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As4Mg_92
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs4Mg
Crystal Systemtetragonal
Input SG92
Solved SG92
R20.9981
Chi20.0328
Rwp/Wr4.2715
Statusaccepted
Valid Structures79
Candidates27
Total Time18m 54.8s
Search Details
Phase 1 SGs77
Phase 2 Pairs26
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 2-4: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.724, -3.445, 0.078, 0.083 80.569, 0.311, 11.678, -34.1, 16.3s ID 3-6: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.633, -3.679, 0.049, 0.065 ID 4-7: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.575, -3.572, 0.042, 0.084 ID 5-8: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.693, -3.584, 0.048, 0.076 ID 6-9: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.735, -3.606, 0.042, 0.089 80.242, 0.316, 11.584, -33.9, 5.7s [best-energy-ok] ID 7-12: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.633, -3.679, 0.049, 0.074 ID 8-13: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.722, -3.606, 0.042, 0.090 80.613, 0.310, 11.691, -34.1, 7.4s ID 9-15: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.570, -3.680, 0.037, 0.090 ID 10-16: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.634, -3.679, 0.048, 0.093 ID 11-18: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.636, -3.679, 0.049, 0.072 ID 12-19: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.372, -3.010, 0.138, 0.066 ID 13-20: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.734, -3.606, 0.045, 0.082 77.863, 0.356, 10.907, -32.8, 8.0s [best-energy-ok] ID 14-22: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.575, -3.681, 0.039, 0.091 ID 15-23: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.574, -3.681, 0.037, 0.059 ID 16-24: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.660, -3.653, 0.045, 0.078 ID 17-25: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.571, -3.573, 0.042, 0.078 ID 18-26: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.568, -3.680, 0.036, 0.081 ID 19-29: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.574, -3.680, 0.038, 0.062 ID 20-30: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.634, -3.679, 0.047, 0.080 ID 21-31: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.720, -3.606, 0.043, 0.050 80.576, 0.311, 11.680, -34.1, 8.2s ID 22-32: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.657, -3.653, 0.044, 0.097 ID 23-33: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.693, -3.584, 0.048, 0.076 ID 24-35: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.740, -3.606, 0.044, 0.086 79.945, 0.321, 11.498, -33.8, 4.7s ID 25-37: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.634, -3.679, 0.048, 0.038 ID 26-39: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.635, -3.678, 0.047, 0.098 ID 27-40: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.633, -3.679, 0.049, 0.060 ID 28-41: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.724, -3.607, 0.043, 0.080 80.092, 0.319, 11.541, -33.9, 32.6s ID 29-42: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.571, -3.680, 0.039, 0.076 ID 30-43: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.691, -3.582, 0.046, 0.061 ID 31-45: * 20 9 84 P42/m 4.46 8k 4j 2f 2a 4j , vol=482.5 ų 0.576, -3.681, 0.040, 0.063 Metrics: Wr=77.8629, R2=0.3562, Chi2=10.9071, score=-32.7923, accepted=False, E=-3.6062, dE=0.0746 Final refinement results: Wr=77.8629, R2=0.3562, Chi2=10.9071 Best structure saved to 0510/cifs/Match_As4Mg_84.cif [Pair 2/26] vol=482.5 ų, spg=92, dims= 5.474 16.103: 1 WP choices. WP #1: spg=92, count=2, dof=7, n_wps=3, wyckoff=[['8b', '8b'], ['4a']] ID 32-1: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.674, -4.031, 0.002, 0.078 ID 33-2: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.692, -4.028, 0.014, 0.089 ID 34-3: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.722, -3.980, 0.003, 0.080 89.381, 0.152, 14.373, -38.4, 1.9s [best-energy-ok] ID 35-4: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.742, -3.982, 0.000, 0.051 87.820, 0.181, 13.875, -37.6, 2.7s [best-energy-ok] ID 36-5: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.807, -4.033, 0.000, 0.082 84.174, 0.248, 12.747, -35.8, 3.3s [best-energy-ok] ID 37-6: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.637, -4.033, 0.003, 0.070 ID 38-7: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.641, -4.037, 0.008, 0.071 ID 39-9: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.514, -3.995, 0.005, 0.065 ID 40-10: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.644, -4.038, 0.006, 0.093 ID 41-12: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.694, -3.989, 0.003, 0.065 ID 42-13: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.874, -4.227, 0.010, 0.394 56.882, 0.656, 5.821, -22.9, 1.7s [best-energy-ok] ID 43-14: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.673, -3.984, 0.002, 0.049 ID 44-15: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.899, -4.248, 0.009, 0.076 4.424, 0.998, 0.035, -0.3, 4.4s [best-energy-ok] ID 45-16: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.655, -4.026, 0.022, 0.058 ID 46-17: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.809, -4.042, 0.002, 0.039 85.533, 0.223, 13.162, -36.5, 5.8s ID 47-18: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.588, -4.037, 0.001, 0.046 ID 48-19: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.696, -3.990, 0.005, 0.076 ID 49-20: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.398, -3.968, 0.011, 0.057 ID 50-21: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.570, -4.022, 0.006, 0.092 ID 51-22: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.510, -3.989, 0.004, 0.080 ID 52-23: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.617, -4.001, 0.028, 0.230 ID 53-24: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.654, -4.036, 0.015, 0.068 ID 54-25: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.669, -4.037, 0.006, 0.074 ID 55-27: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.795, -4.043, 0.000, 0.049 87.410, 0.189, 13.746, -37.4, 5.8s ID 56-28: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.591, -4.040, 0.010, 0.070 ID 57-29: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.706, -4.038, 0.005, 0.090 91.051, 0.120, 14.915, -39.2, 2.1s ID 58-30: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.861, -4.141, 0.011, 0.282 64.247, 0.562, 7.426, -26.3, 2.3s ID 59-31: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.614, -4.030, 0.005, 0.061 ID 60-32: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.956, -4.112, 0.007, 0.229 27.400, 0.920, 1.351, -9.8, 8.5s ID 61-34: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.599, -4.042, 0.015, 0.092 ID 62-35: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.593, -3.942, 0.008, 0.071 ID 63-37: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.518, -3.925, 0.001, 0.065 ID 64-39: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.461, -3.939, 0.005, 0.077 ID 65-41: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.848, -4.225, 0.012, 0.196 61.410, 0.600, 6.785, -25.0, 1.9s ID 66-42: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.570, -3.954, 0.002, 0.083 ID 67-43: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.659, -3.962, 0.002, 0.066 ID 68-44: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.639, -3.980, 0.009, 0.064 ID 69-45: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.488, -4.029, 0.001, 0.101 ID 70-46: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.634, -4.026, 0.020, 0.060 ID 71-47: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.632, -4.032, 0.006, 0.068 ID 72-48: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.702, -4.048, 0.003, 0.088 84.098, 0.249, 12.724, -35.8, 2.9s ID 73-49: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.798, -4.043, 0.001, 0.073 86.987, 0.196, 13.613, -37.2, 7.7s ID 74-50: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.644, -3.999, 0.010, 0.079 ID 75-52: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.813, -4.026, 0.018, 0.065 66.208, 0.535, 7.886, -27.3, 3.8s ID 76-53: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.911, -4.250, 0.010, 0.059 4.272, 0.998, 0.033, -0.2, 3.9s [best-energy-ok] ID 77-54: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.590, -4.035, 0.025, 0.084 ID 78-55: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.791, -4.038, 0.001, 0.145 87.281, 0.191, 13.705, -37.4, 7.8s ID 79-57: * 20 9 92 P41212 4.46 8b 8b 4a , vol=482.5 ų 0.750, -4.007, 0.004, 0.063 90.422, 0.132, 14.709, -38.9, 2.5s Metrics: Wr=4.2715, R2=0.9981, Chi2=0.0328, score=-0.2181, accepted=True, E=-4.2495, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.2715, R2=0.9981, Chi2=0.0328 Best structure saved to 0510/cifs/Match_As4Mg_92.cif Accepted solution: spg=92, Wr=4.2715, R2=0.9981, Chi2=0.0328, score=-0.2181, E=-4.2495, dE=0.0000, Good fit found early: spg=92, R2=0.9981, Chi2=0.0328, dE_global=0.0000. Stopping search after pair 2/26 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 19.0s 2) Structure inference: 13m 35.9s Total: 18m 54.8s Best solution: spg=92, Wr=4.2715, R2=0.9981, Chi2=0.0328, score=-0.2181, E=-4.2495, dE=0.0000, Return best result in spg=92. Best inferred-SG score observed: -0.2181