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CsI3Sn_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCsI3Sn
Crystal Systemtetragonal
Input SG127
Solved SG55
R20.9988
Chi20.0239
Rwp/Wr3.3982
Statusaccepted
Valid Structures16
Candidates200
Total Time7m 44.5s
Search Details
Phase 1 SGs70
Phase 2 Pairs65
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1 2 55 490.7 0.0002 32 4 0.020 8.821 8.818 6.309 2 4 127 490.6 0.0003 32 3 0.022 8.818 6.310 3 2 123 490.6 0.0003 16 8 0.023 8.818 6.310 4 2 99 490.6 0.0003 96 8 0.057 8.818 6.310 5 2 25 490.7 0.0002 124 14 0.065 8.821 8.818 6.309 6 2 25 490.7 0.0002 156 14 0.073 8.821 6.309 8.818 7 2 53 981.0 0.0003 132 5 0.077 12.467 6.308 12.474 8 3 26 490.7 0.0002 240 14 0.091 6.309 8.818 8.821 9 8 51 490.7 0.0002 240 14 0.091 8.821 6.309 8.818 10 2 127 981.3 0.0003 80 15 0.098 8.818 12.620 11 2 127 981.3 0.0003 72 17 0.099 12.471 6.310 12 2 25 981.0 0.0003 288 5 0.114 12.467 12.474 6.308 13 2 30 981.0 0.0003 288 5 0.114 6.308 12.467 12.474 14 2 31 981.0 0.0003 324 5 0.121 12.467 6.308 12.474 15 8 65 981.0 0.0003 366 5 0.129 12.467 12.474 6.308 16 2 26 981.0 0.0003 372 5 0.130 6.308 12.467 12.474 17 4 136 981.3 0.0003 160 15 0.139 8.818 12.620 18 2 25 981.0 0.0003 432 5 0.140 12.467 6.308 12.474 19 1 8 982.4 0.0011 168 5 0.141 12.474 12.467 6.317 89.920 20 1 54 980.3 0.0017 71 11 0.154 8.820 6.317 17.595 21 8 38 981.0 0.0003 936 5 0.206 6.308 12.467 12.474 22 3 113 981.3 0.0003 240 23 0.208 8.818 12.620 23 1 29 980.3 0.0017 155 13 0.245 17.595 6.317 8.820 24 6 5 982.4 0.0011 852 5 0.318 12.474 12.467 6.317 89.920 25 1 8 883.3 0.0080 168 7 0.336 11.225 12.616 7.939 51.780 26 2 58 982.9 0.0056 112 15 0.356 8.821 8.821 12.634 27 1 34 982.9 0.0056 132 15 0.386 8.821 8.821 12.634 28 20 12 982.4 0.0011 1410 5 0.409 12.474 12.467 6.317 89.920 29 1 33 982.9 0.0056 140 16 0.410 8.821 8.821 12.634 30 2 12 1280.1 0.0050 184 11 0.430 12.843 12.634 8.123 76.240 31 6 57 980.3 0.0017 493 13 0.437 6.317 17.595 8.820 32 2 26 980.3 0.0017 386 21 0.477 6.317 17.595 8.820 33 2 25 980.3 0.0016 328 27 0.483 8.820 17.595 6.317 34 2 53 982.9 0.0056 128 25 0.485 12.634 8.821 8.821 35 1 29 982.9 0.0056 140 25 0.507 8.821 8.821 12.634 36 1 19 982.9 0.0056 140 25 0.507 8.821 12.634 8.821 37 2 26 980.3 0.0016 386 27 0.524 6.317 8.820 17.595 38 2 25 980.3 0.0016 392 27 0.528 6.317 17.595 8.820 39 2 12 1435.9 0.0097 216 8 0.557 14.710 8.870 11.015 87.520 40 2 12 1394.3 0.0105 216 8 0.568 17.719 12.474 7.378 58.760 41 4 62 982.9 0.0056 276 16 0.576 8.821 12.634 8.821 42 2 12 1278.7 0.0207 170 7 0.596 8.106 17.889 9.036 77.390 43 2 12 1429.5 0.0140 192 8 0.607 9.071 12.474 12.905 78.230 44 2 12 1429.5 0.0143 232 7 0.634 9.071 12.474 17.221 47.190 45 2 25 980.3 0.0016 592 27 0.649 8.820 6.317 17.595 46 2 12 1398.7 0.0130 224 9 0.664 17.751 12.474 8.068 51.530 47 2 5 1280.1 0.0050 456 11 0.677 12.843 12.634 8.123 76.240 48 2 30 982.9 0.0056 272 25 0.706 8.821 8.821 12.634 49 2 26 982.9 0.0056 296 25 0.737 12.634 8.821 8.821 50 2 31 982.9 0.0056 296 25 0.737 12.634 8.821 8.821 51 6 5 883.3 0.0080 852 7 0.758 11.225 12.616 7.939 51.780 52 2 26 982.9 0.0056 328 25 0.776 8.821 8.821 12.634 53 2 31 982.9 0.0056 328 25 0.776 8.821 8.821 12.634 54 2 5 1435.9 0.0097 444 8 0.799 14.710 8.870 11.015 87.520 55 2 25 982.9 0.0056 352 25 0.804 8.821 12.634 8.821 56 6 57 982.9 0.0056 380 25 0.835 8.821 8.821 12.634 57 2 5 1394.3 0.0105 504 8 0.868 17.719 12.474 7.378 58.760 58 2 59 1394.4 0.0104 272 17 0.896 35.302 6.233 6.337 59 2 25 982.9 0.0056 448 25 0.907 8.821 8.821 12.634 60 2 5 1429.5 0.0140 468 8 0.948 9.071 12.474 12.905 78.230 61 2 5 1429.5 0.0143 528 7 0.957 9.071 12.474 17.221 47.190 62 20 12 883.3 0.0080 1410 7 0.975 11.225 12.616 7.939 51.780 63 2 59 1394.4 0.0104 330 17 0.987 6.233 35.302 6.337 64 2 5 1398.7 0.0130 516 9 1.007 17.751 12.474 8.068 51.530 65 2 5 1278.7 0.0207 510 7 1.033 8.106 17.889 9.036 77.390 [Pair 1/65] vol=490.7 ų, spg=55, dims= 8.821 8.818 6.309: 2 WP choices. WP #1: spg=55, count=1, dof=2, n_wps=4, wyckoff=[['2b'], ['4g', '2d'], ['2c']] ID 1-1: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.582, 0.021, 0.001 ID 2-2: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.582, 0.021, 0.022 ID 3-3: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.947, -2.841, 0.001, 0.087 3.398, 0.999, 0.024, 0.1, 10.8s [best-energy-ok] ID 4-4: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.968, -2.839, 0.001, 0.000 21.909, 0.950, 0.995, -7.5, 2.6s ID 5-5: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.968, -2.839, 0.001, 0.029 15.163, 0.976, 0.476, -4.7, 3.7s ID 6-6: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.583, 0.021, 0.005 ID 7-7: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.583, 0.021, 0.048 ID 8-8: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.936, -2.839, 0.001, 0.100 3.406, 0.999, 0.024, 0.1, 3.4s ID 9-9: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.582, 0.021, 0.022 ID 10-10: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.582, 0.021, 0.045 ID 11-11: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.968, -2.839, 0.001, 0.000 21.909, 0.950, 0.995, -7.5, 2.7s ID 12-12: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.583, 0.021, 0.022 ID 13-13: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.947, -2.841, 0.001, 0.087 3.398, 0.999, 0.024, 0.1, 4.1s ID 14-14: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.936, -2.839, 0.001, 0.100 3.406, 0.999, 0.024, 0.1, 3.4s ID 15-15: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.968, -2.839, 0.001, 0.029 15.163, 0.976, 0.476, -4.7, 3.7s ID 16-16: * 10 5 55 Pbam 4.28 2b 4g 2d 2c , vol=490.7 ų 0.634, -2.583, 0.021, 0.005 Metrics: Wr=3.3982, R2=0.9988, Chi2=0.0239, score=0.1341, accepted=True, E=-2.8414, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3982, R2=0.9988, Chi2=0.0239 Best structure saved to 0510/cifs/Match_CsI3Sn_55.cif Accepted solution: spg=55, Wr=3.3982, R2=0.9988, Chi2=0.0239, score=0.1341, E=-2.8414, dE=0.0000, Good fit found early: spg=55, R2=0.9988, Chi2=0.0239, dE_global=0.0000. Stopping search after pair 1/65 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 48.8s 2) Structure inference: 1m 55.7s Total: 7m 44.5s Best solution: spg=55, Wr=3.3982, R2=0.9988, Chi2=0.0239, score=0.1341, E=-2.8414, dE=0.0000, Return best result in spg=55. Best inferred-SG score observed: 0.1341