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Ba3Bi4KO12_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa3Bi4KO12
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9986
Chi20.0136
Rwp/Wr3.7099
Statusaccepted
Valid Structures19
Candidates188
Total Time28m 29.4s
Search Details
Phase 1 SGs125
Phase 2 Pairs110
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
66 2 47 398.3 0.0526 182 14 0.470 6.251 3.637 17.516 67 2 25 507.0 0.0068 396 28 0.479 6.251 26.274 3.087 68 1 47 724.8 0.0218 145 21 0.482 17.516 6.691 6.184 69 1 47 724.8 0.0218 145 21 0.482 6.691 17.516 6.184 70 1 47 724.8 0.0218 145 21 0.482 6.691 6.184 17.516 71 1 47 724.8 0.0218 145 21 0.482 6.184 6.691 17.516 72 1 47 724.8 0.0218 145 21 0.482 17.516 6.184 6.691 73 1 47 724.8 0.0218 145 21 0.482 6.184 17.516 6.691 74 2 47 398.3 0.0526 194 14 0.486 3.637 6.251 17.516 75 1 38 724.8 0.0218 152 21 0.493 6.184 17.516 6.691 76 2 25 361.2 0.0091 456 29 0.497 6.598 3.125 17.516 77 2 65 724.8 0.0218 161 21 0.508 6.691 17.516 6.184 78 2 25 507.0 0.0068 462 28 0.517 3.087 26.274 6.251 79 2 25 505.6 0.0102 508 20 0.542 2.197 24.549 9.375 80 1 38 724.8 0.0218 218 21 0.591 6.184 6.691 17.516 81 1 71 837.7 0.0848 60 24 0.612 6.598 17.516 7.248 82 1 71 837.7 0.0848 60 24 0.612 6.598 7.248 17.516 83 1 71 837.7 0.0848 60 24 0.612 17.516 6.598 7.248 84 1 71 837.7 0.0848 60 24 0.612 17.516 7.248 6.598 85 1 71 837.7 0.0848 60 24 0.612 7.248 6.598 17.516 86 1 71 837.7 0.0848 60 24 0.612 7.248 17.516 6.598 87 2 25 507.0 0.0068 672 28 0.624 6.251 3.087 26.274 88 2 25 505.6 0.0102 688 20 0.631 2.197 9.375 24.549 89 2 47 364.2 0.0376 272 25 0.633 4.459 3.109 26.274 90 2 47 364.2 0.0376 276 25 0.637 3.109 4.459 26.274 91 1 14 549.6 0.0318 240 22 0.642 8.938 19.835 3.164 78.470 92 6 12 551.5 0.0127 886 12 0.644 20.316 8.792 3.581 59.560 93 2 25 398.3 0.0526 354 14 0.656 3.637 17.516 6.251 94 2 47 512.2 0.0623 144 26 0.681 4.459 26.274 4.372 95 6 12 642.6 0.0140 865 11 0.685 19.932 9.750 3.307 89.200 96 2 25 364.2 0.0376 392 25 0.759 4.459 26.274 3.109 97 2 25 398.3 0.0526 486 14 0.769 3.637 6.251 17.516 98 2 25 364.2 0.0376 414 25 0.780 3.109 26.274 4.459 99 6 12 623.4 0.0359 655 11 0.857 9.850 19.138 3.307 89.600 100 2 47 512.2 0.0623 276 26 0.943 4.459 4.372 26.274 101 1 47 837.7 0.0848 150 24 0.968 6.598 17.516 7.248 102 1 47 837.7 0.0848 150 24 0.968 6.598 7.248 17.516 103 1 47 837.7 0.0848 150 24 0.968 17.516 6.598 7.248 104 1 47 837.7 0.0848 150 24 0.968 17.516 7.248 6.598 105 1 47 837.7 0.0848 150 24 0.968 7.248 6.598 17.516 106 1 47 837.7 0.0848 150 24 0.968 7.248 17.516 6.598 107 2 25 364.2 0.0376 678 25 0.999 3.109 4.459 26.274 108 2 25 512.2 0.0623 416 26 1.157 4.459 26.274 4.372 109 6 12 550.0 0.1159 742 12 1.425 15.609 10.581 3.331 88.740 110 2 25 512.2 0.0623 680 26 1.480 4.459 4.372 26.274 [Pair 1/110] vol=337.7 ų, spg=47, dims= 8.750 6.175 6.251: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2r', '1c'], ['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2s', '1h'], ['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b']] [Pair 2/110] vol=337.7 ų, spg=47, dims= 6.175 8.750 6.251: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2r', '1c'], ['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2s', '1h'], ['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b']] [Pair 3/110] vol=337.7 ų, spg=47, dims= 6.175 6.251 8.750: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2r', '1c'], ['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b']] ID 1-3: * 20 10 47 Pmmm 7.27 2r 1c 2s 1h 1f 1a 4u 4u 2t 1d 1b , vol=337.7 ų 0.963, -4.412, 0.117, 0.063 16.647, 0.972, 0.274, -5.3, 16.1s [best-energy-ok] ID 2-5: * 20 10 47 Pmmm 7.27 2r 1c 2s 1h 1f 1a 4u 4u 2t 1d 1b , vol=337.7 ų 0.948, -4.562, 0.107, 0.082 12.254, 0.985, 0.149, -3.5, 6.0s [best-energy-ok] ID 3-20: * 20 10 47 Pmmm 7.27 2r 1c 2s 1h 1f 1a 4u 4u 2t 1d 1b , vol=337.7 ų 0.948, -4.562, 0.107, 0.043 14.933, 0.977, 0.221, -4.6, 4.9s ID 4-22: * 20 10 47 Pmmm 7.27 2r 1c 2s 1h 1f 1a 4u 4u 2t 1d 1b , vol=337.7 ų 0.948, -4.556, 0.131, 0.084 16.996, 0.970, 0.286, -5.4, 4.1s ID 5-31: * 20 10 47 Pmmm 7.27 2r 1c 2s 1h 1f 1a 4u 4u 2t 1d 1b , vol=337.7 ų 0.948, -4.562, 0.107, 0.079 14.768, 0.978, 0.216, -4.5, 5.8s Metrics: Wr=12.2544, R2=0.9846, Chi2=0.1486, score=-3.4545, accepted=False, E=-4.5618, dE=0.0000 Final refinement results: Wr=12.2544, R2=0.9846, Chi2=0.1486 Best structure saved to 0510/cifs/Match_Ba3Bi4KO12_47.cif WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2s', '1h'], ['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b']] ID 6-3: * 20 10 47 Pmmm 7.27 2s 1h 2r 1c 1a 1f 4u 4u 2t 1d 1b , vol=337.7 ų 0.945, -4.451, 0.128, 0.091 20.009, 0.959, 0.396, -6.6, 12.8s ID 7-20: * 20 10 47 Pmmm 7.27 2s 1h 2r 1c 1a 1f 4u 4u 2t 1d 1b , vol=337.7 ų 0.945, -4.451, 0.128, 0.072 23.042, 0.946, 0.526, -7.9, 11.1s [Pair 4/110] vol=337.7 ų, spg=25, dims= 6.175 8.750 6.251: 2 WP choices. WP #1: spg=25, count=1, dof=20, n_wps=12, wyckoff=[['2h', '1d'], ['2g', '2g'], ['1c'], ['2h', '2h', '2h', '2h', '2g', '1b', '1a']] ID 8-22: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.688, -4.428, 0.100, 0.089 ID 9-29: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.593, -4.462, 0.110, 0.096 ID 10-46: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.531, -4.318, 0.155, 0.082 ID 11-63: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.521, -4.201, 0.141, 0.081 ID 12-111: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.609, -4.323, 0.137, 0.088 ID 13-116: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.702, -4.238, 0.133, 0.094 74.441, 0.433, 5.485, -30.2, 13.9s ID 14-124: * 20 23 25 Pmm2 7.27 2h 1d 2g 2g 1c 2h 2h 2h 2h 2g 1b 1a , vol=337.7 ų 0.582, -4.352, 0.145, 0.090 WP #2: spg=25, count=1, dof=18, n_wps=12, wyckoff=[['1c', '1b', '1a'], ['2h', '2g'], ['1d'], ['4i', '4i', '1d', '1c', '1b', '1a']] ID 15-24: * 20 21 25 Pmm2 7.27 1c 1b 1a 2h 2g 1d 4i 4i 1d 1c 1b 1a , vol=337.7 ų 0.577, -5.488, 0.001, 0.090 ID 16-46: * 20 21 25 Pmm2 7.27 1c 1b 1a 2h 2g 1d 4i 4i 1d 1c 1b 1a , vol=337.7 ų 0.993, -5.750, 0.007, 0.078 3.714, 0.999, 0.014, 0.0, 4.4s [best-energy-ok] ID 17-50: * 20 21 25 Pmm2 7.27 1c 1b 1a 2h 2g 1d 4i 4i 1d 1c 1b 1a , vol=337.7 ų 0.616, -5.507, 0.020, 0.059 ID 18-83: * 20 21 25 Pmm2 7.27 1c 1b 1a 2h 2g 1d 4i 4i 1d 1c 1b 1a , vol=337.7 ų 0.625, -5.504, 0.021, 0.094 ID 19-101: * 20 21 25 Pmm2 7.27 1c 1b 1a 2h 2g 1d 4i 4i 1d 1c 1b 1a , vol=337.7 ų 0.994, -5.750, 0.007, 0.096 3.710, 0.999, 0.014, 0.0, 4.3s [best-energy-ok] Metrics: Wr=3.7099, R2=0.9986, Chi2=0.0136, score=0.0112, accepted=True, E=-5.7504, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7099, R2=0.9986, Chi2=0.0136 Best structure saved to 0510/cifs/Match_Ba3Bi4KO12_25.cif Accepted solution: spg=25, Wr=3.7099, R2=0.9986, Chi2=0.0136, score=0.0112, E=-5.7504, dE=0.0000, Good fit found early: spg=25, R2=0.9986, Chi2=0.0136, dE_global=0.0000. Stopping search after pair 4/110 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 20.8s 2) Structure inference: 21m 08.6s Total: 28m 29.4s Best solution: spg=25, Wr=3.7099, R2=0.9986, Chi2=0.0136, score=0.0112, E=-5.7504, dE=0.0000, Return best result in spg=25. Best inferred-SG score observed: 0.0112