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CoO4Sr2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoO4Sr2
Crystal Systemmonoclinic
Input SG12
Solved SG59
R20.9985
Chi20.0274
Rwp/Wr3.8
Statusaccepted
Valid Structures10
Candidates150
Total Time20m 38.3s
Search Details
Phase 1 SGs104
Phase 2 Pairs88
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
24 1 71 568.0 0.0003 85 15 0.101 3.928 12.397 11.663 25 1 71 568.0 0.0003 85 15 0.101 12.397 3.928 11.663 26 1 71 568.0 0.0003 88 15 0.102 3.928 11.663 12.397 27 1 71 568.0 0.0003 88 15 0.102 11.663 3.928 12.397 28 1 58 568.0 0.0003 140 15 0.129 3.928 11.663 12.397 29 1 58 568.0 0.0003 140 15 0.129 11.663 3.928 12.397 30 1 58 568.0 0.0003 150 15 0.134 3.928 12.397 11.663 31 1 58 568.0 0.0003 150 15 0.134 12.397 3.928 11.663 32 1 58 568.0 0.0003 230 15 0.166 12.397 11.663 3.928 33 1 58 568.0 0.0003 230 15 0.166 11.663 12.397 3.928 34 1 50 757.2 0.0002 163 23 0.195 7.775 7.857 12.396 35 1 20 757.2 0.0002 170 23 0.199 7.775 7.857 12.396 36 1 55 757.2 0.0002 188 23 0.209 7.775 7.857 12.396 37 1 50 757.8 0.0015 211 20 0.425 24.810 7.776 3.928 38 1 50 757.8 0.0015 228 20 0.442 7.776 24.810 3.928 39 1 20 757.8 0.0015 235 20 0.449 7.776 24.810 3.928 40 1 55 757.8 0.0015 322 20 0.525 7.776 24.810 3.928 41 1 55 757.8 0.0015 322 20 0.525 24.810 7.776 3.928 42 1 74 796.8 0.0286 90 15 0.809 12.405 6.836 9.395 43 1 74 796.8 0.0286 108 15 0.886 6.836 12.405 9.395 44 2 8 422.6 0.0330 327 9 0.939 7.564 11.065 5.099 81.960 45 1 50 796.8 0.0092 168 28 0.945 9.395 6.836 12.405 46 1 50 796.8 0.0092 171 28 0.954 6.836 9.395 12.405 47 1 60 796.8 0.0094 189 25 0.955 12.405 9.395 6.836 48 1 61 796.8 0.0100 189 24 0.960 9.395 6.836 12.405 49 1 61 796.8 0.0100 189 24 0.960 12.405 9.395 6.836 50 1 61 796.8 0.0100 189 24 0.960 6.836 12.405 9.395 51 1 50 796.8 0.0099 168 28 0.975 12.405 6.836 9.395 52 1 60 796.8 0.0095 189 26 0.979 9.395 6.836 12.405 53 1 50 796.8 0.0106 171 27 0.992 12.405 9.395 6.836 54 1 50 796.8 0.0099 174 28 0.992 6.836 12.405 9.395 55 1 50 796.8 0.0106 174 27 1.000 9.395 12.405 6.836 56 1 60 796.8 0.0100 189 26 1.000 6.836 12.405 9.395 57 1 61 796.8 0.0108 189 25 1.013 9.395 12.405 6.836 58 1 61 796.8 0.0108 189 25 1.013 12.405 6.836 9.395 59 1 61 796.8 0.0108 189 25 1.013 6.836 9.395 12.405 60 1 60 796.8 0.0105 189 26 1.018 6.836 9.395 12.405 61 1 60 796.8 0.0105 189 26 1.021 9.395 12.405 6.836 62 1 60 796.8 0.0106 189 27 1.041 12.405 6.836 9.395 63 1 55 796.8 0.0094 234 29 1.143 9.395 12.405 6.836 64 1 55 796.8 0.0094 234 29 1.143 12.405 9.395 6.836 65 1 46 796.8 0.0286 183 15 1.153 12.405 9.395 6.836 66 1 58 796.8 0.0284 177 19 1.263 9.395 6.836 12.405 67 1 58 796.8 0.0284 177 19 1.263 6.836 9.395 12.405 68 1 58 796.8 0.0284 180 19 1.274 12.405 6.836 9.395 69 1 58 796.8 0.0284 180 19 1.274 6.836 12.405 9.395 70 1 58 796.8 0.0284 183 19 1.285 9.395 12.405 6.836 71 1 58 796.8 0.0284 183 19 1.285 12.405 9.395 6.836 72 1 58 862.7 0.0157 249 21 1.290 11.389 22.186 3.414 73 1 58 862.7 0.0157 249 21 1.290 22.186 11.389 3.414 74 1 46 796.8 0.0286 231 15 1.296 6.836 9.395 12.405 75 2 56 796.8 0.0093 363 26 1.345 9.395 12.405 6.836 76 2 56 796.8 0.0093 363 26 1.345 12.405 9.395 6.836 77 2 56 796.8 0.0098 375 26 1.398 9.395 6.836 12.405 78 2 56 796.8 0.0098 375 26 1.398 6.836 9.395 12.405 79 2 56 796.8 0.0107 369 26 1.433 12.405 6.836 9.395 80 2 56 796.8 0.0107 369 26 1.433 6.836 12.405 9.395 81 5 5 422.6 0.0330 800 9 1.469 7.564 11.065 5.099 81.960 82 1 55 862.7 0.0150 342 22 1.519 11.389 22.186 3.414 83 1 55 862.7 0.0150 342 22 1.519 22.186 11.389 3.414 84 14 12 422.6 0.0330 936 9 1.589 7.564 11.065 5.099 81.960 85 1 55 638.2 0.0350 338 18 1.656 11.398 22.178 2.525 86 1 55 638.2 0.0350 338 18 1.656 22.178 11.398 2.525 87 1 55 799.3 0.0406 358 22 2.227 11.290 24.841 2.850 88 1 55 799.3 0.0406 358 22 2.227 24.841 11.290 2.850 [Pair 1/88] vol=189.3 ų, spg=58, dims= 3.888 3.928 12.396: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['2c'], ['4g', '4g'], ['4g']] [Pair 2/88] vol=189.3 ų, spg=59, dims= 12.396 3.888 3.928: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] [Pair 3/88] vol=189.3 ų, spg=59, dims= 3.888 12.396 3.928: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] ID 1-6: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.849, -5.238, 0.168, 0.098 62.124, 0.593, 7.328, -25.4, 34.0s [best-energy-ok] ID 2-8: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.963, -5.704, 0.058, 0.089 20.613, 0.955, 0.807, -7.0, 7.4s [best-energy-ok] ID 3-9: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.965, -5.705, 0.059, 0.079 10.701, 0.988, 0.217, -2.8, 8.8s [best-energy-ok] ID 4-10: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.478, -5.093, 0.104, 0.093 ID 5-13: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.851, -5.105, 0.072, 0.090 66.682, 0.531, 8.442, -27.6, 28.7s ID 6-14: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.986, -6.035, 0.004, 0.096 3.801, 0.998, 0.027, -0.0, 5.9s [best-energy-ok] ID 7-25: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.868, -5.239, 0.172, 0.099 67.650, 0.517, 8.689, -28.0, 43.6s ID 8-26: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.986, -6.037, 0.004, 0.089 3.800, 0.998, 0.027, -0.0, 5.7s [best-energy-ok] ID 9-28: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.868, -5.240, 0.172, 0.092 67.754, 0.516, 8.716, -28.1, 44.1s ID 10-38: * 14 10 59 Pmmn 5.23 2a 4e 2b 2a 4e , vol=189.3 ų 0.986, -6.037, 0.004, 0.076 3.815, 0.998, 0.028, -0.0, 5.5s Metrics: Wr=3.8000, R2=0.9985, Chi2=0.0274, score=-0.0278, accepted=True, E=-6.0372, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.8000, R2=0.9985, Chi2=0.0274 Best structure saved to 0518/cifs/Match_CoO4Sr2_59.cif Accepted solution: spg=59, Wr=3.8000, R2=0.9985, Chi2=0.0274, score=-0.0278, E=-6.0372, dE=0.0002, Good fit found early: spg=59, R2=0.9985, Chi2=0.0274, dE_global=0.0002. Stopping search after pair 3/88 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 55.7s 2) Structure inference: 6m 42.6s Total: 20m 38.3s Best solution: spg=59, Wr=3.8000, R2=0.9985, Chi2=0.0274, score=-0.0278, E=-6.0372, dE=0.0002, Return best result in spg=59. Best inferred-SG score observed: -0.0278