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CdMo6Se8_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdMo6Se8
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9988
Chi20.0324
Rwp/Wr3.3583
Statusaccepted
Valid Structures157
Candidates3
Total Time1h 8m 05.2s
Search Details
Phase 1 SGs55
Phase 2 Pairs3
Refined Structures92
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 73-68: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.755, 0.004, 0.080 3.453, 0.999, 0.034, 0.1, 4.5s ID 74-70: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.774, -5.387, 0.088, 0.100 ID 75-71: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.785, -6.381, 0.020, 0.074 72.820, 0.441, 15.217, -31.5, 5.3s ID 76-72: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.611, -6.278, 0.051, 0.063 ID 77-73: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.783, -6.381, 0.015, 0.098 69.898, 0.485, 14.021, -30.0, 5.7s ID 78-75: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.987, -6.753, 0.001, 0.255 3.412, 0.999, 0.033, 0.1, 3.8s [best-energy-ok] ID 79-76: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.772, -6.057, 0.063, 0.069 ID 80-77: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.817, -5.983, 0.050, 0.065 85.785, 0.225, 21.119, -38.2, 4.3s ID 81-79: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.867, -6.429, 0.011, 0.071 60.030, 0.620, 10.341, -25.1, 11.6s ID 82-80: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.874, -6.269, 0.038, 0.085 72.815, 0.441, 15.216, -31.5, 8.1s ID 83-81: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.724, -6.280, 0.036, 0.142 89.529, 0.155, 23.002, -40.2, 7.3s ID 84-83: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.588, -5.939, 0.117, 0.091 ID 85-84: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.871, -6.427, 0.007, 0.415 59.058, 0.632, 10.009, -24.7, 14.5s ID 86-85: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.002, 0.091 3.404, 0.999, 0.033, 0.1, 4.4s [best-energy-ok] ID 87-88: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.599, -6.275, 0.053, 0.150 ID 88-89: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.003, 0.095 3.422, 0.999, 0.034, 0.1, 4.2s ID 89-91: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.784, -6.381, 0.016, 0.095 69.721, 0.488, 13.950, -29.9, 3.1s ID 90-92: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.870, -6.429, 0.010, 0.084 59.328, 0.629, 10.101, -24.8, 12.9s ID 91-93: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.002, 0.087 5.533, 0.997, 0.088, -0.7, 4.1s ID 92-94: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.863, -6.429, 0.010, 0.077 60.004, 0.621, 10.332, -25.1, 13.1s ID 93-96: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.867, -6.429, 0.010, 0.071 59.798, 0.623, 10.262, -25.0, 18.8s ID 94-97: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.638, -6.273, 0.050, 0.095 ID 95-99: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.872, -6.269, 0.037, 0.070 72.535, 0.446, 15.099, -31.4, 4.3s ID 96-100: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.785, -6.212, 0.001, 0.022 85.015, 0.238, 20.741, -37.8, 22.3s ID 97-101: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.004, 0.097 3.413, 0.999, 0.033, 0.1, 4.0s ID 98-102: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.871, -6.429, 0.010, 0.051 59.499, 0.627, 10.159, -24.9, 11.8s ID 99-104: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.620, -6.136, 0.089, 0.098 ID 100-108: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.788, -6.379, 0.019, 0.090 72.245, 0.450, 14.978, -31.2, 5.4s ID 101-109: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.788, -6.380, 0.018, 0.085 72.586, 0.445, 15.120, -31.4, 5.5s ID 102-110: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.784, -6.381, 0.019, 0.079 69.758, 0.487, 13.965, -30.0, 9.1s ID 103-111: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.720, -6.282, 0.039, 0.096 89.506, 0.156, 22.990, -40.2, 9.1s ID 104-113: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.621, -6.276, 0.051, 0.057 ID 105-114: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.806, -6.356, 0.018, 0.341 70.951, 0.470, 14.446, -30.6, 6.0s ID 106-116: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.756, 0.002, 0.034 3.372, 0.999, 0.033, 0.1, 3.8s [best-energy-ok] ID 107-119: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.755, 0.002, 0.068 3.360, 0.999, 0.032, 0.1, 4.0s [best-energy-ok] ID 108-120: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.599, -6.275, 0.054, 0.097 ID 109-123: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.001, 0.078 3.364, 0.999, 0.032, 0.1, 11.4s ID 110-124: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.722, -6.235, 0.046, 0.347 ID 111-125: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.789, -6.211, 0.001, 0.058 85.175, 0.235, 20.819, -37.9, 15.9s ID 112-127: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.988, -6.755, 0.004, 0.086 3.436, 0.999, 0.034, 0.1, 4.1s ID 113-128: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.805, -6.347, 0.019, 0.326 67.266, 0.523, 12.985, -28.7, 7.2s ID 114-130: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.633, -6.274, 0.049, 0.067 ID 115-131: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.697, -5.661, 0.039, 0.067 ID 116-134: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.584, -5.940, 0.119, 0.079 ID 117-136: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.725, -5.971, 0.026, 0.085 ID 118-138: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.801, -6.359, 0.015, 0.372 68.047, 0.512, 13.288, -29.1, 4.1s ID 119-139: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.871, -6.429, 0.011, 0.072 58.860, 0.635, 9.942, -24.6, 22.8s ID 120-140: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.611, -6.269, 0.051, 0.154 ID 121-142: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.002, 0.085 3.379, 0.999, 0.033, 0.1, 4.4s ID 122-143: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.680, -5.772, 0.033, 0.049 ID 123-144: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.814, -6.066, 0.049, 0.090 67.818, 0.515, 13.199, -29.0, 3.1s ID 124-147: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.871, -6.429, 0.010, 0.087 58.992, 0.633, 9.987, -24.6, 22.7s ID 125-148: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.716, -6.283, 0.043, 0.097 89.644, 0.153, 23.061, -40.2, 37.1s ID 126-150: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.783, -5.447, 0.019, 0.096 83.366, 0.268, 19.944, -36.9, 8.7s ID 127-153: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.755, 0.003, 0.077 3.424, 0.999, 0.034, 0.1, 4.2s ID 128-156: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.678, -5.106, 0.205, 0.053 ID 129-157: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.606, -6.277, 0.053, 0.078 ID 130-158: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.717, -5.971, 0.027, 0.065 ID 131-160: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.756, 0.001, 0.063 3.360, 0.999, 0.032, 0.1, 3.9s [best-energy-ok] ID 132-162: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.001, 0.077 3.358, 0.999, 0.032, 0.1, 4.4s [best-energy-ok] ID 133-168: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.870, -6.269, 0.037, 0.076 72.345, 0.448, 15.019, -31.3, 3.8s ID 134-169: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.790, -6.378, 0.018, 0.088 72.249, 0.450, 14.980, -31.2, 5.6s ID 135-170: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.769, -6.056, 0.064, 0.089 ID 136-172: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.786, -6.380, 0.017, 0.091 69.448, 0.492, 13.841, -29.8, 4.3s ID 137-173: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.788, -6.379, 0.018, 0.064 72.554, 0.445, 15.107, -31.4, 5.9s ID 138-174: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.756, 0.004, 0.082 3.398, 0.999, 0.033, 0.1, 4.0s ID 139-176: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.003, 0.082 3.395, 0.999, 0.033, 0.1, 4.1s ID 140-177: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.844, -6.197, 0.020, 0.414 69.163, 0.496, 13.727, -29.7, 4.3s ID 141-181: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.871, -6.429, 0.012, 0.083 59.273, 0.630, 10.082, -24.8, 12.5s ID 142-183: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.969, -6.743, 0.003, 0.360 3.417, 0.999, 0.034, 0.1, 4.6s ID 143-186: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.873, -6.429, 0.011, 0.086 59.061, 0.632, 10.010, -24.7, 14.2s ID 144-187: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.585, -5.939, 0.119, 0.071 ID 145-191: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.661, -5.671, 0.109, 0.352 ID 146-192: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.790, -6.212, 0.001, 0.050 85.041, 0.238, 20.754, -37.8, 2.7s ID 147-193: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.665, -6.521, 0.026, 0.061 ID 148-194: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.709, -6.284, 0.047, 0.087 89.690, 0.152, 23.085, -40.3, 23.9s ID 149-198: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.786, -6.380, 0.020, 0.073 72.665, 0.444, 15.153, -31.4, 5.4s ID 150-199: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.878, -6.428, 0.011, 0.083 58.321, 0.642, 9.761, -24.3, 25.1s ID 151-201: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.868, -6.429, 0.011, 0.044 59.723, 0.624, 10.236, -25.0, 12.2s ID 152-202: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.525, -6.254, 0.081, 0.061 ID 153-203: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.794, -6.374, 0.020, 0.136 71.468, 0.462, 14.658, -30.8, 5.3s ID 154-204: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.990, -6.756, 0.001, 0.080 3.364, 0.999, 0.032, 0.1, 10.8s ID 155-205: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.521, -6.254, 0.081, 0.075 ID 156-206: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.989, -6.755, 0.004, 0.091 3.432, 0.999, 0.034, 0.1, 3.8s ID 157-207: * 45 9 148 R-3 6.88 3a 18f 18f 6c , vol=956.2 ų 0.606, -6.277, 0.053, 0.084 Metrics: Wr=3.3583, R2=0.9988, Chi2=0.0324, score=0.1484, accepted=True, E=-6.7556, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.3583, R2=0.9988, Chi2=0.0324 Best structure saved to 0510/cifs/Match_CdMo6Se8_148.cif Accepted solution: spg=148, Wr=3.3583, R2=0.9988, Chi2=0.0324, score=0.1484, E=-6.7556, dE=0.0003, Good fit found early: spg=148, R2=0.9988, Chi2=0.0324, dE_global=0.0003. Stopping search after pair 2/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 16.9s 2) Structure inference: 1h 5m 48.3s Total: 1h 8m 05.2s Best solution: spg=148, Wr=3.3583, R2=0.9988, Chi2=0.0324, score=0.1484, E=-6.7556, dE=0.0003, Return best result in spg=148. Best inferred-SG score observed: 0.1484