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BFeTa_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBFeTa
Crystal Systemhexagonal
Input SG189
Solved SG157
R20.9985
Chi20.0245
Rwp/Wr3.764
Statusaccepted
Valid Structures34
Candidates62
Total Time8m 00.8s
Search Details
Phase 1 SGs69
Phase 2 Pairs14
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 57/69: spg=139 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 58/69: spg=121 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 59/69: spg=119 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 60/69: spg=107 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 61/69: spg=98 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 62/69: spg=97 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 63/69: spg=87 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 64/69: spg=82 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 65/69: spg=80 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 66/69: spg=79 | Found 4 cell(s): vol=787.7–1414.7 ų Phase 1 — rank 67/69: spg=122 | Found 3 cell(s): vol=787.7–1208.5 ų Phase 1 — rank 68/69: spg=109 | Found 3 cell(s): vol=787.7–1208.5 ų Phase 1 — rank 69/69: spg=88 | Found 1 cell(s): vol=1414.7 ų Phase 2: ranked 14 (cell, SPG) pair(s) from 69 seed SPG candidates. Volume range: 99.3–425.4 ų | Total candidates: 62 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 6 191 99.3 0.0002 0 0 0.007 5.981 3.205 2 3 157 99.3 0.0002 66 0 0.056 5.981 3.205 3 6 187 99.3 0.0002 72 0 0.058 5.981 3.205 4 6 174 99.3 0.0002 120 0 0.075 5.981 3.205 5 15 189 99.3 0.0002 150 0 0.084 5.981 3.205 6 9 156 99.3 0.0002 243 0 0.107 5.981 3.205 7 3 194 198.5 0.0002 54 9 0.225 5.981 6.409 8 6 190 198.5 0.0002 126 9 0.344 5.981 6.409 9 3 186 198.5 0.0002 162 9 0.390 5.981 6.409 10 1 175 397.1 0.0002 60 17 0.444 5.981 12.818 11 1 175 397.1 0.0002 132 20 0.722 11.961 3.205 12 1 160 425.4 0.0131 54 5 1.372 10.359 4.578 13 1 146 425.4 0.0131 84 5 1.711 10.359 4.578 14 1 175 425.4 0.0131 120 22 4.004 10.359 4.578 [Pair 1/14] vol=99.3 ų, spg=191, dims= 5.981 3.205: 6 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['3f'], ['2d', '1b']] WP #2: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['2d', '1b'], ['3f']] WP #3: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2c', '1a'], ['2d', '1b']] WP #4: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2d', '1b'], ['2c', '1a']] WP #5: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['2c', '1a'], ['3f']] WP #6: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['3f'], ['2c', '1a']] [Pair 2/14] vol=99.3 ų, spg=157, dims= 5.981 3.205: 3 WP choices. WP #1: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['3c'], ['2b', '1a']] ID 1-3: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.767, -6.179, 0.019, 0.095 56.212, 0.675, 5.455, -22.6, 14.6s [best-energy-ok] ID 2-4: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.685, -8.669, 0.276, 0.095 ID 3-5: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.743, -9.288, 0.069, 0.075 60.834, 0.619, 6.389, -24.7, 2.3s ID 4-7: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.742, -9.288, 0.069, 0.008 60.285, 0.626, 6.275, -24.4, 1.7s ID 5-8: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.744, -9.288, 0.069, 0.078 60.443, 0.624, 6.308, -24.5, 2.5s ID 6-9: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.746, -9.299, 0.072, 0.064 60.027, 0.629, 6.221, -24.3, 1.5s ID 7-12: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.685, -8.669, 0.278, 0.095 ID 8-13: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.686, -8.669, 0.275, 0.090 ID 9-14: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.685, -8.669, 0.276, 0.095 ID 10-19: * 9 8 157 P31m 12.43 3c 3c 2b 1a , vol=99.3 ų 0.743, -9.288, 0.069, 0.049 60.275, 0.626, 6.273, -24.4, 1.8s Metrics: Wr=56.2116, R2=0.6746, Chi2=5.4554, score=-22.5638, accepted=False, E=-6.1792, dE=3.1194 Final refinement results: Wr=56.2116, R2=0.6746, Chi2=5.4554 Best structure saved to 0510/cifs/Match_BFeTa_157.cif WP #2: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['2b', '1a'], ['3c']] ID 11-3: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.081 61.178, 0.615, 6.462, -24.8, 1.9s [best-energy-ok] ID 12-5: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.068 60.419, 0.624, 6.303, -24.5, 1.8s [best-energy-ok] ID 13-7: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.094 60.353, 0.625, 6.289, -24.5, 1.6s [best-energy-ok] ID 14-8: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.048 61.178, 0.615, 6.462, -24.8, 1.9s ID 15-9: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.071 61.174, 0.615, 6.461, -24.8, 2.1s ID 16-13: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.929, -9.020, 0.121, 0.074 27.603, 0.922, 1.315, -9.9, 3.7s ID 17-14: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.283, 0.072, 0.154 60.425, 0.624, 6.304, -24.5, 2.1s ID 18-15: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.063 61.406, 0.612, 6.510, -24.9, 2.0s ID 19-16: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.089 60.426, 0.624, 6.304, -24.5, 1.6s ID 20-17: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.082 61.363, 0.612, 6.501, -24.9, 1.8s ID 21-19: * 9 8 157 P31m 12.43 3c 2b 1a 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.090 61.423, 0.612, 6.514, -25.0, 1.8s Metrics: Wr=60.3534, R2=0.6249, Chi2=6.2889, score=-24.4617, accepted=False, E=-9.2837, dE=0.0149 WP #3: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['2b', '1a'], ['3c'], ['3c']] ID 22-2: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.982, -9.593, 0.009, 0.093 3.764, 0.999, 0.024, -0.0, 2.2s [best-energy-ok] ID 23-3: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.984, -9.593, 0.009, 0.084 4.459, 0.998, 0.034, -0.3, 6.0s ID 24-7: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.074 61.369, 0.612, 6.502, -24.9, 1.9s ID 25-8: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.079 60.423, 0.624, 6.304, -24.5, 1.9s ID 26-9: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.983, -9.593, 0.009, 0.099 3.825, 0.998, 0.025, -0.0, 2.7s ID 27-13: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.739, -9.284, 0.072, 0.080 60.427, 0.624, 6.304, -24.5, 1.6s ID 28-14: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.980, -9.593, 0.009, 0.087 3.828, 0.998, 0.025, -0.0, 2.4s ID 29-15: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.981, -9.593, 0.008, 0.079 4.916, 0.998, 0.042, -0.5, 2.2s ID 30-17: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.982, -9.593, 0.009, 0.093 3.953, 0.998, 0.027, -0.1, 1.9s ID 31-18: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.741, -9.283, 0.072, 0.068 61.296, 0.613, 6.487, -24.9, 1.8s ID 32-19: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.979, -9.592, 0.009, 0.096 3.977, 0.998, 0.027, -0.1, 2.5s ID 33-20: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.740, -9.283, 0.072, 0.091 60.303, 0.626, 6.278, -24.4, 1.6s ID 34-22: * 9 8 157 P31m 12.43 2b 1a 3c 3c , vol=99.3 ų 0.982, -9.593, 0.009, 0.064 3.802, 0.999, 0.025, -0.0, 2.3s Metrics: Wr=3.7640, R2=0.9985, Chi2=0.0245, score=-0.0127, accepted=True, E=-9.5928, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.7640, R2=0.9985, Chi2=0.0245 Best structure saved to 0510/cifs/Match_BFeTa_157.cif Accepted solution: spg=157, Wr=3.7640, R2=0.9985, Chi2=0.0245, score=-0.0127, E=-9.5928, dE=0.0001, Good fit found early: spg=157, R2=0.9985, Chi2=0.0245, dE_global=0.0001. Stopping search after pair 2/14 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 36.2s 2) Structure inference: 5m 24.6s Total: 8m 00.8s Best solution: spg=157, Wr=3.7640, R2=0.9985, Chi2=0.0245, score=-0.0127, E=-9.5928, dE=0.0001, Return best result in spg=157. Best inferred-SG score observed: -0.0127