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BiF4_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiF4
Crystal Systemtetragonal
Input SG139
Solved SG125
R20.9991
Chi20.0196
Rwp/Wr3.0301
Statusaccepted
Valid Structures10
Candidates46
Total Time4m 09.2s
Search Details
Phase 1 SGs113
Phase 2 Pairs39
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 92/113: spg=91 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 93/113: spg=78 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 94/113: spg=76 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 95/113: spg=86 | Found 6 cell(s): vol=318.3–905.5 ų Phase 1 — rank 96/113: spg=137 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 97/113: spg=142 | Found 1 cell(s): vol=1273.1 ų Phase 1 — rank 98/113: spg=124 | Found 3 cell(s): vol=159.1–637.3 ų Phase 1 — rank 99/113: spg=103 | Found 3 cell(s): vol=159.1–637.3 ų Phase 1 — rank 100/113: spg=94 | Found 6 cell(s): vol=318.3–905.5 ų Phase 1 — rank 101/113: spg=114 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 102/113: spg=113 | Found 5 cell(s): vol=318.3–905.5 ų Phase 1 — rank 103/113: spg=136 | Found 3 cell(s): vol=318.3–637.3 ų Phase 1 — rank 104/113: spg=134 | Found 3 cell(s): vol=318.3–637.3 ų Phase 1 — rank 105/113: spg=118 | Found 3 cell(s): vol=318.3–637.3 ų Phase 1 — rank 106/113: spg=102 | Found 3 cell(s): vol=318.3–637.3 ų Phase 1 — rank 107/113: spg=138 | Found 2 cell(s): vol=318.3–637.3 ų Phase 1 — rank 108/113: spg=130 | Found 2 cell(s): vol=318.3–637.3 ų Phase 1 — rank 109/113: spg=128 | Found 2 cell(s): vol=318.3–637.3 ų Phase 1 — rank 110/113: spg=126 | Found 2 cell(s): vol=318.3–637.3 ų Phase 1 — rank 111/113: spg=104 | Found 2 cell(s): vol=318.3–637.3 ų Phase 1 — rank 112/113: spg=96 | Found 3 cell(s): vol=483.5–905.5 ų Phase 1 — rank 113/113: spg=92 | Found 3 cell(s): vol=483.5–905.5 ų Phase 2: ranked 39 (cell, SPG) pair(s) from 113 seed SPG candidates. Volume range: 79.5–1499.9 ų | Total candidates: 46 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 1 125 159.1 0.0003 10 0 0.013 5.410 5.435 2 4 123 79.5 0.0003 23 0 0.014 3.825 5.435 3 2 129 159.1 0.0003 35 0 0.024 5.410 5.435 4 1 139 318.1 0.0003 15 8 0.066 5.410 10.870 5 1 140 318.1 0.0003 15 8 0.066 5.410 10.870 6 1 124 159.1 0.0019 6 13 0.077 3.825 10.876 7 1 131 318.3 0.0019 25 19 0.266 5.410 10.876 8 1 136 318.3 0.0019 25 19 0.266 5.410 10.876 9 1 123 318.3 0.0019 30 16 0.268 7.650 5.438 10 1 84 318.3 0.0019 40 19 0.336 5.410 10.876 11 2 127 318.3 0.0019 66 16 0.398 7.650 5.438 12 1 123 318.3 0.0019 60 19 0.411 5.410 10.876 13 2 127 318.3 0.0019 60 19 0.411 5.410 10.876 14 1 123 398.1 0.0027 30 23 0.413 8.558 5.435 15 1 131 318.3 0.0071 26 16 0.426 7.650 5.438 16 1 123 239.0 0.0049 96 9 0.469 3.827 16.314 17 1 84 318.3 0.0049 47 16 0.495 7.650 5.438 18 2 127 398.1 0.0027 74 15 0.529 8.558 5.435 19 1 141 1273.1 0.0019 119 12 0.934 7.650 21.752 20 1 88 1273.1 0.0019 175 12 1.133 7.650 21.752 21 1 119 1273.1 0.0019 190 14 1.268 10.819 10.876 22 1 141 1362.7 0.0049 95 13 1.315 15.310 5.814 23 1 119 1273.1 0.0019 259 12 1.378 7.650 21.752 24 1 84 637.3 0.0047 124 28 1.462 7.655 10.876 25 1 88 1273.1 0.0049 150 11 1.487 10.819 10.876 26 1 84 637.2 0.0064 140 25 1.663 10.825 5.438 27 1 88 1362.7 0.0049 175 13 1.784 15.310 5.814 28 1 119 1362.7 0.0049 195 13 1.884 15.310 5.814 29 1 141 1442.2 0.0271 98 8 2.190 10.826 12.306 30 1 84 793.0 0.0203 164 12 2.249 5.438 26.814 31 1 84 483.5 0.0465 136 23 3.028 10.874 4.089 32 1 88 1442.2 0.0234 160 13 3.293 10.826 12.306 33 1 194 1282.4 0.0128 166 26 3.452 10.870 12.532 34 1 119 1442.2 0.0234 208 13 3.754 10.826 12.306 35 1 194 1208.0 0.0246 145 29 4.279 15.293 5.964 36 1 194 1479.8 0.0197 224 28 5.299 8.863 21.752 37 1 194 1199.2 0.0582 150 22 5.362 18.778 3.927 38 1 194 1436.2 0.0496 164 30 6.683 12.552 10.525 39 1 194 1499.9 0.0733 158 26 7.312 18.834 4.882 [Pair 1/39] vol=159.1 ų, spg=125, dims= 5.410 5.435: 1 WP choices. WP #1: spg=125, count=1, dof=2, n_wps=2, wyckoff=[['2a'], ['8m']] ID 1-2: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.988, -4.230, 0.003, 0.013 3.040, 0.999, 0.020, 0.3, 10.0s [best-energy-ok] ID 2-3: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.983, -4.244, 0.012, 0.135 3.063, 0.999, 0.020, 0.3, 1.9s ID 3-4: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.984, -4.247, 0.015, 0.044 3.063, 0.999, 0.020, 0.3, 1.9s ID 4-5: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.984, -4.247, 0.013, 0.058 3.096, 0.999, 0.020, 0.3, 1.6s ID 5-6: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.988, -4.230, 0.004, 0.039 3.030, 0.999, 0.020, 0.3, 1.5s [best-energy-ok] ID 6-8: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.985, -4.247, 0.012, 0.038 3.076, 0.999, 0.020, 0.3, 1.8s ID 7-9: * 10 4 125 P4/nbm 5.95 2a 8m , vol=159.1 ų 0.984, -4.247, 0.013, 0.058 3.096, 0.999, 0.020, 0.3, 1.8s Metrics: Wr=3.0301, R2=0.9991, Chi2=0.0196, score=0.2826, accepted=True, E=-4.2304, dE=0.0170 Final refinement results: Wr=3.0301, R2=0.9991, Chi2=0.0196 Best structure saved to 0510/cifs/Match_BiF4_125.cif Accepted solution: spg=125, Wr=3.0301, R2=0.9991, Chi2=0.0196, score=0.2826, E=-4.2304, dE=0.0170, Good fit found for spg=125, but skipping early stop because only 7 structures have been explored [Pair 2/39] vol=79.5 ų, spg=123, dims= 3.825 5.435: 4 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=3, wyckoff=[['1d'], ['2h', '2h']] WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['2h', '1b', '1a']] ID 8-3: * 5 3 123 P4/mmm 5.95 1d 2h 1b 1a , vol=79.5 ų 0.904, -2.998, 0.115, 0.032 23.978, 0.941, 1.227, -8.4, 2.4s ID 9-4: * 5 3 123 P4/mmm 5.95 1d 2h 1b 1a , vol=79.5 ų 0.904, -2.998, 0.115, 0.032 23.978, 0.941, 1.227, -8.4, 2.3s ID 10-6: * 5 3 123 P4/mmm 5.95 1d 2h 1b 1a , vol=79.5 ų 0.904, -2.998, 0.115, 0.098 24.643, 0.938, 1.296, -8.7, 2.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 47.4s 2) Structure inference: 1m 21.8s Total: 4m 09.2s Best solution: spg=125, Wr=3.0301, R2=0.9991, Chi2=0.0196, score=0.2826, E=-4.2304, dE=0.0170, Return best result in spg=125. Best inferred-SG score observed: 0.2826