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Au6Cs4S5_157
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAu6Cs4S5
Crystal Systemtrigonal
Input SG157
Solved SG157
R20.999
Chi20.0271
Rwp/Wr3.1577
Statusaccepted
Valid Structures92
Candidates2
Total Time33m 10.9s
Search Details
Phase 1 SGs63
Phase 2 Pairs2
Refined Structures90
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 8-19: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.969, -3.599, 0.001, 0.070 3.231, 0.999, 0.028, 0.2, 4.9s ID 9-20: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.974, -3.601, 0.002, 0.099 3.226, 0.999, 0.028, 0.2, 6.1s ID 10-21: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.982, -3.602, 0.001, 0.089 3.386, 0.999, 0.031, 0.1, 4.7s ID 11-22: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.839, -3.582, 0.004, 0.230 64.199, 0.567, 11.192, -27.1, 24.3s ID 12-24: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.957, -3.596, 0.001, 0.097 3.340, 0.999, 0.030, 0.2, 6.1s ID 13-29: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.971, -3.598, 0.003, 0.090 3.330, 0.999, 0.030, 0.2, 5.6s ID 14-30: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.954, -3.600, 0.001, 0.089 4.165, 0.998, 0.047, -0.2, 5.5s ID 15-31: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.961, -3.597, 0.001, 0.077 3.395, 0.999, 0.031, 0.1, 6.4s ID 16-32: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.969, -3.600, 0.002, 0.081 3.382, 0.999, 0.031, 0.1, 5.3s ID 17-33: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.972, -3.600, 0.001, 0.052 3.385, 0.999, 0.031, 0.1, 5.1s ID 18-36: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.728, -3.116, 0.000, 0.091 82.331, 0.288, 18.406, -36.2, 10.2s ID 19-38: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.960, -3.596, 0.000, 0.089 4.372, 0.998, 0.052, -0.3, 3.9s ID 20-39: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.967, -3.599, 0.001, 0.065 3.226, 0.999, 0.028, 0.2, 5.0s ID 21-41: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.977, -3.600, 0.000, 0.091 4.170, 0.998, 0.047, -0.2, 5.6s ID 22-46: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.978, -3.602, 0.000, 0.067 3.228, 0.999, 0.028, 0.2, 7.0s ID 23-51: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.985, -3.602, 0.000, 0.052 4.278, 0.998, 0.050, -0.2, 5.5s ID 24-54: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.978, -3.601, 0.002, 0.088 4.164, 0.998, 0.047, -0.2, 7.1s ID 25-59: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.736, -3.123, 0.003, 0.079 83.931, 0.260, 19.128, -37.0, 18.7s ID 26-62: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.963, -3.601, 0.002, 0.094 4.163, 0.998, 0.047, -0.2, 5.4s ID 27-65: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.976, -3.602, 0.002, 0.094 3.386, 0.999, 0.031, 0.1, 6.1s ID 28-67: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.985, -3.602, 0.001, 0.068 3.158, 0.999, 0.027, 0.2, 5.6s [best-energy-ok] ID 29-68: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.975, -3.600, 0.001, 0.098 3.183, 0.999, 0.028, 0.2, 4.2s ID 30-71: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.960, -3.601, 0.001, 0.095 4.165, 0.998, 0.047, -0.2, 6.7s ID 31-73: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.733, -3.133, 0.045, 0.171 65.619, 0.548, 11.692, -27.8, 37.4s ID 32-74: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.934, -3.598, 0.002, 0.083 3.392, 0.999, 0.031, 0.1, 6.7s ID 33-75: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.975, -3.601, 0.002, 0.086 3.380, 0.999, 0.031, 0.1, 5.7s ID 34-80: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.970, -3.599, 0.001, 0.096 3.327, 0.999, 0.030, 0.2, 4.7s ID 35-81: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.883, -2.834, 0.004, 0.258 50.055, 0.737, 6.803, -20.3, 2.9s ID 36-83: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.949, -3.580, 0.004, 0.335 5.946, 0.996, 0.096, -0.9, 6.8s ID 37-85: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.958, -3.593, 0.002, 0.174 5.945, 0.996, 0.096, -0.9, 6.1s ID 38-86: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.964, -3.599, 0.001, 0.086 4.387, 0.998, 0.052, -0.3, 6.0s ID 39-87: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.774, -3.060, 0.015, 0.084 ID 40-89: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.781, -3.057, 0.017, 0.098 58.790, 0.637, 9.385, -24.4, 16.1s ID 41-92: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.965, -3.595, 0.001, 0.098 3.403, 0.999, 0.031, 0.1, 5.7s ID 42-93: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.987, -3.603, 0.000, 0.040 3.339, 0.999, 0.030, 0.2, 7.7s ID 43-94: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.946, -3.596, 0.001, 0.076 3.392, 0.999, 0.031, 0.1, 6.4s ID 44-96: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.983, -3.602, 0.000, 0.096 3.375, 0.999, 0.031, 0.1, 5.4s ID 45-100: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.760, -3.116, 0.006, 0.087 82.706, 0.282, 18.574, -36.4, 18.0s ID 46-101: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.984, -3.603, 0.001, 0.068 3.326, 0.999, 0.030, 0.2, 4.8s ID 47-102: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.961, -3.601, 0.002, 0.075 4.178, 0.998, 0.047, -0.2, 6.7s ID 48-103: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.874, -3.590, 0.003, 0.089 58.468, 0.641, 9.283, -24.3, 3.5s ID 49-104: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.976, -3.602, 0.001, 0.080 3.375, 0.999, 0.031, 0.1, 5.2s ID 50-107: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.925, -3.597, 0.002, 0.096 3.227, 0.999, 0.028, 0.2, 6.7s ID 51-109: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.985, -3.603, 0.001, 0.063 3.383, 0.999, 0.031, 0.1, 6.8s ID 52-111: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.708, -3.155, 0.021, 0.097 73.863, 0.427, 14.815, -31.9, 35.5s ID 53-113: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.964, -3.601, 0.000, 0.080 3.285, 0.999, 0.029, 0.2, 6.8s ID 54-116: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.963, -3.601, 0.002, 0.080 4.391, 0.998, 0.052, -0.3, 5.8s ID 55-118: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.856, -2.918, 0.004, 0.073 50.793, 0.729, 7.006, -20.6, 28.9s ID 56-120: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.987, -3.601, 0.001, 0.095 3.330, 0.999, 0.030, 0.2, 6.1s ID 57-121: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.984, -3.603, 0.001, 0.062 4.260, 0.998, 0.049, -0.2, 7.4s ID 58-123: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.976, -3.602, 0.000, 0.086 3.407, 0.999, 0.032, 0.1, 8.0s ID 59-125: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.975, -3.601, 0.002, 0.098 4.394, 0.998, 0.052, -0.3, 7.1s ID 60-128: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.983, -3.603, 0.001, 0.077 4.308, 0.998, 0.050, -0.2, 5.7s ID 61-132: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.816, -3.541, 0.011, 0.075 66.605, 0.534, 12.046, -28.3, 29.5s ID 62-134: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.947, -3.599, 0.002, 0.075 5.051, 0.997, 0.069, -0.5, 13.2s ID 63-135: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.796, -3.128, 0.001, 0.091 70.157, 0.483, 13.365, -30.0, 44.7s ID 64-136: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.944, -3.599, 0.002, 0.077 4.260, 0.998, 0.049, -0.2, 6.4s ID 65-138: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.972, -3.601, 0.001, 0.058 3.378, 0.999, 0.031, 0.1, 5.5s ID 66-139: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.961, -3.597, 0.001, 0.071 4.271, 0.998, 0.050, -0.2, 5.8s ID 67-141: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.971, -3.600, 0.002, 0.059 5.041, 0.997, 0.069, -0.5, 5.0s ID 68-143: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.859, -2.916, 0.003, 0.088 50.965, 0.727, 7.053, -20.7, 29.4s ID 69-145: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.970, -3.599, 0.001, 0.073 3.740, 0.999, 0.038, -0.0, 6.3s ID 70-148: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.985, -3.602, 0.001, 0.061 3.333, 0.999, 0.030, 0.2, 6.4s ID 71-150: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.961, -3.595, 0.002, 0.188 7.096, 0.995, 0.137, -1.4, 5.7s ID 72-151: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.944, -3.600, 0.002, 0.079 4.268, 0.998, 0.049, -0.2, 5.9s ID 73-152: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.966, -3.599, 0.002, 0.100 3.229, 0.999, 0.028, 0.2, 7.0s ID 74-156: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.936, -3.599, 0.001, 0.091 3.384, 0.999, 0.031, 0.1, 6.4s ID 75-157: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.975, -3.601, 0.001, 0.083 3.332, 0.999, 0.030, 0.2, 5.6s ID 76-158: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.944, -3.592, 0.001, 0.086 3.227, 0.999, 0.028, 0.2, 6.1s ID 77-159: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.972, -3.597, 0.000, 0.243 4.393, 0.998, 0.052, -0.3, 5.9s ID 78-164: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.720, -3.169, 0.033, 0.097 70.248, 0.482, 13.400, -30.1, 41.0s ID 79-165: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.981, -3.603, 0.001, 0.063 3.381, 0.999, 0.031, 0.1, 5.7s ID 80-168: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.708, -3.155, 0.020, 0.065 74.427, 0.418, 15.042, -32.2, 15.8s ID 81-171: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.968, -3.599, 0.001, 0.083 4.321, 0.998, 0.051, -0.2, 6.4s ID 82-172: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.736, -3.126, 0.004, 0.088 83.074, 0.275, 18.740, -36.6, 20.5s ID 83-173: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.985, -3.599, 0.001, 0.085 3.223, 0.999, 0.028, 0.2, 6.6s ID 84-174: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.915, -3.596, 0.002, 0.087 3.388, 0.999, 0.031, 0.1, 6.6s ID 85-176: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.733, -3.133, 0.005, 0.449 75.352, 0.404, 15.418, -32.6, 43.5s ID 86-177: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.956, -3.596, 0.002, 0.087 4.393, 0.998, 0.052, -0.3, 5.6s ID 87-181: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.956, -3.595, 0.002, 0.098 3.230, 0.999, 0.028, 0.2, 6.9s ID 88-183: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.687, -2.923, 0.010, 0.085 ID 89-185: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.746, -3.130, 0.044, 0.249 64.878, 0.558, 11.430, -27.4, 35.3s ID 90-191: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.756, -3.119, 0.006, 0.077 83.732, 0.264, 19.038, -36.9, 26.9s ID 91-193: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.934, -2.988, 0.014, 0.081 6.337, 0.996, 0.109, -1.1, 6.9s ID 92-195: * 15 11 157 P31m 5.72 6d 3c 1a 3c 2b , vol=544.0 ų 0.889, -3.593, 0.003, 0.091 55.401, 0.678, 8.334, -22.8, 2.7s Metrics: Wr=3.1577, R2=0.9990, Chi2=0.0271, score=0.2299, accepted=True, E=-3.6023, dE=0.0009 Early stop: excellent solution found. Final refinement results: Wr=3.1577, R2=0.9990, Chi2=0.0271 Best structure saved to 0510/cifs/Match_Au6Cs4S5_157.cif Accepted solution: spg=157, Wr=3.1577, R2=0.9990, Chi2=0.0271, score=0.2299, E=-3.6023, dE=0.0009, Good fit found early: spg=157, R2=0.9990, Chi2=0.0271, dE_global=0.0009. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 34.9s 2) Structure inference: 29m 36.0s Total: 33m 10.9s Best solution: spg=157, Wr=3.1577, R2=0.9990, Chi2=0.0271, score=0.2299, E=-3.6023, dE=0.0009, Return best result in spg=157. Best inferred-SG score observed: 0.2299