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Ir4KO8_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIr4KO8
Crystal Systemtetragonal
Input SG87
Solved SG82
R20.9982
Chi20.027
Rwp/Wr4.2407
Statusaccepted
Valid Structures17
Candidates91
Total Time22m 03.3s
Search Details
Phase 1 SGs146
Phase 2 Pairs69
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
18 1 56 654.3 0.0002 200 4 0.068 14.273 3.213 14.265 19 1 36 654.3 0.0002 212 4 0.070 14.273 3.213 14.265 20 1 36 654.3 0.0002 212 4 0.070 14.265 14.273 3.213 21 1 36 654.3 0.0002 289 4 0.081 3.213 14.273 14.265 22 2 62 654.3 0.0002 418 4 0.098 3.213 14.273 14.265 23 2 62 654.3 0.0002 418 4 0.098 14.265 14.273 3.213 24 1 139 981.3 0.0003 86 8 0.099 10.090 9.639 25 2 62 654.3 0.0002 528 4 0.110 14.273 3.213 14.265 26 1 142 1308.4 0.0003 88 12 0.139 14.269 6.426 27 1 85 654.2 0.0003 168 22 0.180 10.090 6.426 28 1 65 270.8 0.0707 29 5 0.211 14.250 2.663 7.138 29 1 38 270.8 0.0707 51 5 0.280 7.138 14.250 2.663 30 1 65 270.8 0.0707 65 5 0.316 2.663 14.250 7.138 31 1 63 545.4 0.0185 82 6 0.318 14.276 2.662 14.351 32 1 85 654.7 0.0018 192 20 0.368 14.276 3.212 33 1 55 270.8 0.0707 96 5 0.384 14.250 2.663 7.138 34 1 55 270.8 0.0707 96 5 0.384 2.663 14.250 7.138 35 1 63 545.4 0.0182 130 7 0.426 2.662 14.276 14.351 36 1 38 270.8 0.0707 147 5 0.476 7.138 2.663 14.250 37 1 74 545.4 0.0455 66 9 0.489 14.276 14.351 2.662 38 1 36 545.4 0.0185 202 6 0.499 14.276 2.662 14.351 39 1 56 545.4 0.0135 194 9 0.516 2.662 14.276 14.351 40 1 56 545.4 0.0135 194 9 0.516 14.276 2.662 14.351 41 1 139 828.2 0.0399 82 6 0.534 10.093 8.130 42 1 74 545.4 0.0455 102 9 0.609 2.662 14.351 14.276 43 1 74 545.4 0.0455 102 9 0.609 14.351 2.662 14.276 44 1 36 545.4 0.0182 286 7 0.632 2.662 14.276 14.351 45 1 85 542.1 0.0156 184 15 0.671 14.269 2.663 46 1 74 729.9 0.0550 84 9 0.689 7.162 10.090 10.100 47 1 74 729.9 0.0550 84 9 0.689 10.090 7.162 10.100 48 1 127 1085.3 0.0075 288 14 0.859 20.190 2.662 49 1 55 382.1 0.0745 198 9 0.865 28.481 5.126 2.617 50 1 55 382.1 0.0745 198 9 0.865 5.126 28.481 2.617 51 1 85 552.0 0.0247 160 21 0.891 10.091 5.420 52 2 62 545.4 0.0141 400 13 0.892 2.662 14.351 14.276 53 2 62 545.4 0.0116 520 15 1.006 14.351 2.662 14.276 54 2 62 542.1 0.0230 400 12 1.043 14.262 14.276 2.663 55 1 74 680.0 0.0769 158 12 1.189 4.646 5.125 28.553 56 1 74 680.0 0.0769 158 12 1.189 5.125 4.646 28.553 57 1 56 658.7 0.0437 218 16 1.255 3.232 10.090 20.200 58 1 56 658.7 0.0437 218 16 1.255 10.090 3.232 20.200 59 1 85 734.5 0.0412 176 19 1.261 10.144 7.138 60 2 62 542.4 0.0254 398 21 1.408 14.276 7.135 5.325 61 2 62 680.0 0.0128 616 19 1.422 4.646 5.125 28.553 62 1 127 935.8 0.0342 176 24 1.476 10.095 9.183 63 2 62 658.7 0.0291 494 18 1.696 20.200 10.090 3.232 64 2 62 658.7 0.0305 564 22 2.033 20.200 3.232 10.090 65 2 62 559.2 0.0374 510 25 2.055 7.629 3.624 20.222 66 2 62 658.7 0.0315 564 22 2.059 10.090 3.232 20.200 67 2 62 729.9 0.0403 386 24 2.063 7.162 10.090 10.100 68 2 62 729.9 0.0403 416 24 2.142 10.090 7.162 10.100 69 2 62 552.4 0.0485 556 22 2.225 20.200 2.710 10.090 [Pair 1/69] vol=327.2 ų, spg=71, dims= 10.090 10.091 3.213: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['4i', '4i'], ['2a'], ['4j', '4j', '4j', '4j']] [Pair 2/69] vol=327.1 ų, spg=119, dims= 10.090 3.213: 1 WP choices. WP #1: spg=119, count=1, dof=6, n_wps=4, wyckoff=[['8i'], ['2b'], ['8i', '8i']] [Pair 3/69] vol=327.2 ų, spg=71, dims= 3.213 10.090 10.091: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['4i', '4i'], ['2a'], ['4j', '4j', '4j', '4j']] [Pair 4/69] vol=327.2 ų, spg=71, dims= 10.090 3.213 10.091: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['4i', '4i'], ['2a'], ['4j', '4j', '4j', '4j']] [Pair 5/69] vol=327.1 ų, spg=82, dims= 10.090 3.213: 1 WP choices. WP #1: spg=82, count=1, dof=9, n_wps=4, wyckoff=[['8g'], ['2b'], ['8g', '8g']] ID 1-3: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.696, -6.176, 0.026, 0.084 ID 2-4: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.569, -6.035, 0.005, 0.080 ID 3-8: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.666, -6.247, 0.042, 0.087 ID 4-9: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.624, -6.340, 0.007, 0.040 ID 5-14: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.986, -6.687, 0.032, 0.086 4.411, 0.998, 0.029, -0.3, 8.6s [best-energy-ok] ID 6-17: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.616, -5.964, 0.060, 0.088 ID 7-19: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.985, -6.688, 0.030, 0.063 24.596, 0.938, 0.907, -8.6, 2.1s ID 8-20: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.985, -6.686, 0.031, 0.195 4.241, 0.998, 0.027, -0.2, 3.8s [best-energy-ok] ID 9-23: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.682, -5.789, 0.050, 0.173 ID 10-30: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.669, -6.248, 0.031, 0.071 ID 11-38: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.592, -5.741, 0.084, 0.050 ID 12-43: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.597, -6.384, 0.011, 0.076 ID 13-45: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.955, -6.108, 0.105, 0.073 6.196, 0.996, 0.058, -1.0, 3.8s ID 14-51: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.619, -6.394, 0.013, 0.085 ID 15-60: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.668, -6.248, 0.029, 0.073 ID 16-67: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.574, -6.146, 0.089, 0.083 ID 17-69: * 26 11 82 I-4 9.50 8g 2b 8g 8g , vol=327.1 ų 0.985, -6.687, 0.032, 0.085 13.467, 0.981, 0.272, -4.0, 2.6s Metrics: Wr=4.2407, R2=0.9982, Chi2=0.0270, score=-0.2045, accepted=True, E=-6.6856, dE=0.0021 Early stop: excellent solution found. Final refinement results: Wr=4.2407, R2=0.9982, Chi2=0.0270 Best structure saved to 0510/cifs/Match_Ir4KO8_82.cif Accepted solution: spg=82, Wr=4.2407, R2=0.9982, Chi2=0.0270, score=-0.2045, E=-6.6856, dE=0.0021, Good fit found early: spg=82, R2=0.9982, Chi2=0.0270, dE_global=0.0021. Stopping search after pair 5/69 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 25.3s 2) Structure inference: 10m 38.0s Total: 22m 03.3s Best solution: spg=82, Wr=4.2407, R2=0.9982, Chi2=0.0270, score=-0.2045, E=-6.6856, dE=0.0021, Return best result in spg=82. Best inferred-SG score observed: -0.2045