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CHoRe2Si_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCHoRe2Si
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9985
Chi20.0258
Rwp/Wr3.8123
Statusaccepted
Valid Structures50
Candidates202
Total Time16m 32.2s
Search Details
Phase 1 SGs52
Phase 2 Pairs46
Refined Structures36
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
16 1 62 627.9 0.0006 132 11 0.064 10.916 14.604 3.939 17 1 62 627.9 0.0006 132 11 0.064 3.939 14.604 10.916 18 1 62 627.9 0.0006 156 11 0.069 14.604 10.916 3.939 19 3 57 313.9 0.0006 165 23 0.072 3.939 10.916 7.302 20 1 62 627.9 0.0006 198 11 0.078 14.604 3.939 10.916 21 9 38 313.7 0.0006 771 5 0.079 7.302 3.936 10.916 22 6 63 627.9 0.0006 360 6 0.083 10.916 3.939 14.604 23 6 51 313.9 0.0006 228 23 0.084 10.916 7.302 3.939 24 12 66 627.9 0.0006 390 6 0.087 3.939 10.916 14.604 25 12 66 627.9 0.0006 390 6 0.087 10.916 3.939 14.604 26 3 18 313.9 0.0006 258 23 0.090 7.302 10.916 3.939 27 5 62 313.9 0.0006 262 23 0.090 10.916 7.302 3.939 28 3 18 313.9 0.0006 282 23 0.094 3.939 10.916 7.302 29 3 18 313.9 0.0006 300 23 0.097 3.939 7.302 10.916 30 6 63 627.9 0.0006 444 7 0.099 3.939 10.916 14.604 31 3 63 941.6 0.0005 342 8 0.100 3.936 10.916 21.914 32 3 26 313.9 0.0006 336 23 0.102 7.302 3.939 10.916 33 3 26 313.9 0.0006 336 23 0.102 7.302 10.916 3.939 34 3 55 627.9 0.0006 351 11 0.104 10.916 3.939 14.604 35 3 55 627.9 0.0006 351 11 0.104 3.939 10.916 14.604 36 6 17 313.9 0.0006 360 23 0.106 3.939 7.302 10.916 37 3 26 313.9 0.0006 384 23 0.109 3.939 10.916 7.302 38 6 51 313.9 0.0006 396 23 0.111 3.939 7.302 10.916 39 6 17 313.9 0.0006 432 23 0.116 3.939 10.916 7.302 40 6 51 313.9 0.0006 444 23 0.118 7.302 3.939 10.916 41 6 40 627.9 0.0006 756 6 0.121 14.604 3.939 10.916 42 6 40 627.9 0.0006 672 7 0.122 14.604 10.916 3.939 43 6 17 313.9 0.0006 528 23 0.128 7.302 10.916 3.939 44 6 57 627.9 0.0006 588 11 0.134 3.939 10.916 14.604 45 3 63 941.8 0.0006 354 14 0.139 11.816 10.916 7.302 46 6 57 627.9 0.0006 672 11 0.143 10.916 3.939 14.604 [Pair 1/46] vol=313.7 ų, spg=36, dims= 3.936 10.916 7.302: 1 WP choices. WP #1: spg=36, count=11, dof=10, n_wps=5, wyckoff=[['4a'], ['4a'], ['4a', '4a'], ['4a']] ID 1-1: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.611, -8.279, 0.118, 0.078 ID 2-5: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.690, -8.317, 0.151, 0.070 ID 3-6: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.905, -8.693, 0.038, 0.063 65.265, 0.553, 7.559, -26.8, 10.0s [best-energy-ok] ID 4-7: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.839, -8.876, 0.065, 0.098 77.782, 0.366, 10.737, -32.7, 1.3s ID 5-8: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.703, -8.645, 0.050, 0.073 80.695, 0.317, 11.556, -34.1, 3.2s ID 6-9: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.683, -8.131, 0.166, 0.061 ID 7-11: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.982, -8.891, 0.056, 0.083 6.471, 0.996, 0.074, -1.1, 2.7s [best-energy-ok] ID 8-13: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.883, -8.801, 0.003, 0.072 70.723, 0.475, 8.876, -29.4, 3.9s ID 9-15: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.940, -8.588, 0.046, 0.332 15.197, 0.976, 0.410, -4.7, 5.1s ID 10-18: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.986, -9.294, 0.004, 0.093 3.814, 0.998, 0.026, -0.0, 2.4s [best-energy-ok] ID 11-19: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.744, -8.642, 0.069, 0.063 ID 12-21: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.772, -8.767, 0.059, 0.087 ID 13-22: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.827, -8.875, 0.069, 0.093 78.352, 0.356, 10.895, -33.0, 1.4s ID 14-25: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.868, -8.878, 0.068, 0.098 72.204, 0.453, 9.252, -30.1, 8.9s ID 15-26: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.816, -8.753, 0.013, 0.084 81.200, 0.309, 11.701, -34.4, 1.4s ID 16-27: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.873, -8.784, 0.018, 0.065 77.117, 0.376, 10.554, -32.4, 1.5s ID 17-28: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.446, -7.941, 0.190, 0.063 ID 18-30: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.841, -8.748, 0.081, 0.070 73.925, 0.427, 9.698, -30.9, 3.0s ID 19-31: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.772, -8.894, 0.001, 0.080 80.210, 0.325, 11.417, -33.9, 1.7s ID 20-32: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.853, -8.375, 0.001, 0.075 79.792, 0.332, 11.299, -33.7, 1.7s ID 21-35: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.667, -6.758, 0.240, 0.083 ID 22-36: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.798, -8.833, 0.085, 0.088 80.029, 0.328, 11.366, -33.8, 1.2s ID 23-37: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.799, -8.834, 0.089, 0.060 79.583, 0.336, 11.240, -33.6, 1.1s ID 24-44: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.844, -8.607, 0.076, 0.073 76.815, 0.381, 10.471, -32.2, 1.6s ID 25-47: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.986, -9.294, 0.005, 0.072 3.823, 0.998, 0.026, -0.0, 2.3s ID 26-48: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.715, -8.812, 0.024, 0.050 85.824, 0.228, 13.072, -36.6, 9.1s ID 27-49: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.815, -8.645, 0.067, 0.090 80.078, 0.328, 11.380, -33.8, 1.2s ID 28-50: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.807, -8.608, 0.061, 0.075 84.684, 0.248, 12.727, -36.0, 1.7s ID 29-51: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.772, -8.768, 0.057, 0.068 ID 30-52: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.786, -8.636, 0.024, 0.060 74.944, 0.411, 9.968, -31.4, 2.1s ID 31-54: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.745, -8.642, 0.066, 0.084 ID 32-55: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.979, -8.890, 0.054, 0.068 6.466, 0.996, 0.074, -1.1, 2.6s ID 33-56: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.750, -8.641, 0.066, 0.098 ID 34-62: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.986, -9.294, 0.004, 0.083 3.821, 0.998, 0.026, -0.0, 2.2s ID 35-63: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.832, -8.876, 0.070, 0.083 78.060, 0.361, 10.814, -32.8, 1.3s ID 36-64: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.868, -8.878, 0.067, 0.068 72.865, 0.443, 9.422, -30.4, 4.0s ID 37-65: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.869, -8.877, 0.069, 0.086 72.495, 0.449, 9.327, -30.2, 4.0s ID 38-66: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.803, -8.847, 0.079, 0.083 79.069, 0.344, 11.095, -33.3, 1.6s ID 39-68: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.451, -7.940, 0.189, 0.086 ID 40-69: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.868, -8.878, 0.067, 0.055 72.627, 0.447, 9.361, -30.3, 4.6s ID 41-70: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.868, -8.756, 0.037, 0.094 72.348, 0.451, 9.289, -30.1, 1.3s ID 42-73: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.980, -8.890, 0.052, 0.093 6.460, 0.996, 0.074, -1.1, 8.6s ID 43-74: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.893, -8.701, 0.055, 0.087 77.491, 0.370, 10.657, -32.6, 1.2s ID 44-75: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.748, -8.642, 0.065, 0.084 ID 45-78: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.985, -9.294, 0.005, 0.143 3.835, 0.998, 0.026, -0.0, 2.5s ID 46-80: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.986, -9.294, 0.005, 0.097 3.814, 0.998, 0.026, -0.0, 2.3s ID 47-81: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.772, -8.768, 0.058, 0.087 ID 48-82: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.985, -9.294, 0.005, 0.073 3.812, 0.998, 0.026, -0.0, 2.5s [best-energy-ok] ID 49-84: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.741, -8.254, 0.139, 0.070 ID 50-85: * 20 13 36 Cmc21 12.23 4a 4a 4a 4a 4a , vol=313.7 ų 0.728, -8.853, 0.091, 0.084 83.015, 0.277, 12.230, -35.2, 1.7s Metrics: Wr=3.8123, R2=0.9985, Chi2=0.0258, score=-0.0324, accepted=True, E=-9.2944, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.8123, R2=0.9985, Chi2=0.0258 Best structure saved to 0510/cifs/Match_CHoRe2Si_36.cif Accepted solution: spg=36, Wr=3.8123, R2=0.9985, Chi2=0.0258, score=-0.0324, E=-9.2944, dE=0.0001, Good fit found early: spg=36, R2=0.9985, Chi2=0.0258, dE_global=0.0001. Stopping search after pair 1/46 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 29.2s 2) Structure inference: 11m 03.0s Total: 16m 32.2s Best solution: spg=36, Wr=3.8123, R2=0.9985, Chi2=0.0258, score=-0.0324, E=-9.2944, dE=0.0001, Return best result in spg=36. Best inferred-SG score observed: -0.0324