Back to search page
HoMo6Se8_148
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaHoMo6Se8
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.999
Chi20.0326
Rwp/Wr3.1428
Statusaccepted
Valid Structures167
Candidates4
Total Time1h 2m 15.1s
Search Details
Phase 1 SGs82
Phase 2 Pairs4
Refined Structures98
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 83-81: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.774, -6.618, 0.061, 0.077 ID 84-83: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.778, -6.621, 0.039, 0.094 ID 85-84: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.867, -6.748, 0.006, 0.295 58.092, 0.643, 11.136, -24.5, 2.9s ID 86-85: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.978, -7.202, 0.005, 0.094 3.173, 0.999, 0.033, 0.2, 5.7s ID 87-87: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.825, -6.570, 0.034, 0.085 69.298, 0.492, 15.846, -30.1, 3.1s ID 88-88: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.584, -6.680, 0.083, 0.078 ID 89-89: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.978, -7.202, 0.003, 0.051 3.175, 0.999, 0.033, 0.2, 5.2s ID 90-90: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.784, -6.621, 0.044, 0.082 87.998, 0.181, 25.552, -40.0, 3.4s ID 91-91: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.855, -6.598, 0.026, 0.098 69.252, 0.493, 15.825, -30.1, 4.7s ID 92-92: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.878, -6.745, 0.006, 0.096 57.564, 0.650, 10.934, -24.2, 2.9s ID 93-93: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.976, -7.201, 0.004, 0.060 3.169, 0.999, 0.033, 0.2, 4.2s ID 94-94: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.875, -6.751, 0.000, 0.085 57.754, 0.647, 11.006, -24.3, 4.6s ID 95-96: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.977, -7.202, 0.005, 0.084 3.146, 0.999, 0.033, 0.2, 4.4s [best-energy-ok] ID 96-97: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.809, -6.605, 0.019, 0.089 84.632, 0.243, 23.635, -38.2, 6.0s ID 97-99: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.934, -6.640, 0.030, 0.081 71.571, 0.458, 16.903, -31.3, 3.0s ID 98-100: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.842, -6.640, 0.007, 0.072 84.808, 0.240, 23.734, -38.3, 5.2s ID 99-101: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.979, -7.201, 0.004, 0.098 3.144, 0.999, 0.033, 0.2, 4.3s [best-energy-ok] ID 100-102: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.876, -6.751, 0.001, 0.090 57.698, 0.648, 10.985, -24.3, 3.1s ID 101-104: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.620, -6.375, 0.024, 0.375 ID 102-107: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.978, -7.202, 0.004, 0.071 3.143, 0.999, 0.033, 0.2, 4.5s [best-energy-ok] ID 103-108: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.845, -6.601, 0.024, 0.081 70.135, 0.480, 16.231, -30.6, 4.3s ID 104-109: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.781, -6.621, 0.039, 0.062 87.671, 0.187, 25.363, -39.9, 3.2s ID 105-110: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.851, -6.601, 0.027, 0.068 70.573, 0.473, 16.435, -30.8, 3.9s ID 106-111: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.782, -6.621, 0.045, 0.070 87.739, 0.186, 25.402, -39.9, 3.4s ID 107-113: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.810, -6.600, 0.001, 0.077 83.800, 0.258, 23.173, -37.8, 8.8s ID 108-114: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.781, -6.621, 0.043, 0.057 87.664, 0.187, 25.359, -39.9, 3.4s ID 109-116: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.973, -7.201, 0.004, 0.093 3.168, 0.999, 0.033, 0.2, 4.5s ID 110-117: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.875, -6.744, 0.008, 0.361 57.835, 0.646, 11.038, -24.4, 9.8s ID 111-119: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.975, -7.201, 0.003, 0.076 4.117, 0.998, 0.056, -0.2, 4.7s ID 112-120: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.584, -6.680, 0.080, 0.092 ID 113-123: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.974, -7.201, 0.004, 0.068 3.169, 0.999, 0.033, 0.2, 4.3s ID 114-124: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.758, -6.555, 0.063, 0.490 ID 115-125: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.839, -6.640, 0.007, 0.089 85.257, 0.231, 23.985, -38.6, 8.7s ID 116-127: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.980, -7.201, 0.002, 0.094 3.153, 0.999, 0.033, 0.2, 4.6s ID 117-128: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.788, -6.567, 0.052, 0.075 71.768, 0.455, 16.996, -31.4, 7.7s ID 118-130: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.780, -6.621, 0.045, 0.076 ID 119-131: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.450, -5.917, 0.002, 0.066 ID 120-134: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.781, -6.620, 0.051, 0.066 87.986, 0.181, 25.545, -40.0, 2.9s ID 121-136: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.731, -6.196, 0.066, 0.092 ID 122-137: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.979, -7.201, 0.003, 0.091 3.143, 0.999, 0.033, 0.2, 4.5s [best-energy-ok] ID 123-138: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.814, -6.570, 0.042, 0.087 69.924, 0.483, 16.134, -30.5, 8.6s ID 124-139: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.874, -6.749, 0.006, 0.071 57.831, 0.646, 11.036, -24.4, 2.6s ID 125-140: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.596, -6.676, 0.076, 0.126 ID 126-142: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.980, -7.201, 0.004, 0.076 3.144, 0.999, 0.033, 0.2, 4.2s ID 127-143: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.682, -6.079, 0.065, 0.062 ID 128-147: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.875, -6.750, 0.005, 0.074 57.762, 0.647, 11.009, -24.3, 2.8s ID 129-148: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.778, -6.620, 0.052, 0.071 ID 130-150: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.837, -5.814, 0.004, 0.077 84.673, 0.242, 23.658, -38.2, 2.8s ID 131-153: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.978, -7.202, 0.004, 0.073 3.169, 0.999, 0.033, 0.2, 4.7s ID 132-154: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.974, -7.201, 0.004, 0.076 3.168, 0.999, 0.033, 0.2, 5.3s ID 133-155: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.616, -6.665, 0.077, 0.202 ID 134-156: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.748, -5.368, 0.254, 0.075 ID 135-157: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.510, -6.580, 0.124, 0.083 ID 136-158: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.728, -6.197, 0.068, 0.056 ID 137-159: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.760, -6.602, 0.072, 0.488 ID 138-160: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.976, -7.201, 0.005, 0.063 3.145, 0.999, 0.033, 0.2, 5.0s ID 139-161: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.974, -7.201, 0.003, 0.077 4.096, 0.998, 0.055, -0.2, 4.7s ID 140-162: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.977, -7.202, 0.003, 0.045 3.143, 0.999, 0.033, 0.2, 4.8s ID 141-169: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.790, -6.567, 0.052, 0.070 72.444, 0.445, 17.318, -31.8, 6.1s ID 142-170: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.711, -6.201, 0.067, 0.314 ID 143-171: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.979, -7.201, 0.003, 0.069 3.172, 0.999, 0.033, 0.2, 5.4s ID 144-172: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.857, -6.600, 0.025, 0.100 70.226, 0.479, 16.273, -30.6, 3.6s ID 145-173: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.786, -6.565, 0.054, 0.093 72.398, 0.446, 17.296, -31.7, 5.2s ID 146-174: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.978, -7.202, 0.004, 0.070 3.168, 0.999, 0.033, 0.2, 4.9s ID 147-176: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.979, -7.202, 0.003, 0.076 3.143, 0.999, 0.033, 0.2, 4.9s ID 148-177: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.584, -6.680, 0.081, 0.174 ID 149-179: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.781, -6.621, 0.037, 0.119 87.491, 0.191, 25.259, -39.8, 2.7s ID 150-181: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.877, -6.751, 0.000, 0.076 57.582, 0.649, 10.941, -24.2, 4.3s ID 151-183: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.974, -7.201, 0.001, 0.099 3.252, 0.999, 0.035, 0.2, 4.4s ID 152-185: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.671, -6.137, 0.116, 0.084 ID 153-186: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.882, -6.750, 0.002, 0.096 57.677, 0.648, 10.977, -24.3, 4.5s ID 154-187: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.780, -6.621, 0.051, 0.093 87.873, 0.184, 25.480, -40.0, 2.7s ID 155-191: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.780, -6.593, 0.013, 0.074 84.339, 0.248, 23.472, -38.1, 4.8s ID 156-192: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.840, -6.640, 0.006, 0.100 84.899, 0.238, 23.785, -38.4, 11.8s ID 157-193: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.679, -6.984, 0.036, 0.078 ID 158-194: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.781, -6.621, 0.048, 0.052 87.838, 0.184, 25.460, -40.0, 2.8s ID 159-198: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.817, -6.570, 0.037, 0.075 69.986, 0.482, 16.163, -30.5, 17.7s ID 160-199: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.872, -6.751, 0.004, 0.077 57.923, 0.645, 11.071, -24.4, 2.8s ID 161-201: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.882, -6.749, 0.006, 0.096 57.854, 0.646, 11.045, -24.4, 4.7s ID 162-202: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.497, -6.584, 0.125, 0.031 ID 163-203: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.845, -6.592, 0.024, 0.156 68.093, 0.510, 15.300, -29.5, 3.8s ID 164-204: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.974, -7.201, 0.003, 0.074 3.170, 0.999, 0.033, 0.2, 3.8s ID 165-205: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.507, -6.580, 0.125, 0.081 ID 166-206: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.977, -7.201, 0.002, 0.098 3.178, 0.999, 0.033, 0.2, 3.8s ID 167-207: * 45 9 148 R-3 7.31 3a 18f 18f 6c , vol=935.4 ų 0.584, -6.680, 0.079, 0.076 Metrics: Wr=3.1428, R2=0.9990, Chi2=0.0326, score=0.2348, accepted=True, E=-7.2014, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.1428, R2=0.9990, Chi2=0.0326 Best structure saved to 0510/cifs/Match_HoMo6Se8_148.cif Accepted solution: spg=148, Wr=3.1428, R2=0.9990, Chi2=0.0326, score=0.2348, E=-7.2014, dE=0.0003, Good fit found early: spg=148, R2=0.9990, Chi2=0.0326, dE_global=0.0003. 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 51.5s 2) Structure inference: 1h 0m 23.6s Total: 1h 2m 15.1s Best solution: spg=148, Wr=3.1428, R2=0.9990, Chi2=0.0326, score=0.2348, E=-7.2014, dE=0.0003, Return best result in spg=148. Best inferred-SG score observed: 0.2348