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In2NSr4_141
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIn2NSr4
Crystal Systemtetragonal
Input SG141
Solved SG122
R20.9953
Chi20.0494
Rwp/Wr6.8249
Statusaccepted
Valid Structures61
Candidates999
Total Time22m 11.1s
Search Details
Phase 1 SGs158
Phase 2 Pairs491
Refined Structures29
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
475 1 31 828.9 0.1067 194 21 1.711 11.419 7.721 9.401 476 2 59 828.9 0.1067 195 21 1.716 11.419 9.401 7.721 477 1 31 828.9 0.1067 198 21 1.729 9.401 7.721 11.419 478 5 5 887.8 0.0176 1450 11 1.737 8.457 28.124 3.931 71.710 479 6 62 890.0 0.0159 862 21 1.746 15.443 5.144 11.202 480 6 62 810.2 0.0236 694 21 1.749 15.443 9.790 5.358 481 5 5 957.3 0.0186 1570 9 1.755 11.265 28.124 4.239 45.460 482 2 26 446.2 0.0857 462 21 1.775 4.700 3.073 30.889 483 2 59 828.9 0.1067 209 21 1.776 9.401 11.419 7.721 484 9 63 877.4 0.0296 684 17 1.791 9.401 15.443 6.044 485 5 5 803.4 0.0280 1090 12 1.798 10.652 16.045 5.684 55.790 486 1 58 1433.1 0.0157 450 29 1.859 16.002 29.480 3.038 487 1 58 1433.1 0.0157 450 29 1.859 29.480 16.002 3.038 488 14 12 803.4 0.0280 1197 12 1.885 10.652 16.045 5.684 55.790 489 2 26 446.2 0.0866 462 24 1.900 4.700 30.889 3.073 490 2 51 828.9 0.1067 256 21 1.966 11.419 7.721 9.401 491 2 51 828.9 0.1067 264 21 1.996 9.401 7.721 11.419 [Pair 1/491] vol=860.9 ų, spg=88, dims= 5.280 30.886: 1 WP choices. WP #1: spg=88, count=15, dof=3, n_wps=3, wyckoff=[['8c'], ['4b'], ['16f']] ID 1-1: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.350, -2.773, 0.059, 0.136 ID 2-3: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.317, -2.762, 0.055, 0.326 ID 3-4: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.346, -2.775, 0.057, 0.092 ID 4-5: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.336, -2.774, 0.058, 0.102 ID 5-6: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.181, -1.708, 0.028, 0.078 ID 6-7: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.340, -2.775, 0.056, 0.065 ID 7-12: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.343, -2.776, 0.057, 0.050 ID 8-13: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.339, -2.775, 0.056, 0.130 ID 9-14: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.335, -2.775, 0.057, 0.069 ID 10-15: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.342, -2.775, 0.057, 0.068 ID 11-16: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.347, -2.775, 0.057, 0.064 ID 12-18: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.164, -2.001, 0.083, 0.071 ID 13-19: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.342, -2.775, 0.057, 0.062 ID 14-20: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.347, -2.775, 0.057, 0.050 ID 15-21: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.347, -2.774, 0.059, 0.161 ID 16-23: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.345, -2.775, 0.057, 0.064 ID 17-25: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.345, -2.775, 0.057, 0.066 ID 18-26: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.180, -1.708, 0.028, 0.067 ID 19-27: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.350, -2.772, 0.056, 0.150 ID 20-29: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.336, -2.775, 0.056, 0.065 ID 21-30: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.346, -2.775, 0.057, 0.094 ID 22-31: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.347, -2.775, 0.057, 0.080 ID 23-32: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.343, -2.775, 0.058, 0.093 ID 24-33: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.164, -2.001, 0.082, 0.060 ID 25-34: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.347, -2.774, 0.059, 0.161 ID 26-36: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.346, -2.775, 0.058, 0.083 ID 27-38: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.342, -2.775, 0.057, 0.068 ID 28-39: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.352, -2.774, 0.057, 0.112 ID 29-40: * 28 5 88 I41/a 4.58 8c 4b 16f , vol=860.9 ų 0.341, -2.774, 0.056, 0.133 [Pair 2/491] vol=860.9 ų, spg=122, dims= 5.280 30.886: 1 WP choices. WP #1: spg=122, count=30, dof=4, n_wps=3, wyckoff=[['8d'], ['4b'], ['16e']] ID 30-2: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.283, 0.017, 0.069 6.969, 0.995, 0.052, -1.3, 13.0s [best-energy-ok] ID 31-3: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.906, -3.227, 0.021, 0.485 6.979, 0.995, 0.052, -1.3, 30.0s ID 32-4: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.975, -3.282, 0.017, 0.087 6.825, 0.995, 0.049, -1.2, 5.6s [best-energy-ok] ID 33-7: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.430, 28.765, 0.183, 0.279 ID 34-8: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.281, 0.014, 0.128 15.143, 0.977, 0.243, -4.6, 4.4s ID 35-9: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.282, 0.016, 0.093 6.967, 0.995, 0.052, -1.3, 5.6s ID 36-10: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.180, -1.708, 0.028, 0.072 ID 37-11: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.976, -3.283, 0.017, 0.079 7.412, 0.994, 0.058, -1.5, 3.9s ID 38-12: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.976, -3.282, 0.017, 0.078 6.913, 0.995, 0.051, -1.3, 4.8s ID 39-13: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.282, 0.018, 0.076 6.964, 0.995, 0.051, -1.3, 5.4s ID 40-17: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.981, -3.283, 0.016, 0.082 15.894, 0.974, 0.268, -4.9, 3.5s ID 41-18: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.977, -3.282, 0.017, 0.096 6.928, 0.995, 0.051, -1.3, 5.8s ID 42-19: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.282, 0.016, 0.089 15.115, 0.977, 0.242, -4.6, 4.3s ID 43-20: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.976, -3.283, 0.016, 0.076 6.910, 0.995, 0.051, -1.3, 4.4s ID 44-21: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.972, -3.278, 0.018, 0.175 6.938, 0.995, 0.051, -1.3, 23.4s ID 45-22: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.284, 0.017, 0.070 6.836, 0.995, 0.050, -1.3, 4.9s ID 46-24: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.282, 0.017, 0.114 14.989, 0.977, 0.238, -4.6, 4.2s ID 47-27: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.284, 0.017, 0.086 6.967, 0.995, 0.051, -1.3, 5.1s ID 48-29: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.284, 0.017, 0.081 6.994, 0.995, 0.052, -1.3, 4.9s ID 49-30: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.284, 0.016, 0.053 7.023, 0.995, 0.052, -1.3, 5.1s ID 50-31: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.282, 0.018, 0.081 14.643, 0.978, 0.227, -4.4, 5.0s ID 51-32: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.282, 0.015, 0.100 14.694, 0.978, 0.229, -4.5, 5.3s ID 52-33: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.283, 0.017, 0.075 6.856, 0.995, 0.050, -1.3, 5.2s ID 53-34: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.164, -2.001, 0.083, 0.051 ID 54-35: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.282, 0.016, 0.100 14.789, 0.978, 0.232, -4.5, 5.2s ID 55-38: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.981, -3.283, 0.017, 0.089 16.058, 0.974, 0.274, -5.0, 4.4s ID 56-39: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.283, 0.015, 0.056 6.970, 0.995, 0.052, -1.3, 4.8s ID 57-40: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.979, -3.282, 0.015, 0.099 6.826, 0.995, 0.049, -1.2, 4.9s ID 58-41: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.284, 0.015, 0.072 7.055, 0.995, 0.053, -1.3, 5.1s ID 59-42: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.980, -3.284, 0.016, 0.042 14.499, 0.979, 0.223, -4.4, 5.2s ID 60-43: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.976, -3.279, 0.017, 0.188 14.938, 0.977, 0.237, -4.6, 11.4s ID 61-45: * 28 6 122 I-42d 4.58 8d 4b 16e , vol=860.9 ų 0.978, -3.283, 0.016, 0.093 6.957, 0.995, 0.051, -1.3, 5.2s Metrics: Wr=6.8249, R2=0.9953, Chi2=0.0494, score=-1.2469, accepted=True, E=-3.2819, dE=0.0020 Early stop: excellent solution found. Final refinement results: Wr=6.8249, R2=0.9953, Chi2=0.0494 Best structure saved to 0510/cifs/Match_In2NSr4_122.cif Accepted solution: spg=122, Wr=6.8249, R2=0.9953, Chi2=0.0494, score=-1.2469, E=-3.2819, dE=0.0020, Good fit found early: spg=122, R2=0.9953, Chi2=0.0494, dE_global=0.0020. Stopping search after pair 2/491 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 13.2s 2) Structure inference: 12m 57.9s Total: 22m 11.1s Best solution: spg=122, Wr=6.8249, R2=0.9953, Chi2=0.0494, score=-1.2469, E=-3.2819, dE=0.0020, Return best result in spg=122. Best inferred-SG score observed: -1.2469