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ErPdSi_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaErPdSi
Crystal Systemmonoclinic
Input SG12
Solved SG33
R20.6913
Chi24.8848
Rwp/Wr54.2453
Statusbest_result
Valid Structures1502
Candidates262
Total Time10h 49m 48.4s
Search Details
Phase 1 SGs47
Phase 2 Pairs76
Refined Structures578
Refine Failures109
Reached maximum structure limit and Stop further generation.
Log Preview
Refinement failed; continuing search without refined metrics. ID 1424-34: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.851, -5.778, 0.025, 0.094 [refine-failed] ID 1425-36: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.813, -5.830, 0.009, 0.073 74.063, 0.424, 9.106, -30.8, 17.9s ID 1426-37: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.849, -5.991, 0.004, 0.065 67.589, 0.521, 7.584, -27.8, 17.6s ID 1427-38: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.568, -4.743, 0.060, 0.097 ID 1428-39: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.643, -5.669, 0.050, 0.082 ID 1429-42: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.675, -5.498, 0.055, 0.075 ID 1430-43: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.730, -5.801, 0.051, 0.063 90.814, 0.135, 13.691, -38.9, 29.2s ID 1431-44: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.620, -5.676, 0.047, 0.082 ID 1432-45: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.576, -5.818, 0.017, 0.089 ID 1433-47: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.508, -5.732, 0.043, 0.084 ID 1434-48: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.581, -5.773, 0.018, 0.076 ID 1435-49: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.570, -5.814, 0.038, 0.066 ID 1436-50: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.768, -5.849, 0.006, 0.083 91.741, 0.117, 13.972, -39.3, 22.5s ID 1437-51: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.717, -5.654, 0.040, 0.048 86.871, 0.208, 12.528, -36.9, 30.2s ID 1438-54: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.924, -5.962, 0.004, 0.074 54.109, 0.693, 4.860, -21.6, 27.6s Refinement failed; continuing search without refined metrics. ID 1439-55: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.705, -5.945, 0.014, 0.082 [refine-failed] ID 1440-56: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.783, -5.209, 0.040, 0.072 90.982, 0.131, 13.742, -38.9, 49.1s ID 1441-57: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.828, -5.578, 0.029, 0.072 74.470, 0.418, 9.206, -31.0, 31.4s ID 1442-58: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.698, -5.782, 0.019, 0.080 ID 1443-59: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.538, -5.760, 0.031, 0.074 ID 1444-60: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.668, -5.742, 0.039, 0.084 Refinement failed; continuing search without refined metrics. ID 1445-61: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.772, -5.691, 0.038, 0.096 [refine-failed] ID 1446-62: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.327, -5.576, 0.079, 0.063 ID 1447-63: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.709, -5.818, 0.018, 0.065 90.553, 0.140, 13.612, -38.7, 22.9s ID 1448-65: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.726, -5.799, 0.025, 0.078 86.722, 0.211, 12.485, -36.9, 57.8s ID 1449-66: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.533, -5.754, 0.042, 0.071 ID 1450-67: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.908, -5.770, 0.022, 0.083 56.412, 0.666, 5.283, -22.6, 11.0s ID 1451-68: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.761, -5.849, 0.007, 0.066 92.483, 0.103, 14.199, -39.7, 5.9s ID 1452-69: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.535, -5.550, 0.051, 0.130 ID 1453-70: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.568, -5.694, 0.017, 0.069 Refinement failed; continuing search without refined metrics. ID 1454-72: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.794, -5.733, 0.026, 0.066 [refine-failed] ID 1455-73: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.712, -5.752, 0.040, 0.075 89.527, 0.159, 13.306, -38.2, 44.9s ID 1456-74: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.919, -5.942, 0.015, 0.097 52.527, 0.711, 4.580, -20.9, 21.7s ID 1457-75: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.775, -5.849, 0.038, 0.074 82.336, 0.289, 11.254, -34.8, 30.6s ID 1458-77: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.630, -5.701, 0.066, 0.097 ID 1459-78: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.552, -4.621, 0.037, 0.081 ID 1460-81: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.572, -5.795, 0.037, 0.064 Refinement failed; continuing search without refined metrics. ID 1461-82: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.914, -5.747, 0.021, 0.092 [refine-failed] Refinement failed; continuing search without refined metrics. ID 1462-83: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.734, -5.666, 0.034, 0.065 [refine-failed] ID 1463-84: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.555, -4.730, 0.072, 0.068 ID 1464-86: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.554, -5.848, 0.040, 0.090 Refinement failed; continuing search without refined metrics. ID 1465-87: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.934, -5.944, 0.008, 0.073 [refine-failed] ID 1466-89: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.792, -5.733, 0.026, 0.098 64.326, 0.566, 6.869, -26.3, 40.5s ID 1467-90: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.523, -5.807, 0.044, 0.096 ID 1468-92: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.794, -5.880, 0.022, 0.072 83.419, 0.270, 11.552, -35.3, 33.0s ID 1469-93: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.712, -5.772, 0.027, 0.090 85.828, 0.227, 12.229, -36.4, 11.8s Refinement failed; continuing search without refined metrics. ID 1470-94: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.856, -5.779, 0.024, 0.047 [refine-failed] ID 1471-95: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.926, -5.962, 0.004, 0.084 53.964, 0.694, 4.834, -21.5, 21.6s ID 1472-96: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.618, -5.774, 0.014, 0.091 ID 1473-97: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.732, -5.588, 0.058, 0.093 87.747, 0.192, 12.782, -37.4, 33.7s ID 1474-99: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.817, -5.931, 0.042, 0.090 76.422, 0.387, 9.695, -31.9, 5.7s ID 1475-101: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.791, -5.864, 0.036, 0.098 85.860, 0.227, 12.238, -36.5, 12.9s ID 1476-102: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.819, -5.931, 0.043, 0.077 76.102, 0.392, 9.614, -31.8, 5.0s ID 1477-103: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.850, -5.991, 0.004, 0.081 66.664, 0.534, 7.377, -27.3, 17.9s ID 1478-105: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.901, -5.867, 0.002, 0.090 71.212, 0.468, 8.418, -29.5, 19.0s ID 1479-106: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.603, -5.775, 0.034, 0.087 ID 1480-107: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.532, -5.753, 0.043, 0.092 Refinement failed; continuing search without refined metrics. ID 1481-111: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.919, -5.884, 0.001, 0.067 [refine-failed] ID 1482-112: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.611, -5.719, 0.043, 0.088 ID 1483-113: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.757, -6.008, 0.035, 0.140 83.630, 0.266, 11.611, -35.4, 27.7s ID 1484-115: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.925, -6.020, 0.006, 0.087 54.245, 0.691, 4.885, -21.6, 29.0s [best-energy-ok] ID 1485-116: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.512, -5.731, 0.040, 0.091 ID 1486-117: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.846, -5.801, 0.015, 0.060 78.950, 0.346, 10.347, -33.1, 16.1s ID 1487-118: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.381, -4.781, 0.061, 0.093 ID 1488-120: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.756, -6.009, 0.035, 0.089 83.709, 0.265, 11.632, -35.4, 9.2s ID 1489-121: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.756, -5.802, 0.009, 0.087 85.445, 0.234, 12.120, -36.3, 57.2s ID 1490-122: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.843, -5.757, 0.020, 0.073 67.628, 0.520, 7.593, -27.8, 20.4s ID 1491-125: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.601, -5.795, 0.035, 0.084 ID 1492-126: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.942, -5.953, 0.011, 0.073 100.000, -0.314, 20.796, -44.6, 11.7s ID 1493-129: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.765, -5.782, 0.017, 0.079 85.288, 0.237, 12.076, -36.2, 40.2s ID 1494-130: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.921, -5.868, 0.003, 0.070 66.687, 0.533, 7.383, -27.4, 18.8s ID 1495-131: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.819, -5.930, 0.043, 0.091 76.186, 0.391, 9.635, -31.8, 5.4s ID 1496-134: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.530, -5.766, 0.059, 0.091 ID 1497-135: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.755, -6.009, 0.035, 0.045 83.738, 0.264, 11.640, -35.4, 10.1s ID 1498-139: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.896, -5.656, 0.042, 0.058 69.995, 0.486, 8.133, -28.9, 19.5s ID 1499-140: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.658, -5.553, 0.063, 0.071 ID 1500-142: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.491, -5.201, 0.086, 0.302 ID 1501-143: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.672, -5.731, 0.026, 0.082 ID 1502-144: * 24 21 33 Pna21 8.90 4a 4a 4a 4a 4a 4a , vol=450.2 ų 0.503, -4.575, 0.037, 0.142 Metrics: Wr=54.2453, R2=0.6913, Chi2=4.8848, score=-21.6382, accepted=False, E=-6.0205, dE=0.0460 Final refinement results: Wr=54.2453, R2=0.6913, Chi2=4.8848 Best structure saved to 0518/cifs/Match_ErPdSi_33.cif Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 07.9s 2) Structure inference: 10h 41m 40.6s Total: 10h 49m 48.4s No acceptance; return best result in spg=8 Best inferred-SG score observed: -5.4349