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Ba4Bi3KO_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa4Bi3KO
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9979
Chi20.0209
Rwp/Wr4.4936
Statusaccepted
Valid Structures17
Candidates78
Total Time15m 25.8s
Search Details
Phase 1 SGs108
Phase 2 Pairs20
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 70/108: spg=29 | Found 9 cell(s): vol=1132.8–1440.6 ų Phase 1 — rank 71/108: spg=56 | Found 3 cell(s): vol=1421.9–1423.6 ų Phase 1 — rank 72/108: spg=60 | Found 2 cell(s): vol=1421.9–1423.6 ų Phase 1 — rank 73/108: spg=54 | Found 2 cell(s): vol=1423.6 ų Phase 1 — rank 74/108: spg=17 | Found 27 cell(s): vol=1132.8–1465.3 ų Phase 1 — rank 75/108: spg=18 | Found 22 cell(s): vol=1132.8–1465.3 ų Phase 1 — rank 76/108: spg=19 | Found 6 cell(s): vol=1175.1–1444.8 ų Phase 1 — rank 77/108: spg=51 | Found 26 cell(s): vol=1132.8–1469.4 ų Phase 1 — rank 78/108: spg=28 | Found 26 cell(s): vol=1132.8–1469.4 ų Phase 1 — rank 79/108: spg=26 | Found 19 cell(s): vol=1132.8–1469.4 ų Phase 1 — rank 80/108: spg=49 | Found 13 cell(s): vol=1144.3–1432.8 ų Phase 1 — rank 81/108: spg=27 | Found 7 cell(s): vol=1144.3–1432.8 ų Phase 1 — rank 82/108: spg=47 | Found 63 cell(s): vol=1132.8–1465.3 ų Phase 1 — rank 83/108: spg=25 | Found 32 cell(s): vol=1132.8–1465.3 ų Phase 1 — rank 84/108: spg=16 | Found 11 cell(s): vol=1132.8–1465.3 ų Phase 1 — rank 85/108: spg=58 | Found 5 cell(s): vol=1321.3–1421.9 ų Phase 1 — rank 86/108: spg=34 | Found 5 cell(s): vol=1321.3–1421.9 ų Phase 1 — rank 87/108: spg=48 | Found 3 cell(s): vol=1421.9 ų Phase 1 — rank 88/108: spg=52 | Found 3 cell(s): vol=1421.9–1423.6 ų Phase 1 — rank 89/108: spg=71 | Found 3 cell(s): vol=1421.9 ų Phase 1 — rank 90/108: spg=44 | Found 3 cell(s): vol=1421.9 ų Phase 1 — rank 91/108: spg=24 | Found 1 cell(s): vol=1421.9 ų Phase 1 — rank 92/108: spg=23 | Found 1 cell(s): vol=1421.9 ų Phase 1 — rank 93/108: spg=74 | Found 2 cell(s): vol=1421.9 ų Phase 1 — rank 94/108: spg=50 | Found 1 cell(s): vol=1421.9 ų Phase 1 — rank 95/108: spg=46 | Found 2 cell(s): vol=1421.9 ų Phase 1 — rank 96/108: spg=72 | Found 1 cell(s): vol=1421.9 ų Phase 1 — rank 97/108: spg=45 | Found 1 cell(s): vol=1421.9 ų Phase 1 — rank 98/108: spg=14 | Found 4 cell(s): vol=1034.3–1317.9 ų Phase 1 — rank 99/108: spg=12 | Found 2 cell(s): vol=1072.2–1424.1 ų Phase 1 — rank 100/108: spg=8 | Found 2 cell(s): vol=1072.2–1424.1 ų Phase 1 — rank 101/108: spg=5 | Found 2 cell(s): vol=1072.2–1424.1 ų Phase 1 — rank 102/108: spg=13 | Found 8 cell(s): vol=750.9–1317.9 ų Phase 1 — rank 103/108: spg=7 | Found 8 cell(s): vol=750.9–1317.9 ų Phase 1 — rank 104/108: spg=10 | Found 6 cell(s): vol=750.9–1317.9 ų Phase 1 — rank 105/108: spg=6 | Found 6 cell(s): vol=750.9–1317.9 ų Phase 1 — rank 106/108: spg=3 | Found 6 cell(s): vol=750.9–1317.9 ų Phase 1 — rank 107/108: spg=11 | Found 3 cell(s): vol=1034.3–1317.9 ų Phase 1 — rank 108/108: spg=4 | Found 3 cell(s): vol=1034.3–1317.9 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 108 seed SPG candidates. Volume range: 1317.9–1440.6 ų | Total candidates: 78 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 2 140 1420.3 0.0007 70 9 0.039 9.128 17.045 2 2 74 1421.9 0.0005 142 16 0.064 17.040 9.131 9.138 3 2 74 1421.9 0.0005 158 16 0.068 9.131 17.040 9.138 4 2 60 1421.9 0.0005 246 16 0.085 9.131 9.138 17.040 5 2 52 1421.9 0.0005 264 16 0.088 9.131 17.040 9.138 6 2 52 1421.9 0.0005 280 16 0.090 17.040 9.131 9.138 7 5 57 1421.9 0.0005 738 16 0.147 9.131 9.138 17.040 8 6 62 1421.9 0.0005 926 16 0.164 9.131 17.040 9.138 9 6 62 1421.9 0.0005 1182 16 0.185 17.040 9.131 9.138 10 2 60 1423.6 0.0114 266 14 0.280 6.464 8.518 25.859 11 2 14 1317.9 0.0111 688 7 0.312 6.525 28.355 9.026 52.110 12 2 52 1423.6 0.0114 316 16 0.324 25.859 6.464 8.518 13 5 57 1423.6 0.0106 673 14 0.431 6.464 8.518 25.859 14 5 57 1440.6 0.0082 858 16 0.471 16.936 6.580 12.927 15 5 57 1423.6 0.0095 1013 15 0.523 6.464 25.859 8.518 16 5 57 1423.6 0.0090 1067 19 0.588 8.518 25.859 6.464 17 6 62 1423.6 0.0096 1382 16 0.633 25.859 8.518 6.464 18 6 62 1423.6 0.0104 1446 19 0.726 25.859 6.464 8.518 19 5 57 1326.0 0.0160 1205 20 0.779 22.204 13.267 4.501 20 6 62 1321.3 0.0140 1510 21 0.844 13.185 4.504 22.247 [Pair 1/20] vol=1420.3 ų, spg=140, dims= 9.128 17.045: 2 WP choices. WP #1: spg=140, count=9, dof=3, n_wps=5, wyckoff=[['16l'], ['8h', '4a'], ['4c'], ['4b']] ID 1-1: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.990, -4.043, 0.001, 0.117 4.494, 0.998, 0.021, -0.3, 10.4s [best-energy-ok] ID 2-5: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.988, -4.043, 0.000, 0.070 4.509, 0.998, 0.021, -0.3, 5.5s ID 3-6: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.990, -4.041, 0.000, 0.211 4.510, 0.998, 0.021, -0.3, 4.7s ID 4-8: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.989, -4.039, 0.000, 0.235 4.512, 0.998, 0.021, -0.3, 4.7s ID 5-9: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.990, -4.044, 0.000, 0.027 4.509, 0.998, 0.021, -0.3, 4.9s ID 6-10: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.570, -3.650, 0.025, 0.067 ID 7-13: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.988, -4.042, 0.000, 0.084 4.509, 0.998, 0.021, -0.3, 5.7s ID 8-15: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.989, -4.043, 0.000, 0.071 5.738, 0.997, 0.034, -0.8, 4.9s ID 9-19: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.982, -4.031, 0.001, 0.326 4.511, 0.998, 0.021, -0.3, 4.0s ID 10-22: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.989, -4.043, 0.001, 0.088 5.744, 0.997, 0.034, -0.8, 4.3s ID 11-23: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.989, -4.043, 0.000, 0.047 4.528, 0.998, 0.021, -0.3, 5.8s ID 12-27: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.571, -3.650, 0.025, 0.054 ID 13-28: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.990, -4.043, 0.001, 0.065 4.502, 0.998, 0.021, -0.3, 5.0s ID 14-29: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.570, -3.650, 0.026, 0.060 ID 15-31: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.571, -3.650, 0.026, 0.031 ID 16-33: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.986, -4.038, 0.001, 0.224 4.509, 0.998, 0.021, -0.3, 4.8s ID 17-35: * 36 5 140 I4/mcm 5.76 16l 8h 4a 4c 4b , vol=1420.3 ų 0.989, -4.043, 0.000, 0.086 5.744, 0.997, 0.034, -0.8, 4.6s Metrics: Wr=4.4936, R2=0.9979, Chi2=0.0209, score=-0.3048, accepted=True, E=-4.0430, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=4.4936, R2=0.9979, Chi2=0.0209 Best structure saved to 0510/cifs/Match_Ba4Bi3KO_140.cif Accepted solution: spg=140, Wr=4.4936, R2=0.9979, Chi2=0.0209, score=-0.3048, E=-4.0430, dE=0.0007, Good fit found early: spg=140, R2=0.9979, Chi2=0.0209, dE_global=0.0007. Stopping search after pair 1/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 58.5s 2) Structure inference: 4m 27.3s Total: 15m 25.8s Best solution: spg=140, Wr=4.4936, R2=0.9979, Chi2=0.0209, score=-0.3048, E=-4.0430, dE=0.0007, Return best result in spg=140. Best inferred-SG score observed: -0.3048