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Er5Ni2Te2_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEr5Ni2Te2
Crystal Systemorthorhombic
Input SG63
Solved SG14
R20.3585
Chi219.4658
Rwp/Wr78.1517
Statusbest_result
Valid Structures1525
Candidates82
Total Time15h 23m 58.0s
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Search Details

Phase 1 SGs79
Phase 2 Pairs24
Refined Structures450
Refine Failures134
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1441-127: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.705, -4.875, 0.062, 0.087
ID 1442-130: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.628, -5.107, 0.017, 0.082
ID 1443-131: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.874, -5.107, 0.013, 0.085 75.031,  0.409, 17.942, -33.0, 9.9s
ID 1444-132: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.470, -3.926, 0.065, 0.082
ID 1445-133: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.686, -4.533, 0.013, 0.392
ID 1446-134: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.782, -2.776, 0.029, 0.297 76.290,  0.389, 18.550, -33.6, 19.1s
ID 1447-135: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.718, -4.959, 0.027, 0.068
ID 1448-136: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.878, -5.107, 0.014, 0.085 74.192,  0.422, 17.543, -32.6, 10.8s
ID 1449-138: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.615, -3.606, 0.003, 0.091
ID 1450-139: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.821, -5.083, 0.006, 0.080 76.623,  0.383, 18.712, -33.8, 51.9s
ID 1451-140: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.797, -5.027, 0.027, 0.079 90.499,  0.140, 26.103, -41.2, 6.3s
ID 1452-142: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.688, -5.102, 0.017, 0.091
ID 1453-143: * 36  18   62 Pnma           9.16 8d 8d 4c 8d 4c 4c ,  vol=876.4 Å³ 0.677, -5.103, 0.017, 0.068
WP #8: spg=62, count=2, dof=15, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['4c', '4c'], ['8d']]
ID 1454-3: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.994, -5.338, 0.003, 0.095  3.098,  0.999,  0.031, 0.3, 8.0s
ID 1455-4: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.573, -5.088, 0.023, 0.408
ID 1456-6: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.893, -5.153, 0.015, 0.080 67.946,  0.515, 14.714, -29.3, 35.9s
ID 1457-8: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.645, -3.079, 0.011, 0.086
ID 1458-15: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.710, -4.933, 0.012, 0.068
ID 1459-16: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.696, -5.158, 0.018, 0.075
ID 1460-18: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.800, -5.026, 0.017, 0.052 76.818,  0.380, 18.807, -33.9, 4.3s
ID 1461-19: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.901, -4.864, 0.010, 0.079 66.970,  0.529, 14.294, -28.9, 32.6s
ID 1462-21: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.911, -5.032, 0.013, 0.048 62.752,  0.586, 12.550, -26.7, 4.7s
ID 1463-23: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.743, -4.966, 0.016, 0.086
ID 1464-24: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.630, -3.552, 0.018, 0.088
  Refinement failed; continuing search without refined metrics.
ID 1465-25: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.922, -4.823, 0.033, 0.088 [refine-failed]
ID 1466-29: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.993, -5.339, 0.003, 0.061  3.088,  0.999,  0.030, 0.3, 13.4s
ID 1467-30: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.755, -5.150, 0.012, 0.063
  Refinement failed; continuing search without refined metrics.
ID 1468-31: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.813, -5.233, 0.024, 0.081 [refine-failed]
ID 1469-33: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.776, -5.150, 0.013, 0.086
ID 1470-34: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.632, -4.571, 0.045, 0.064
ID 1471-37: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.670, -5.089, 0.042, 0.084
ID 1472-38: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.933, -5.109, 0.012, 0.075 55.501,  0.676,  9.817, -23.1, 9.0s
ID 1473-43: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.933, -5.109, 0.012, 0.076 55.415,  0.677,  9.787, -23.1, 5.2s
ID 1474-44: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.707, -5.222, 0.021, 0.065
ID 1475-45: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.805, -4.946, 0.011, 0.085 83.044,  0.276, 21.979, -37.2, 5.0s
ID 1476-46: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.873, -5.145, 0.015, 0.088 69.427,  0.494, 15.362, -30.1, 25.1s
ID 1477-52: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.721, -5.054, 0.012, 0.091
ID 1478-57: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.612, -4.400, 0.047, 0.073
ID 1479-60: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.993, -5.338, 0.003, 0.086  3.088,  0.999,  0.030, 0.3, 8.1s
ID 1480-61: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.668, -5.224, 0.018, 0.083
ID 1481-62: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.738, -4.966, 0.016, 0.074
ID 1482-63: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.691, -5.159, 0.019, 0.075
  Refinement failed; continuing search without refined metrics.
ID 1483-71: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.881, -5.000, 0.040, 0.072 [refine-failed]
ID 1484-73: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.769, -5.015, 0.040, 0.089
ID 1485-75: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.883, -4.939, 0.011, 0.089 64.902,  0.558, 13.425, -27.8, 8.8s
ID 1486-76: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.673, -5.085, 0.041, 0.092
ID 1487-77: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.990, -5.336, 0.004, 0.077  3.131,  0.999,  0.031, 0.2, 8.8s
ID 1488-78: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.531, -4.073, 0.072, 0.068
ID 1489-82: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.724, -5.137, 0.012, 0.064
ID 1490-83: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.713, -4.934, 0.010, 0.093
ID 1491-84: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.991, -5.337, 0.003, 0.072  3.090,  0.999,  0.030, 0.3, 8.8s
ID 1492-85: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.882, -5.133, 0.013, 0.081 66.847,  0.531, 14.242, -28.8, 35.7s
ID 1493-86: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.764, -5.151, 0.013, 0.050
ID 1494-87: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.780, -5.149, 0.014, 0.085
  Refinement failed; continuing search without refined metrics.
ID 1495-90: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.923, -4.825, 0.031, 0.080 [refine-failed]
ID 1496-93: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.757, -5.023, 0.017, 0.053
ID 1497-94: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.899, -5.035, 0.015, 0.077 64.137,  0.568, 13.110, -27.4, 34.3s
ID 1498-95: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.762, -4.924, 0.016, 0.089
ID 1499-97: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.701, -5.158, 0.019, 0.069
ID 1500-102: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.825, -5.236, 0.024, 0.080 73.332,  0.435, 17.139, -32.1, 18.1s
ID 1501-103: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.449, -3.774, 0.083, 0.079
ID 1502-104: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.757, -5.151, 0.012, 0.055
ID 1503-106: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.769, -5.015, 0.040, 0.079
ID 1504-107: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.899, -5.036, 0.016, 0.079 64.351,  0.565, 13.198, -27.5, 54.4s
ID 1505-109: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.861, -5.142, 0.016, 0.064 70.638,  0.476, 15.903, -30.7, 21.5s
  Refinement failed; continuing search without refined metrics.
ID 1506-110: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.786, -4.905, 0.023, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1507-111: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.829, -5.092, 0.031, 0.071 [refine-failed]
ID 1508-112: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.891, -5.109, 0.010, 0.086 65.452,  0.550, 13.653, -28.1, 38.3s
ID 1509-116: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.905, -5.034, 0.014, 0.094 64.232,  0.567, 13.149, -27.5, 48.5s
ID 1510-118: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.406, -5.379, 0.002, 0.053
ID 1511-119: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.905, -5.084, 0.013, 0.416 62.737,  0.587, 12.544, -26.7, 24.3s
ID 1512-121: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.883, -4.922, 0.018, 0.091 71.805,  0.458, 16.433, -31.3, 33.1s
ID 1513-122: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.749, -5.145, 0.003, 0.082
ID 1514-123: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.914, -5.029, 0.011, 0.072 61.857,  0.598, 12.195, -26.3, 3.5s
ID 1515-125: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.709, -5.225, 0.022, 0.092
ID 1516-129: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.770, -5.150, 0.012, 0.093
ID 1517-130: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.401, -5.284, 0.005, 0.082
ID 1518-132: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.536, -4.069, 0.071, 0.077
ID 1519-134: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.732, -5.230, 0.021, 0.099
ID 1520-136: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.941, -4.897, 0.013, 0.076 63.587,  0.575, 12.886, -27.1, 42.4s
ID 1521-137: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.991, -5.333, 0.003, 0.252  3.120,  0.999,  0.031, 0.2, 8.7s
ID 1522-139: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.991, -5.335, 0.004, 0.088  3.087,  0.999,  0.030, 0.3, 8.4s
ID 1523-141: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.714, -5.096, 0.017, 0.093
ID 1524-142: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.758, -5.149, 0.014, 0.092
ID 1525-143: * 36  18   62 Pnma           9.16 8d 8d 4c 4c 4c 8d ,  vol=876.4 Å³ 0.993, -5.339, 0.003, 0.037  3.088,  0.999,  0.030, 0.3, 9.6s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 05.7s
  2) Structure inference: 15h 13m 52.3s
  Total: 15h 23m 58.0s
No acceptance; return best result in spg=14
Best inferred-SG score observed: -34.6160