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Mo6Se8Sm_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMo6Se8Sm
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9987
Chi20.0393
Rwp/Wr3.5486
Statusaccepted
Valid Structures141
Candidates4
Total Time1h 1m 24.9s
Search Details
Phase 1 SGs79
Phase 2 Pairs4
Refined Structures73
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 57-62: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.882, -6.774, 0.002, 0.070 56.605, 0.661, 10.005, -23.7, 1.8s ID 58-63: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.882, -6.772, 0.005, 0.068 57.206, 0.653, 10.218, -23.9, 2.1s ID 59-65: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.912, -6.610, 0.033, 0.073 75.838, 0.391, 17.958, -33.3, 3.0s ID 60-67: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.885, -6.773, 0.001, 0.151 56.217, 0.665, 9.868, -23.5, 2.2s ID 61-68: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.990, -7.226, 0.003, 0.100 3.666, 0.999, 0.042, 0.0, 4.1s ID 62-70: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.768, -6.563, 0.012, 0.090 ID 63-71: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.854, -6.610, 0.025, 0.076 65.796, 0.542, 13.517, -28.2, 6.9s ID 64-72: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.596, -6.705, 0.076, 0.072 ID 65-73: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.866, -6.612, 0.028, 0.091 66.732, 0.528, 13.905, -28.7, 5.6s ID 66-74: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.511, -6.610, 0.121, 0.026 ID 67-75: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.990, -7.223, 0.001, 0.249 3.666, 0.999, 0.042, 0.0, 4.1s ID 68-77: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.874, -6.285, 0.043, 0.087 85.954, 0.218, 23.068, -38.7, 13.1s ID 69-79: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.911, -6.475, 0.044, 0.086 78.431, 0.349, 19.207, -34.7, 3.1s ID 70-80: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.913, -6.610, 0.033, 0.094 75.200, 0.401, 17.657, -33.0, 2.8s ID 71-81: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.759, -6.612, 0.070, 0.065 ID 72-83: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.775, -6.611, 0.037, 0.081 ID 73-84: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.874, -6.773, 0.001, 0.242 57.103, 0.655, 10.181, -23.9, 2.1s ID 74-85: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.989, -7.227, 0.000, 0.074 3.659, 0.999, 0.042, 0.0, 4.2s ID 75-87: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.812, -6.577, 0.043, 0.096 72.257, 0.447, 16.302, -31.5, 11.9s ID 76-88: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.598, -6.705, 0.075, 0.094 ID 77-89: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.989, -7.227, 0.002, 0.074 3.669, 0.999, 0.042, 0.0, 3.5s ID 78-90: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.775, -6.612, 0.041, 0.078 ID 79-91: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.866, -6.609, 0.028, 0.093 66.071, 0.538, 13.630, -28.3, 4.2s ID 80-92: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.877, -6.774, 0.002, 0.090 56.603, 0.661, 10.004, -23.7, 1.8s ID 81-94: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.882, -6.773, 0.004, 0.080 57.111, 0.655, 10.184, -23.9, 2.1s ID 82-96: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.988, -7.227, 0.000, 0.073 3.549, 0.999, 0.039, 0.1, 4.5s [best-energy-ok] ID 83-97: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.595, -6.705, 0.076, 0.047 ID 84-99: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.912, -6.610, 0.034, 0.086 76.108, 0.387, 18.086, -33.5, 2.9s ID 85-100: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.825, -6.629, 0.010, 0.068 85.032, 0.234, 22.576, -38.2, 33.7s ID 86-101: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.991, -7.226, 0.002, 0.096 3.594, 0.999, 0.040, 0.1, 3.9s ID 87-102: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.883, -6.774, 0.001, 0.083 56.219, 0.665, 9.868, -23.5, 2.0s ID 88-104: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.609, -6.427, 0.027, 0.283 ID 89-107: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.989, -7.227, 0.000, 0.085 3.816, 0.998, 0.045, -0.0, 4.3s ID 90-108: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.834, -6.604, 0.020, 0.084 64.229, 0.563, 12.881, -27.4, 12.0s ID 91-109: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.776, -6.610, 0.028, 0.087 ID 92-110: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.789, -6.562, 0.053, 0.278 76.809, 0.375, 18.421, -33.8, 18.8s ID 93-111: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.777, -6.612, 0.043, 0.094 ID 94-113: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.728, -6.630, 0.054, 0.310 ID 95-114: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.776, -6.612, 0.039, 0.089 ID 96-116: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.985, -7.226, 0.001, 0.092 3.579, 0.999, 0.040, 0.1, 4.8s ID 97-119: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.986, -7.226, 0.001, 0.080 3.595, 0.999, 0.040, 0.1, 4.2s ID 98-123: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.989, -7.227, 0.000, 0.088 3.595, 0.999, 0.040, 0.1, 4.3s ID 99-124: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.704, -6.543, 0.063, 0.189 ID 100-125: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.827, -6.628, 0.011, 0.083 85.463, 0.227, 22.805, -38.4, 30.0s ID 101-128: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.848, -6.584, 0.029, 0.241 64.838, 0.555, 13.126, -27.7, 2.7s ID 102-130: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.775, -6.612, 0.050, 0.048 ID 103-131: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.458, -5.924, 0.007, 0.067 ID 104-134: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.778, -6.612, 0.050, 0.158 ID 105-136: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.734, -6.208, 0.069, 0.048 ID 106-138: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.839, -6.583, 0.032, 0.091 66.186, 0.536, 13.678, -28.4, 3.8s ID 107-140: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.613, -6.700, 0.071, 0.143 ID 108-142: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.990, -7.226, 0.001, 0.080 3.598, 0.999, 0.040, 0.1, 3.5s ID 109-143: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.687, -6.064, 0.063, 0.064 ID 110-147: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.882, -6.774, 0.001, 0.083 56.126, 0.666, 9.836, -23.4, 2.5s ID 111-148: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.765, -6.612, 0.067, 0.089 ID 112-150: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.669, -5.879, 0.007, 0.091 ID 113-153: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.990, -7.227, 0.000, 0.077 3.651, 0.999, 0.042, 0.0, 4.0s ID 114-155: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.595, -6.704, 0.076, 0.055 ID 115-156: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.833, -6.325, 0.041, 0.086 84.651, 0.241, 22.374, -38.0, 2.1s ID 116-157: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.520, -6.606, 0.122, 0.068 ID 117-158: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.744, -6.206, 0.066, 0.093 ID 118-160: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.986, -7.226, 0.001, 0.089 3.601, 0.999, 0.040, 0.0, 3.7s ID 119-162: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.988, -7.227, 0.001, 0.047 3.594, 0.999, 0.040, 0.1, 3.9s ID 120-169: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.845, -6.585, 0.030, 0.172 62.589, 0.585, 12.232, -26.6, 11.6s ID 121-170: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.686, -6.185, 0.108, 0.080 ID 122-172: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.864, -6.612, 0.026, 0.096 66.824, 0.527, 13.943, -28.7, 4.6s ID 123-173: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.775, -6.611, 0.037, 0.080 ID 124-174: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.987, -7.227, 0.002, 0.084 3.549, 0.999, 0.039, 0.1, 5.1s ID 125-176: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.989, -7.227, 0.002, 0.082 3.594, 0.999, 0.040, 0.1, 4.4s ID 126-179: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.779, -6.612, 0.044, 0.094 ID 127-181: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.883, -6.772, 0.005, 0.090 57.156, 0.654, 10.200, -23.9, 2.7s ID 128-186: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.884, -6.774, 0.000, 0.088 56.096, 0.667, 9.825, -23.4, 2.2s ID 129-187: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.775, -6.612, 0.056, 0.090 ID 130-191: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.757, -6.558, 0.016, 0.076 ID 131-192: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.825, -6.629, 0.010, 0.080 85.405, 0.228, 22.775, -38.4, 16.8s ID 132-193: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.675, -6.994, 0.041, 0.091 ID 133-194: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.776, -6.612, 0.050, 0.082 ID 134-198: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.839, -6.583, 0.033, 0.091 66.544, 0.531, 13.826, -28.6, 4.2s ID 135-199: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.880, -6.775, 0.001, 0.062 56.632, 0.660, 10.014, -23.7, 2.0s ID 136-201: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.882, -6.774, 0.003, 0.066 56.646, 0.660, 10.019, -23.7, 2.0s ID 137-202: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.517, -6.607, 0.122, 0.059 ID 138-203: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.847, -6.606, 0.024, 0.126 64.415, 0.561, 12.955, -27.5, 8.5s ID 139-204: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.985, -7.226, 0.001, 0.077 3.594, 0.999, 0.040, 0.1, 4.7s ID 140-205: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.520, -6.605, 0.122, 0.097 ID 141-206: * 45 9 148 R-3 7.15 18f 18f 6c 3a , vol=945.9 ų 0.988, -7.227, 0.002, 0.069 3.673, 0.999, 0.042, 0.0, 5.1s Metrics: Wr=3.5486, R2=0.9987, Chi2=0.0393, score=0.0707, accepted=True, E=-7.2268, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5486, R2=0.9987, Chi2=0.0393 Best structure saved to 0510/cifs/Match_Mo6Se8Sm_148.cif Accepted solution: spg=148, Wr=3.5486, R2=0.9987, Chi2=0.0393, score=0.0707, E=-7.2268, dE=0.0000, Good fit found early: spg=148, R2=0.9987, Chi2=0.0393, dE_global=0.0000. Stopping search after pair 2/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 56.8s 2) Structure inference: 59m 28.1s Total: 1h 1m 24.9s Best solution: spg=148, Wr=3.5486, R2=0.9987, Chi2=0.0393, score=0.0707, E=-7.2268, dE=0.0000, Return best result in spg=148. Best inferred-SG score observed: 0.0707