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Te12Th7_174
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaTe12Th7
Crystal Systemhexagonal
Input SG174
Solved SG174
R20.9987
Chi20.0202
Rwp/Wr3.4652
Statusaccepted
Valid Structures88
Candidates25
Total Time36m 19.5s
Search Details
Phase 1 SGs103
Phase 2 Pairs25
Refined Structures81
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 4-6: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.650, -5.124, 0.058, 0.099 ID 5-7: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.004, 0.091 3.566, 0.999, 0.021, 0.1, 6.0s [best-energy-ok] ID 6-8: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.943, -5.617, 0.027, 0.060 10.953, 0.987, 0.201, -2.9, 5.5s ID 7-9: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.794, -5.556, 0.057, 0.092 75.922, 0.397, 9.674, -31.7, 2.2s ID 8-10: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.742, -5.754, 0.047, 0.096 77.337, 0.374, 10.038, -32.4, 2.7s ID 9-11: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.841, -5.314, 0.057, 0.095 72.127, 0.456, 8.731, -29.9, 3.6s ID 10-12: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.879, -5.094, 0.032, 0.094 60.688, 0.615, 6.181, -24.6, 2.3s ID 11-13: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.798, -5.345, 0.053, 0.100 74.138, 0.425, 9.225, -30.9, 9.1s ID 12-15: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.902, -5.156, 0.040, 0.074 55.012, 0.683, 5.079, -22.0, 6.4s ID 13-19: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.004, 0.092 3.592, 0.999, 0.022, 0.1, 5.4s ID 14-20: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.836, -5.298, 0.029, 0.086 69.047, 0.501, 8.001, -28.5, 4.2s ID 15-21: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.822, -5.441, 0.043, 0.095 72.651, 0.448, 8.859, -30.2, 24.6s ID 16-22: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.828, -5.339, 0.085, 0.073 63.570, 0.577, 6.782, -25.9, 16.7s ID 17-24: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.818, -5.302, 0.029, 0.092 71.060, 0.472, 8.475, -29.4, 3.0s ID 18-25: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.967, -5.725, 0.025, 0.092 12.390, 0.984, 0.258, -3.5, 5.7s ID 19-26: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.912, -5.007, 0.041, 0.080 56.450, 0.667, 5.348, -22.6, 2.3s ID 20-28: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.803, -5.072, 0.040, 0.091 77.341, 0.374, 10.039, -32.4, 14.2s ID 21-29: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.731, -5.288, 0.068, 0.089 ID 22-30: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.863, -5.130, 0.040, 0.062 58.070, 0.647, 5.659, -23.4, 3.2s ID 23-31: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.803, -5.207, 0.055, 0.073 74.667, 0.417, 9.357, -31.1, 29.7s ID 24-33: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.944, -5.616, 0.028, 0.091 10.967, 0.987, 0.202, -2.9, 5.4s ID 25-36: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.871, -5.734, 0.030, 0.083 61.712, 0.601, 6.392, -25.1, 3.0s ID 26-37: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.710, -5.469, 0.060, 0.089 85.776, 0.230, 12.348, -36.4, 2.8s ID 27-39: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.859, -5.733, 0.032, 0.087 63.783, 0.574, 6.828, -26.0, 2.6s ID 28-41: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.906, -5.570, 0.050, 0.358 51.580, 0.722, 4.465, -20.4, 3.0s ID 29-45: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.865, -5.347, 0.030, 0.096 57.980, 0.648, 5.642, -23.3, 2.1s ID 30-46: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.896, -5.398, 0.029, 0.091 54.875, 0.685, 5.054, -21.9, 5.1s ID 31-48: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.905, -5.027, 0.039, 0.092 55.192, 0.681, 5.112, -22.1, 2.4s ID 32-50: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.729, -5.749, 0.053, 0.128 78.437, 0.356, 10.326, -32.9, 2.8s ID 33-51: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.900, -5.134, 0.038, 0.068 13.186, 0.982, 0.292, -3.9, 6.8s ID 34-55: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.825, -5.614, 0.067, 0.092 72.003, 0.457, 8.701, -29.9, 9.5s ID 35-56: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.826, -5.441, 0.044, 0.095 71.813, 0.460, 8.655, -29.8, 29.7s ID 36-58: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.863, -4.983, 0.052, 0.061 61.618, 0.603, 6.372, -25.0, 3.0s ID 37-59: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.750, -5.422, 0.052, 0.090 ID 38-60: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.668, -5.129, 0.071, 0.077 ID 39-62: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.910, -5.224, 0.024, 0.091 53.097, 0.705, 4.732, -21.1, 2.5s ID 40-63: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.875, -5.455, 0.029, 0.077 57.089, 0.659, 5.470, -22.9, 4.3s ID 41-64: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.947, -5.617, 0.028, 0.069 10.860, 0.988, 0.198, -2.9, 6.0s ID 42-66: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.739, -5.754, 0.048, 0.053 77.415, 0.373, 10.058, -32.4, 2.7s ID 43-68: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.987, -5.947, 0.004, 0.060 3.490, 0.999, 0.020, 0.1, 5.1s [best-energy-ok] ID 44-69: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.835, -5.122, 0.067, 0.079 75.146, 0.409, 9.477, -31.3, 7.4s ID 45-71: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.940, -5.617, 0.027, 0.093 11.129, 0.987, 0.208, -3.0, 5.9s ID 46-73: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.907, -5.154, 0.036, 0.087 56.977, 0.660, 5.448, -22.9, 2.4s ID 47-75: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.769, -5.250, 0.051, 0.090 ID 48-77: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.939, -5.184, 0.022, 0.073 11.945, 0.985, 0.239, -3.3, 5.7s ID 49-80: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.943, -5.615, 0.029, 0.211 10.973, 0.987, 0.202, -2.9, 5.2s ID 50-85: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.787, -5.738, 0.022, 0.076 68.666, 0.507, 7.913, -28.3, 31.9s ID 51-86: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.004, 0.069 3.594, 0.999, 0.022, 0.1, 4.5s ID 52-87: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.865, -5.272, 0.042, 0.071 58.501, 0.642, 5.744, -23.6, 3.0s ID 53-89: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.004, 0.094 3.520, 0.999, 0.021, 0.1, 4.4s ID 54-90: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.738, -5.753, 0.050, 0.096 77.888, 0.365, 10.181, -32.6, 2.4s ID 55-91: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.878, -5.449, 0.043, 0.100 63.495, 0.578, 6.766, -25.9, 2.7s ID 56-92: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.965, -5.725, 0.025, 0.090 12.190, 0.984, 0.249, -3.4, 6.6s ID 57-93: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.985, -5.946, 0.004, 0.089 3.599, 0.999, 0.022, 0.1, 4.8s ID 58-96: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.988, -5.941, 0.003, 0.413 3.559, 0.999, 0.021, 0.1, 4.8s ID 59-97: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.869, -5.599, 0.052, 0.098 58.026, 0.648, 5.651, -23.4, 2.4s ID 60-98: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.003, 0.096 3.550, 0.999, 0.021, 0.1, 4.7s ID 61-100: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.854, -5.375, 0.035, 0.083 60.342, 0.619, 6.111, -24.4, 2.3s ID 62-101: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.925, -5.373, 0.029, 0.099 10.078, 0.989, 0.170, -2.6, 6.5s ID 63-102: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.814, -5.616, 0.064, 0.090 73.949, 0.428, 9.178, -30.8, 2.0s ID 64-105: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.989, -5.947, 0.004, 0.094 3.465, 0.999, 0.020, 0.1, 5.3s [best-energy-ok] ID 65-107: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.742, -5.754, 0.048, 0.086 77.457, 0.372, 10.069, -32.4, 54.8s ID 66-108: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.829, -5.585, 0.058, 0.098 76.862, 0.382, 9.915, -32.2, 10.2s ID 67-111: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.901, -5.192, 0.034, 0.093 52.773, 0.709, 4.674, -21.0, 24.6s ID 68-112: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.988, -5.947, 0.004, 0.091 3.555, 0.999, 0.021, 0.1, 5.3s ID 69-113: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.942, -5.878, 0.019, 0.387 3.484, 0.999, 0.020, 0.1, 4.6s ID 70-115: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.880, -5.452, 0.043, 0.090 64.489, 0.565, 6.980, -26.3, 2.0s ID 71-116: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.987, -5.947, 0.004, 0.078 3.909, 0.998, 0.026, -0.1, 4.7s ID 72-117: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.967, -5.723, 0.024, 0.131 12.113, 0.985, 0.246, -3.4, 6.1s ID 73-119: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.942, -5.617, 0.027, 0.090 10.988, 0.987, 0.203, -3.0, 5.5s ID 74-120: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.882, -5.452, 0.042, 0.060 64.315, 0.567, 6.942, -26.3, 1.9s ID 75-121: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.960, -5.726, 0.028, 0.083 12.152, 0.985, 0.248, -3.4, 6.5s ID 76-124: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.964, -5.726, 0.026, 0.087 12.236, 0.984, 0.251, -3.5, 6.2s ID 77-126: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.910, -5.157, 0.036, 0.094 52.451, 0.712, 4.617, -20.8, 7.6s ID 78-130: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.827, -5.441, 0.043, 0.091 71.211, 0.469, 8.511, -29.5, 34.1s ID 79-131: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.832, -5.298, 0.063, 0.074 75.818, 0.398, 9.647, -31.7, 2.3s ID 80-133: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.905, -5.133, 0.039, 0.075 18.695, 0.963, 0.587, -6.2, 4.9s ID 81-135: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.907, -5.029, 0.039, 0.081 52.784, 0.708, 4.676, -21.0, 2.6s ID 82-136: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.868, -5.734, 0.031, 0.093 62.155, 0.596, 6.484, -25.3, 3.2s ID 83-138: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.929, -5.362, 0.029, 0.324 9.487, 0.991, 0.151, -2.3, 6.5s ID 84-139: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.778, -5.184, 0.068, 0.091 ID 85-141: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.913, -5.370, 0.025, 0.091 8.543, 0.992, 0.123, -2.0, 5.4s ID 86-142: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.728, -5.753, 0.050, 0.092 78.052, 0.362, 10.224, -32.7, 2.4s ID 87-143: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.798, -5.257, 0.054, 0.093 77.266, 0.375, 10.020, -32.3, 2.1s ID 88-144: * 19 14 174 P-6 8.77 3k 3k 3j 3j 3k 3j 1b , vol=597.6 ų 0.867, -5.734, 0.031, 0.089 61.926, 0.599, 6.436, -25.2, 3.0s Metrics: Wr=3.4652, R2=0.9987, Chi2=0.0202, score=0.1080, accepted=True, E=-5.9468, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.4652, R2=0.9987, Chi2=0.0202 Best structure saved to 0510/cifs/Match_Te12Th7_174.cif Accepted solution: spg=174, Wr=3.4652, R2=0.9987, Chi2=0.0202, score=0.1080, E=-5.9468, dE=0.0003, Good fit found early: spg=174, R2=0.9987, Chi2=0.0202, dE_global=0.0003. Stopping search after pair 1/25 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 39.5s 2) Structure inference: 26m 40.1s Total: 36m 19.5s Best solution: spg=174, Wr=3.4652, R2=0.9987, Chi2=0.0202, score=0.1080, E=-5.9468, dE=0.0003, Return best result in spg=174. Best inferred-SG score observed: 0.1080