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Cs2F6KPd_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCs2F6KPd
Crystal Systemtetragonal
Input SG139
Solved SG87
R20.9984
Chi20.0187
Rwp/Wr3.9331
Statusaccepted
Valid Structures18
Candidates349
Total Time11m 40.2s
Search Details
Phase 1 SGs113
Phase 2 Pairs125
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
70 1 47 792.1 0.0095 165 29 0.777 3.410 16.157 14.376 71 1 47 792.1 0.0095 165 29 0.777 14.376 3.410 16.157 72 1 47 792.1 0.0095 165 29 0.777 14.376 16.157 3.410 73 1 47 792.1 0.0095 165 29 0.777 16.157 3.410 14.376 74 1 47 792.1 0.0095 165 29 0.777 16.157 14.376 3.410 75 7 5 347.7 0.0236 718 7 0.799 8.228 9.198 5.690 53.850 76 1 47 882.3 0.0111 175 29 0.897 3.393 17.306 15.027 77 1 47 882.3 0.0111 175 29 0.897 3.393 15.027 17.306 78 1 47 882.3 0.0111 175 29 0.897 17.306 3.393 15.027 79 1 47 882.3 0.0111 175 29 0.897 17.306 15.027 3.393 80 1 47 882.3 0.0111 175 29 0.897 15.027 3.393 17.306 81 1 47 882.3 0.0111 175 29 0.897 15.027 17.306 3.393 82 1 47 859.4 0.0109 185 29 0.907 3.436 25.994 9.623 83 1 47 859.4 0.0109 185 29 0.907 25.994 3.436 9.623 84 1 47 859.4 0.0109 185 29 0.907 3.436 9.623 25.994 85 1 47 859.4 0.0109 185 29 0.907 25.994 9.623 3.436 86 1 47 859.4 0.0109 185 29 0.907 9.623 3.436 25.994 87 1 47 859.4 0.0109 185 29 0.907 9.623 25.994 3.436 88 4 8 363.7 0.0836 525 4 0.915 7.018 9.623 7.228 48.160 89 1 58 882.3 0.0111 204 29 0.969 17.306 15.027 3.393 90 1 58 882.3 0.0111 204 29 0.969 15.027 17.306 3.393 91 4 8 363.4 0.0818 459 6 1.003 7.012 9.623 5.817 67.790 92 14 12 363.7 0.0836 684 4 1.045 7.018 9.623 7.228 48.160 93 7 5 363.7 0.0836 740 4 1.087 7.018 9.623 7.228 48.160 94 1 47 884.9 0.0399 145 19 1.117 9.188 6.672 14.434 95 1 47 884.9 0.0399 145 19 1.117 9.188 14.434 6.672 96 1 47 884.9 0.0399 145 19 1.117 6.672 9.188 14.434 97 1 47 884.9 0.0399 145 19 1.117 6.672 14.434 9.188 98 1 47 884.9 0.0399 145 19 1.117 14.434 9.188 6.672 99 1 47 884.9 0.0399 145 19 1.117 14.434 6.672 9.188 100 14 12 363.4 0.0818 612 6 1.159 7.012 9.623 5.817 67.790 101 2 59 792.1 0.0104 410 25 1.182 16.157 3.410 14.376 102 1 63 1422.2 0.0111 278 20 1.203 6.643 20.933 10.226 103 2 59 792.1 0.0104 436 25 1.219 3.410 16.157 14.376 104 7 5 363.4 0.0818 696 6 1.236 7.012 9.623 5.817 67.790 105 7 12 839.7 0.0272 1034 5 1.364 5.387 32.399 5.446 62.060 106 1 63 1495.1 0.0351 154 18 1.385 6.637 6.985 32.250 107 3 12 1151.1 0.0138 686 11 1.402 5.572 21.477 9.634 86.790 108 2 59 882.3 0.0111 436 29 1.417 17.306 3.393 15.027 109 2 59 882.3 0.0111 456 29 1.449 15.027 3.393 17.306 110 2 59 882.3 0.0111 464 29 1.461 3.393 17.306 15.027 111 2 59 882.3 0.0111 480 29 1.486 3.393 15.027 17.306 112 2 59 859.4 0.0112 552 26 1.498 9.623 3.436 25.994 113 4 65 884.9 0.0399 263 19 1.504 9.188 6.672 14.434 114 2 59 859.4 0.0112 564 26 1.514 3.436 9.623 25.994 115 4 65 884.9 0.0399 278 19 1.546 6.672 9.188 14.434 116 2 59 884.9 0.0399 384 19 1.818 9.188 6.672 14.434 117 2 59 884.9 0.0399 390 19 1.832 6.672 9.188 14.434 118 2 35 884.9 0.0399 404 19 1.864 9.188 6.672 14.434 119 2 35 884.9 0.0399 422 19 1.905 6.672 9.188 14.434 120 4 65 1422.2 0.0111 844 20 2.096 20.933 6.643 10.226 121 4 65 1422.2 0.0111 928 20 2.198 6.643 20.933 10.226 122 6 62 859.4 0.0112 1597 21 2.300 25.994 3.436 9.623 123 6 62 882.3 0.0111 1505 29 2.632 15.027 3.393 17.306 124 4 65 1495.1 0.0342 628 21 2.979 6.985 6.637 32.250 125 4 65 1495.1 0.0342 628 21 2.979 6.637 6.985 32.250 [Pair 1/125] vol=405.9 ų, spg=119, dims= 6.497 9.616: 1 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=6, wyckoff=[['2b', '2a'], ['8g', '4e'], ['2d'], ['2c']] ID 1-4: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.134, 0.047, 0.066 13.342, 0.982, 0.215, -3.9, 9.3s [best-energy-ok] ID 2-5: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.134, 0.047, 0.082 16.948, 0.970, 0.347, -5.4, 2.5s ID 3-8: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.134, 0.047, 0.097 17.058, 0.970, 0.351, -5.4, 2.4s ID 4-11: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.134, 0.047, 0.066 13.342, 0.982, 0.215, -3.9, 2.2s [best-energy-ok] ID 5-13: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.134, 0.047, 0.075 17.088, 0.970, 0.353, -5.5, 2.8s ID 6-14: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.952, -0.095, 0.006, 0.077 20.282, 0.957, 0.497, -6.8, 32.8s ID 7-16: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.971, -3.133, 0.047, 0.265 44.630, 0.794, 2.406, -17.1, 1.8s Metrics: Wr=13.3423, R2=0.9816, Chi2=0.2150, score=-3.9075, accepted=False, E=-3.1338, dE=0.0001 Final refinement results: Wr=13.3423, R2=0.9816, Chi2=0.2150 Best structure saved to 0510/cifs/Match_Cs2F6KPd_119.cif [Pair 2/125] vol=405.9 ų, spg=87, dims= 6.497 9.616: 1 WP choices. WP #1: spg=87, count=1, dof=3, n_wps=5, wyckoff=[['4d'], ['8h', '4e'], ['2b'], ['2a']] ID 8-3: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.988, -4.189, 0.001, 0.059 3.933, 0.998, 0.019, -0.1, 2.4s [best-energy-ok] ID 9-4: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.988, -4.189, 0.001, 0.103 3.933, 0.998, 0.019, -0.1, 2.2s [best-energy-ok] ID 10-5: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.987, -4.186, 0.001, 0.099 4.125, 0.998, 0.021, -0.2, 3.2s ID 11-6: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.968, -3.578, 0.053, 0.086 20.303, 0.957, 0.498, -6.8, 2.4s ID 12-8: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.988, -4.187, 0.001, 0.099 3.934, 0.998, 0.019, -0.1, 2.1s ID 13-10: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.971, -4.069, 0.026, 0.055 18.880, 0.963, 0.431, -6.2, 2.1s ID 14-14: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.988, -4.189, 0.001, 0.053 3.934, 0.998, 0.019, -0.1, 2.0s ID 15-15: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.968, -3.578, 0.053, 0.013 20.349, 0.957, 0.500, -6.8, 2.7s ID 16-18: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.971, -4.069, 0.027, 0.088 18.880, 0.963, 0.431, -6.2, 2.2s ID 17-19: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.971, -4.069, 0.027, 0.098 18.880, 0.963, 0.431, -6.2, 2.3s ID 18-20: * 20 5 87 I4/m 4.30 4d 8h 4e 2b 2a , vol=405.9 ų 0.987, -4.186, 0.001, 0.099 4.125, 0.998, 0.021, -0.2, 3.1s Metrics: Wr=3.9331, R2=0.9984, Chi2=0.0187, score=-0.0794, accepted=True, E=-4.1890, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.9331, R2=0.9984, Chi2=0.0187 Best structure saved to 0510/cifs/Match_Cs2F6KPd_87.cif Accepted solution: spg=87, Wr=3.9331, R2=0.9984, Chi2=0.0187, score=-0.0794, E=-4.1890, dE=0.0003, Good fit found early: spg=87, R2=0.9984, Chi2=0.0187, dE_global=0.0003. Stopping search after pair 2/125 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 14.3s 2) Structure inference: 3m 26.0s Total: 11m 40.2s Best solution: spg=87, Wr=3.9331, R2=0.9984, Chi2=0.0187, score=-0.0794, E=-4.1890, dE=0.0003, Return best result in spg=87. Best inferred-SG score observed: -0.0794