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B4Fe4Nd_86
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Fe4Nd
Crystal Systemtetragonal
Input SG86
Solved SG86
R20.9987
Chi20.0209
Rwp/Wr3.5723
Statusaccepted
Valid Structures25
Candidates73
Total Time21m 24.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs32
Refined Structures21
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 143/160: spg=18 | Found 121 cell(s): vol=189.7–1492.2 ų Phase 1 — rank 144/160: spg=19 | Found 39 cell(s): vol=189.7–1478.0 ų Phase 1 — rank 145/160: spg=51 | Found 128 cell(s): vol=189.7–1492.2 ų Phase 1 — rank 146/160: spg=28 | Found 128 cell(s): vol=189.7–1492.2 ų Phase 1 — rank 147/160: spg=26 | Found 101 cell(s): vol=189.7–1492.2 ų Phase 1 — rank 148/160: spg=48 | Found 138 cell(s): vol=758.7–1478.0 ų Phase 1 — rank 149/160: spg=60 | Found 77 cell(s): vol=379.5–1473.0 ų Phase 1 — rank 150/160: spg=71 | Found 99 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 151/160: spg=44 | Found 99 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 152/160: spg=24 | Found 17 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 153/160: spg=23 | Found 17 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 154/160: spg=74 | Found 55 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 155/160: spg=46 | Found 55 cell(s): vol=758.9–1478.0 ų Phase 1 — rank 156/160: spg=20 | Found 18 cell(s): vol=379.5–1406.9 ų Phase 1 — rank 157/160: spg=55 | Found 84 cell(s): vol=379.5–1492.2 ų Phase 1 — rank 158/160: spg=32 | Found 84 cell(s): vol=379.5–1492.2 ų Phase 1 — rank 159/160: spg=57 | Found 77 cell(s): vol=379.5–1492.2 ų Phase 1 — rank 160/160: spg=29 | Found 77 cell(s): vol=379.5–1492.2 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 189.7–758.8 ų | Total candidates: 73 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 86 189.7 0.0002 34 10 0.019 7.057 3.809 2 2 94 189.7 0.0002 54 10 0.024 7.057 3.809 3 1 83 189.7 0.0002 56 10 0.025 7.057 3.809 4 1 31 189.7 0.0001 84 13 0.031 7.057 7.055 3.810 5 1 31 189.7 0.0001 104 13 0.034 3.810 7.055 7.057 6 1 31 189.7 0.0001 84 17 0.035 7.055 3.810 7.057 7 1 58 379.5 0.0001 102 12 0.045 9.979 3.810 9.981 8 1 58 379.5 0.0001 102 12 0.045 3.810 9.979 9.981 9 1 36 379.5 0.0001 102 12 0.045 9.981 9.979 3.810 10 1 55 379.5 0.0001 105 12 0.045 9.979 3.810 9.981 11 1 55 379.5 0.0001 105 12 0.045 3.810 9.979 9.981 12 1 142 758.8 0.0002 50 10 0.047 9.980 7.619 13 2 63 379.5 0.0001 132 12 0.051 9.981 9.979 3.810 14 1 55 379.5 0.0001 147 12 0.054 9.981 9.979 3.810 15 1 92 379.4 0.0001 91 21 0.062 7.057 7.619 16 4 52 379.5 0.0001 360 12 0.084 9.979 3.810 9.981 17 6 62 379.5 0.0001 588 12 0.107 9.979 9.981 3.810 18 6 62 379.5 0.0001 588 12 0.107 3.810 9.981 9.979 19 6 62 379.5 0.0001 756 12 0.122 9.979 3.810 9.981 20 1 58 379.6 0.0009 112 17 0.131 7.623 7.057 7.057 21 1 58 379.6 0.0009 112 17 0.131 7.057 7.623 7.057 22 1 55 379.7 0.0011 143 17 0.157 3.811 14.116 7.057 23 1 55 379.7 0.0011 143 17 0.157 14.116 3.811 7.057 24 1 58 379.7 0.0011 153 20 0.176 14.116 7.057 3.811 25 1 58 379.7 0.0011 153 20 0.176 7.057 14.116 3.811 26 1 55 379.7 0.0011 171 18 0.178 14.116 7.057 3.811 27 1 55 379.7 0.0011 171 18 0.178 7.057 14.116 3.811 28 4 52 379.6 0.0009 336 14 0.208 7.623 7.057 7.057 29 4 52 379.7 0.0011 368 15 0.239 14.116 7.057 3.811 30 6 62 379.7 0.0011 764 15 0.344 14.116 7.057 3.811 31 6 62 379.6 0.0009 644 25 0.379 7.623 7.057 7.057 32 6 62 379.7 0.0011 876 16 0.380 14.116 3.811 7.057 [Pair 1/32] vol=189.7 ų, spg=86, dims= 7.057 3.809: 1 WP choices. WP #1: spg=86, count=14, dof=6, n_wps=3, wyckoff=[['8g'], ['8g'], ['2b']] ID 1-1: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.690, 0.001, 0.084 3.573, 0.999, 0.021, 0.1, 10.6s [best-energy-ok] ID 2-2: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.058 3.572, 0.999, 0.021, 0.1, 2.9s [best-energy-ok] ID 3-3: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.985, -7.690, 0.000, 0.068 3.576, 0.999, 0.021, 0.1, 2.6s ID 4-4: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.000, 0.091 3.607, 0.999, 0.021, 0.1, 2.7s ID 5-6: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.987, -7.690, 0.003, 0.060 5.413, 0.997, 0.048, -0.7, 2.6s ID 6-7: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.054 3.604, 0.999, 0.021, 0.1, 2.9s ID 7-9: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.084 5.556, 0.997, 0.051, -0.7, 2.7s ID 8-10: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.956, -7.605, 0.008, 0.066 3.606, 0.999, 0.021, 0.1, 3.6s ID 9-11: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.987, -7.691, 0.001, 0.075 5.043, 0.997, 0.042, -0.5, 2.4s ID 10-12: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.987, -7.690, 0.003, 0.098 5.187, 0.997, 0.044, -0.6, 3.0s ID 11-13: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.956, -7.605, 0.007, 0.083 5.628, 0.997, 0.052, -0.8, 2.9s ID 12-16: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.690, 0.002, 0.079 3.577, 0.999, 0.021, 0.1, 2.6s ID 13-17: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.866, -7.217, 0.005, 0.080 3.671, 0.999, 0.022, 0.0, 4.4s ID 14-18: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.653, -6.784, 0.035, 0.083 ID 15-19: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.068 5.616, 0.997, 0.052, -0.8, 2.6s ID 16-20: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.956, -7.605, 0.007, 0.067 6.651, 0.995, 0.073, -1.2, 2.7s ID 17-21: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.639, -6.675, 0.065, 0.068 ID 18-24: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.593, -6.874, 0.193, 0.026 ID 19-26: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.690, 0.001, 0.092 3.606, 0.999, 0.021, 0.1, 2.9s ID 20-29: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.052 3.573, 0.999, 0.021, 0.1, 2.9s ID 21-30: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.000, 0.070 3.577, 0.999, 0.021, 0.1, 2.5s Refinement failed; continuing search without refined metrics. ID 22-31: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.902, -7.476, 0.072, 0.065 [refine-failed] ID 23-32: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.956, -7.605, 0.007, 0.066 29.203, 0.912, 1.400, -10.6, 9.3s ID 24-33: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.986, -7.691, 0.001, 0.087 3.605, 0.999, 0.021, 0.1, 3.0s ID 25-34: * 18 8 86 P42/n 7.19 8g 8g 2b , vol=189.7 ų 0.803, -7.127, 0.066, 0.071 59.206, 0.636, 5.753, -23.9, 13.7s Metrics: Wr=3.5723, R2=0.9987, Chi2=0.0209, score=0.0649, accepted=True, E=-7.6905, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.5723, R2=0.9987, Chi2=0.0209 Best structure saved to 0510/cifs/Match_B4Fe4Nd_86.cif Accepted solution: spg=86, Wr=3.5723, R2=0.9987, Chi2=0.0209, score=0.0649, E=-7.6905, dE=0.0002, Good fit found early: spg=86, R2=0.9987, Chi2=0.0209, dE_global=0.0002. Stopping search after pair 1/32 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 18.9s 2) Structure inference: 7m 05.9s Total: 21m 24.7s Best solution: spg=86, Wr=3.5723, R2=0.9987, Chi2=0.0209, score=0.0649, E=-7.6905, dE=0.0002, Return best result in spg=86. Best inferred-SG score observed: 0.0649