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AuCrSn4_124
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuCrSn4
Crystal Systemtetragonal
Input SG124
Solved SG124
R20.9988
Chi20.0172
Rwp/Wr3.3438
Statusaccepted
Valid Structures92
Candidates599
Total Time24m 03.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs330
Refined Structures53
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 26-8: * 12 4 131 P42/mmc 9.05 2c 2a 8q , vol=265.6 ų 0.735, -4.485, 0.062, 0.063 75.829, 0.408, 8.845, -31.5, 3.9s ID 27-11: * 12 4 131 P42/mmc 9.05 2c 2a 8q , vol=265.6 ų 0.729, -4.485, 0.063, 0.071 74.879, 0.422, 8.624, -31.0, 5.0s [Pair 4/330] vol=265.6 ų, spg=51, dims= 6.885 5.603 6.884: 1 WP choices. WP #1: spg=51, count=10, dof=5, n_wps=5, wyckoff=[['2e'], ['2e'], ['4j', '2f', '2a']] ID 28-2: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.603, -4.327, 0.076, 0.096 ID 29-3: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.737, -4.347, 0.075, 0.082 84.071, 0.272, 10.872, -35.4, 4.3s ID 30-5: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.808, -4.302, 0.073, 0.095 63.995, 0.578, 6.299, -26.0, 6.0s ID 31-6: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.623, -4.375, 0.074, 0.085 ID 32-8: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.822, -4.308, 0.064, 0.097 63.307, 0.587, 6.165, -25.7, 2.3s ID 33-9: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.821, -4.307, 0.064, 0.093 63.305, 0.587, 6.164, -25.7, 2.2s ID 34-10: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.809, -4.303, 0.073, 0.047 65.167, 0.562, 6.532, -26.5, 4.9s ID 35-12: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.824, -4.308, 0.064, 0.052 63.160, 0.589, 6.136, -25.6, 2.0s ID 36-13: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.622, -4.375, 0.074, 0.070 ID 37-15: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.812, -4.302, 0.073, 0.094 64.922, 0.566, 6.483, -26.4, 4.5s ID 38-17: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.623, -4.375, 0.074, 0.068 ID 39-18: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.822, -4.308, 0.064, 0.082 63.296, 0.587, 6.163, -25.7, 2.4s ID 40-19: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.820, -4.308, 0.064, 0.080 63.953, 0.579, 6.291, -26.0, 2.1s ID 41-20: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.809, -4.302, 0.073, 0.073 65.150, 0.563, 6.529, -26.5, 4.7s ID 42-22: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.625, -4.375, 0.074, 0.051 ID 43-24: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.736, -4.347, 0.074, 0.063 83.871, 0.275, 10.820, -35.3, 4.0s ID 44-25: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.812, -4.302, 0.073, 0.080 64.887, 0.566, 6.476, -26.4, 14.1s ID 45-26: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.823, -4.307, 0.064, 0.094 62.904, 0.592, 6.086, -25.5, 2.3s ID 46-27: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.822, -4.308, 0.064, 0.044 63.356, 0.586, 6.174, -25.7, 2.4s ID 47-30: * 12 8 51 Pmma 9.05 2e 2e 4j 2f 2a , vol=265.6 ų 0.627, -4.375, 0.075, 0.083 [Pair 5/330] vol=265.6 ų, spg=30, dims= 6.884 6.885 5.603: 1 WP choices. WP #1: spg=30, count=1, dof=8, n_wps=4, wyckoff=[['2b'], ['2a'], ['4c', '4c']] ID 48-2: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.455, -3.333, 0.247, 0.094 ID 49-3: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.572, -3.626, 0.203, 0.055 ID 50-4: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.625, -3.509, 0.228, 0.095 ID 51-5: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.780, -4.680, 0.041, 0.091 68.164, 0.521, 7.147, -27.9, 4.7s [best-energy-ok] ID 52-6: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.793, -4.677, 0.040, 0.094 67.372, 0.532, 6.982, -27.5, 4.7s [best-energy-ok] ID 53-9: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.471, -4.660, 0.049, 0.098 ID 54-10: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.473, -4.660, 0.049, 0.084 ID 55-11: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.470, -4.660, 0.049, 0.057 ID 56-12: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.470, -4.661, 0.049, 0.096 ID 57-13: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.618, -3.509, 0.228, 0.097 ID 58-14: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.879, -3.856, 0.146, 0.097 58.017, 0.653, 5.177, -23.3, 6.5s ID 59-15: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.789, -4.678, 0.041, 0.083 67.741, 0.527, 7.058, -27.7, 5.7s ID 60-18: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.782, -4.679, 0.041, 0.081 67.977, 0.524, 7.108, -27.8, 4.5s ID 61-19: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.814, -4.671, 0.038, 0.133 66.010, 0.551, 6.702, -26.9, 3.6s [best-energy-ok] ID 62-20: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.467, -4.661, 0.049, 0.057 ID 63-23: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.880, -4.611, 0.030, 0.077 64.123, 0.576, 6.325, -26.0, 2.0s [best-energy-ok] ID 64-24: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.814, -4.608, 0.027, 0.069 66.500, 0.544, 6.802, -27.1, 5.8s ID 65-25: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.780, -4.680, 0.041, 0.086 68.181, 0.521, 7.150, -27.9, 4.6s ID 66-26: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.782, -4.680, 0.041, 0.099 67.930, 0.525, 7.098, -27.8, 4.6s ID 67-28: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.877, -3.856, 0.145, 0.076 59.774, 0.632, 5.496, -24.1, 3.8s ID 68-29: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.773, -4.612, 0.026, 0.071 70.228, 0.492, 7.586, -28.9, 5.5s ID 69-31: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.467, -4.661, 0.050, 0.086 ID 70-33: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.786, -4.611, 0.028, 0.074 69.284, 0.505, 7.384, -28.4, 6.2s ID 71-35: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.467, -4.661, 0.049, 0.045 ID 72-36: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.779, -4.680, 0.041, 0.088 68.350, 0.519, 7.186, -28.0, 4.6s ID 73-37: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.572, -3.626, 0.203, 0.095 ID 74-38: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.793, -4.677, 0.040, 0.082 67.460, 0.531, 7.000, -27.6, 4.5s ID 75-40: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.790, -4.678, 0.041, 0.079 67.386, 0.532, 6.985, -27.6, 4.3s ID 76-42: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.788, -4.678, 0.041, 0.098 67.715, 0.528, 7.053, -27.7, 3.8s ID 77-43: * 12 11 30 Pnc2 9.05 2b 2a 4c 4c , vol=265.6 ų 0.780, -4.680, 0.041, 0.068 68.256, 0.520, 7.166, -28.0, 3.9s Metrics: Wr=64.1230, R2=0.5763, Chi2=6.3246, score=-26.0496, accepted=False, E=-4.6114, dE=0.0690 Final refinement results: Wr=64.1230, R2=0.5763, Chi2=6.3246 Best structure saved to 0510/cifs/Match_AuCrSn4_30.cif [Pair 6/330] vol=265.6 ų, spg=124, dims= 6.885 5.602: 3 WP choices. WP #1: spg=124, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2b'], ['8m']] ID 78-2: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.450, -3.220, 0.238, 0.018 ID 79-3: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.493, -4.150, 0.136, 0.033 ID 80-4: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.493, -4.150, 0.136, 0.055 ID 81-5: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.890, -4.654, 0.019, 0.044 48.209, 0.761, 3.575, -18.9, 9.8s [best-energy-ok] ID 82-6: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.368, -3.269, 0.261, 0.037 ID 83-8: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.493, -4.150, 0.136, 0.033 ID 84-9: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.368, -3.269, 0.261, 0.038 ID 85-11: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.493, -4.150, 0.136, 0.055 ID 86-12: * 12 4 124 P4/mcc 9.05 2c 2b 8m , vol=265.6 ų 0.368, -3.269, 0.261, 0.038 Metrics: Wr=48.2087, R2=0.7605, Chi2=3.5749, score=-18.8577, accepted=False, E=-4.6538, dE=0.0266 Final refinement results: Wr=48.2087, R2=0.7605, Chi2=3.5749 Best structure saved to 0510/cifs/Match_AuCrSn4_124.cif WP #2: spg=124, count=1, dof=2, n_wps=3, wyckoff=[['2b'], ['2c'], ['8m']] ID 87-3: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.527, -4.484, 0.092, 0.063 ID 88-4: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.527, -4.484, 0.092, 0.041 ID 89-5: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.989, -4.789, 0.013, 0.088 3.344, 0.999, 0.017, 0.2, 3.0s [best-energy-ok] ID 90-6: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.596, -4.111, 0.129, 0.050 ID 91-8: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.527, -4.484, 0.092, 0.063 ID 92-11: * 12 4 124 P4/mcc 9.05 2b 2c 8m , vol=265.6 ų 0.527, -4.484, 0.092, 0.041 Metrics: Wr=3.3438, R2=0.9988, Chi2=0.0172, score=0.1573, accepted=True, E=-4.7889, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3438, R2=0.9988, Chi2=0.0172 Best structure saved to 0510/cifs/Match_AuCrSn4_124.cif Accepted solution: spg=124, Wr=3.3438, R2=0.9988, Chi2=0.0172, score=0.1573, E=-4.7889, dE=0.0000, Good fit found early: spg=124, R2=0.9988, Chi2=0.0172, dE_global=0.0000. Stopping search after pair 6/330 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 20.1s 2) Structure inference: 14m 43.3s Total: 24m 03.4s Best solution: spg=124, Wr=3.3438, R2=0.9988, Chi2=0.0172, score=0.1573, E=-4.7889, dE=0.0000, Return best result in spg=124. Best inferred-SG score observed: 0.1573