, 11.507, -25.9, 15.3s ID 6-35: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.893, -5.071, 0.015, 0.407 14.265, 0.978, 0.626, -4.4, 11.8s [best-energy-ok] ID 7-37: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.866, -4.367, 0.042, 0.279 54.709, 0.676, 9.201, -22.7, 13.8s ID 8-40: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.687, -4.653, 0.146, 0.060 ID 9-42: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.727, -4.274, 0.114, 0.070 ID 10-45: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.802, -4.889, 0.036, 0.057 57.477, 0.642, 10.155, -24.1, 11.8s ID 11-53: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.857, -4.369, 0.042, 0.091 55.625, 0.665, 9.511, -23.2, 8.7s ID 12-54: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.876, -5.074, 0.025, 0.064 18.100, 0.965, 1.007, -6.0, 16.4s ID 13-59: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.909, -4.824, 0.073, 0.077 9.728, 0.990, 0.291, -2.5, 8.4s ID 14-62: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.668, -4.496, 0.110, 0.094 ID 15-63: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.727, -4.274, 0.112, 0.080 ID 16-64: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.922, -4.813, 0.116, 0.084 3.491, 0.999, 0.037, 0.1, 3.0s ID 17-68: * 36 6 166 R-3m 5.67 6c 6c 3a 18h 3b , vol=486.0 ų 0.972, -5.318, 0.011, 0.074 3.402, 0.999, 0.036, 0.1, 2.8s [best-energy-ok] Metrics: Wr=3.4015, R2=0.9987, Chi2=0.0356, score=0.1304, accepted=True, E=-5.3180, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4015, R2=0.9987, Chi2=0.0356 Best structure saved to 0510/cifs/Match_B2Ca3Ni7_166.cif Accepted solution: spg=166, Wr=3.4015, R2=0.9987, Chi2=0.0356, score=0.1304, E=-5.3180, dE=0.0000, Good fit found early: spg=166, R2=0.9987, Chi2=0.0356, dE_global=0.0000. Stopping search after pair 6/41 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 44.8s 2) Structure inference: 7m 49.3s Total: 18m 34.0s Best solution: spg=166, Wr=3.4015, R2=0.9987, Chi2=0.0356, score=0.1304, E=-5.3180, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.1304