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Cl6O2TlW2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl6O2TlW2
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.5818
Chi24.2566
Rwp/Wr63.0476
Statusbest_result
Valid Structures1500
Candidates54
Total Time15h 49m 47.9s
Search Details
Phase 1 SGs14
Phase 2 Pairs6
Refined Structures896
Refine Failures21
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1416-135: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.858, -4.463, 0.006, 0.094 58.898, 0.635, 3.715, -23.3, 11.6s ID 1417-136: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.771, -4.591, 0.001, 0.083 95.171, 0.047, 9.699, -39.9, 14.9s ID 1418-137: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.695, -4.728, 0.005, 0.070 ID 1419-138: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.726, -4.396, 0.021, 0.073 ID 1420-140: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.818, -4.336, 0.015, 0.479 71.826, 0.457, 5.525, -29.1, 10.5s ID 1421-141: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.593, -4.672, 0.008, 0.068 ID 1422-142: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.862, -4.406, 0.015, 0.333 57.382, 0.654, 3.526, -22.7, 27.0s ID 1423-144: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.676, -4.417, 0.023, 0.368 ID 1424-145: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.926, -4.518, 0.014, 0.086 90.366, 0.141, 8.745, -37.7, 30.6s ID 1425-147: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.748, -4.673, 0.009, 0.090 79.835, 0.329, 6.825, -32.8, 15.4s ID 1426-148: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.901, -4.765, 0.012, 0.092 56.618, 0.663, 3.433, -22.3, 23.3s ID 1427-149: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.890, -4.472, 0.029, 0.177 57.237, 0.655, 3.508, -22.6, 11.6s ID 1428-150: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.760, -4.532, 0.019, 0.097 94.522, 0.060, 9.567, -39.6, 15.0s ID 1429-153: * 22 20 5 C2 4.80 4c 4c 4c 4c 2b 4c , vol=565.7 ų 0.698, -4.028, 0.002, 0.072 Metrics: Wr=63.0476, R2=0.5818, Chi2=4.2566, score=-25.1977, accepted=False, E=-4.8529, dE=0.0958 Final refinement results: Wr=63.0476, R2=0.5818, Chi2=4.2566 Best structure saved to 0518/cifs/Match_Cl6O2TlW2_5.cif WP #2: spg=5, count=1, dof=15, n_wps=7, wyckoff=[['4c', '4c', '4c'], ['2b', '2a'], ['2b'], ['4c']] ID 1430-1: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.683, -4.139, 0.036, 0.092 ID 1431-2: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.912, -4.506, 0.029, 0.071 92.955, 0.091, 9.253, -38.9, 17.5s ID 1432-3: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.824, -4.375, 0.024, 0.076 94.796, 0.054, 9.623, -39.8, 10.1s ID 1433-4: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.698, -4.497, 0.004, 0.052 ID 1434-8: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.808, -4.589, 0.013, 0.067 59.388, 0.629, 3.777, -23.6, 12.9s ID 1435-9: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.768, -4.430, 0.028, 0.068 ID 1436-10: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.846, -4.689, 0.022, 0.062 88.404, 0.178, 8.369, -36.8, 50.6s ID 1437-11: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.699, -4.085, 0.016, 0.070 Refinement failed; continuing search without refined metrics. ID 1438-12: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.831, -4.517, 0.016, 0.063 [refine-failed] ID 1439-14: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.569, -4.199, 0.046, 0.097 ID 1440-18: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.881, -4.282, 0.040, 0.086 91.670, 0.116, 8.999, -38.3, 17.5s ID 1441-19: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.694, -4.257, 0.001, 0.085 ID 1442-25: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.800, -4.649, 0.012, 0.055 58.601, 0.639, 3.677, -23.2, 11.0s ID 1443-26: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.926, -4.512, 0.027, 0.094 59.018, 0.634, 3.730, -23.4, 24.4s ID 1444-30: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.845, -4.513, 0.027, 0.076 58.038, 0.646, 3.607, -23.0, 17.2s ID 1445-32: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.801, -4.562, 0.003, 0.073 91.589, 0.117, 8.983, -38.3, 59.3s ID 1446-34: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.738, -4.308, 0.003, 0.091 ID 1447-35: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.896, -4.594, 0.024, 0.079 51.528, 0.721, 2.843, -20.1, 13.5s ID 1448-36: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.927, -4.515, 0.025, 0.053 59.187, 0.631, 3.751, -23.5, 22.7s ID 1449-37: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.674, -4.554, 0.017, 0.070 ID 1450-39: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.734, -4.642, 0.010, 0.090 78.698, 0.348, 6.632, -32.3, 29.7s ID 1451-40: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.850, -4.331, 0.024, 0.080 93.395, 0.082, 9.341, -39.1, 10.8s ID 1452-44: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.736, -4.232, 0.005, 0.074 ID 1453-45: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.929, -4.539, 0.020, 0.097 56.308, 0.666, 3.395, -22.2, 37.3s ID 1454-46: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.622, -4.316, 0.022, 0.082 ID 1455-47: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.746, -4.503, 0.004, 0.074 95.366, 0.043, 9.739, -40.0, 19.1s ID 1456-48: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.624, -4.502, 0.000, 0.096 ID 1457-49: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.889, -4.610, 0.008, 0.046 55.462, 0.676, 3.294, -21.8, 9.8s ID 1458-53: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.908, -4.495, 0.031, 0.080 58.668, 0.638, 3.686, -23.2, 23.8s ID 1459-54: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.784, -4.518, 0.024, 0.084 80.002, 0.327, 6.854, -32.9, 12.4s ID 1460-55: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.895, -4.349, 0.009, 0.196 58.121, 0.645, 3.617, -23.0, 16.9s ID 1461-56: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.913, -4.603, 0.016, 0.055 17.766, 0.967, 0.338, -5.7, 16.7s ID 1462-57: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.695, -4.505, 0.000, 0.092 ID 1463-58: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.638, -3.672, 0.040, 0.087 ID 1464-59: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.828, -4.679, 0.010, 0.076 80.809, 0.313, 6.993, -33.3, 9.9s ID 1465-61: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.551, -4.342, 0.034, 0.074 ID 1466-62: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.611, -4.534, 0.002, 0.092 ID 1467-63: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.903, -4.554, 0.011, 0.086 93.079, 0.088, 9.278, -39.0, 25.0s ID 1468-67: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.717, -4.243, 0.018, 0.071 ID 1469-68: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.846, -4.688, 0.023, 0.070 92.902, 0.092, 9.242, -38.9, 33.3s ID 1470-73: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.790, -4.467, 0.006, 0.075 94.702, 0.056, 9.604, -39.7, 7.6s ID 1471-74: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.877, -4.612, 0.006, 0.098 56.890, 0.659, 3.466, -22.5, 10.9s ID 1472-75: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.818, -4.502, 0.002, 0.188 90.124, 0.145, 8.698, -37.6, 19.1s Refinement failed; continuing search without refined metrics. ID 1473-76: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.701, -4.506, 0.000, 0.088 [refine-failed] ID 1474-78: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.692, -4.299, 0.027, 0.074 ID 1475-82: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.765, -4.458, 0.029, 0.178 88.281, 0.180, 8.346, -36.7, 21.8s ID 1476-83: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.918, -4.228, 0.003, 0.074 17.033, 0.969, 0.311, -5.4, 16.2s ID 1477-89: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.883, -4.296, 0.037, 0.077 81.478, 0.301, 7.109, -33.6, 33.0s ID 1478-90: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.783, -4.517, 0.022, 0.080 86.118, 0.220, 7.942, -35.7, 7.6s ID 1479-91: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.811, -4.682, 0.008, 0.065 73.363, 0.434, 5.763, -29.8, 19.4s ID 1480-92: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.880, -4.275, 0.026, 0.065 55.752, 0.673, 3.328, -22.0, 28.8s ID 1481-93: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.928, -4.331, 0.024, 0.085 93.608, 0.078, 9.383, -39.2, 21.9s ID 1482-94: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.655, -4.538, 0.009, 0.086 ID 1483-96: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.931, -4.461, 0.027, 0.087 55.396, 0.677, 3.286, -21.8, 28.7s ID 1484-98: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.724, -4.381, 0.003, 0.077 ID 1485-100: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.739, -4.511, 0.020, 0.071 92.375, 0.102, 9.138, -38.6, 13.8s ID 1486-102: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.792, -4.441, 0.021, 0.078 95.149, 0.047, 9.695, -39.9, 8.0s ID 1487-103: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.700, -4.508, 0.001, 0.052 93.534, 0.079, 9.368, -39.2, 29.9s ID 1488-104: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.803, -4.206, 0.033, 0.098 92.300, 0.104, 9.123, -38.6, 20.4s ID 1489-107: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.734, -4.669, 0.015, 0.077 87.025, 0.203, 8.110, -36.1, 7.7s ID 1490-109: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.742, -4.502, 0.004, 0.197 95.428, 0.042, 9.752, -40.1, 16.0s ID 1491-111: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.877, -4.603, 0.011, 0.082 57.599, 0.651, 3.553, -22.8, 6.8s ID 1492-112: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.785, -4.442, 0.022, 0.084 92.320, 0.103, 9.127, -38.6, 8.4s ID 1493-114: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.675, -4.243, 0.018, 0.054 ID 1494-116: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.611, -4.504, 0.002, 0.096 ID 1495-117: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.736, -4.432, 0.020, 0.083 ID 1496-118: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.760, -4.674, 0.010, 0.099 84.102, 0.256, 7.574, -34.8, 11.3s ID 1497-119: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.843, -4.681, 0.010, 0.085 79.862, 0.329, 6.830, -32.8, 9.8s ID 1498-120: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.814, -4.682, 0.008, 0.067 80.424, 0.319, 6.926, -33.1, 13.4s ID 1499-126: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.699, -4.249, 0.002, 0.099 ID 1500-129: * 22 19 5 C2 4.80 4c 4c 4c 2b 2a 2b 4c , vol=565.7 ų 0.883, -4.560, 0.007, 0.088 65.435, 0.549, 4.585, -26.3, 10.3s Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 06.1s 2) Structure inference: 15h 34m 41.8s Total: 15h 49m 47.9s No acceptance; return best result in spg=12 Best inferred-SG score observed: -6.0356