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Nb3Se8W_8

Solved Structure

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Energy-R2 Fit

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FormulaNb3Se8W
Crystal Systemmonoclinic
Input SG8
Solved SG13
R20.4083
Chi210.6906
Rwp/Wr75.5894
Statusbest_result
Valid Structures1527
Candidates189
Total Time11h 40m 53.7s
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Search Details

Phase 1 SGs55
Phase 2 Pairs93
Refined Structures54
Refine Failures33
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1446-58: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.642, -5.981, 0.110, 0.099
ID 1447-59: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.454, -6.239, 0.062, 0.090
ID 1448-60: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.739, -6.058, 0.086, 0.083
ID 1449-64: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.654, -6.238, 0.073, 0.075
ID 1450-70: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.658, -6.027, 0.093, 0.098
ID 1451-72: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.663, -6.139, 0.075, 0.062
ID 1452-73: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.530, -6.011, 0.099, 0.092
ID 1453-74: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.763, -6.209, 0.070, 0.084 75.998,  0.402, 10.806, -32.0, 9.5s
ID 1454-75: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.593, -5.903, 0.104, 0.075
ID 1455-77: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.735, -5.952, 0.105, 0.358
ID 1456-79: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.623, -5.509, 0.101, 0.057
ID 1457-80: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.620, -5.968, 0.068, 0.096
ID 1458-81: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.680, -5.821, 0.092, 0.095
ID 1459-83: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.601, -5.856, 0.096, 0.097
ID 1460-84: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.706, -5.702, 0.095, 0.070
ID 1461-85: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.640, -5.926, 0.101, 0.029
ID 1462-87: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.776, -6.139, 0.097, 0.056 75.194,  0.414, 10.579, -31.6, 29.4s
ID 1463-88: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.636, -5.988, 0.087, 0.087
ID 1464-90: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.679, -6.079, 0.103, 0.081
ID 1465-91: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.621, -6.031, 0.075, 0.060
ID 1466-92: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.594, -6.140, 0.063, 0.080
ID 1467-93: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.672, -5.847, 0.095, 0.038
ID 1468-95: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.552, -5.878, 0.088, 0.076
ID 1469-96: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.655, -6.262, 0.072, 0.083
ID 1470-98: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.574, -5.863, 0.080, 0.073
ID 1471-99: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.664, -6.084, 0.084, 0.057
ID 1472-100: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.651, -5.274, 0.096, 0.071
ID 1473-101: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.642, -5.951, 0.099, 0.077
ID 1474-104: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.720, -6.227, 0.083, 0.143 88.437,  0.190, 14.634, -38.0, 10.3s
ID 1475-106: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.664, -6.176, 0.076, 0.069
ID 1476-107: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.663, -6.200, 0.068, 0.080
ID 1477-111: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.545, -5.832, 0.067, 0.087
ID 1478-112: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.453, -5.946, 0.074, 0.084
ID 1479-113: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.725, -5.885, 0.066, 0.092
ID 1480-114: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.726, -5.887, 0.064, 0.090
ID 1481-115: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.608, -6.164, 0.075, 0.108
ID 1482-117: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.712, -6.157, 0.076, 0.086 87.447,  0.208, 14.308, -37.5, 11.0s
ID 1483-119: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.555, -5.879, 0.088, 0.079
ID 1484-120: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.689, -6.242, 0.069, 0.070
ID 1485-121: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.668, -6.265, 0.067, 0.061
ID 1486-122: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.460, -6.048, 0.078, 0.075
ID 1487-123: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.597, -6.025, 0.093, 0.063
ID 1488-126: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.614, -6.131, 0.070, 0.366
ID 1489-130: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.711, -6.145, 0.080, 0.084 90.771,  0.147, 15.416, -39.2, 27.9s
ID 1490-131: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.663, -5.805, 0.107, 0.090
ID 1491-133: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.720, -6.153, 0.077, 0.075 76.077,  0.401, 10.829, -32.0, 29.0s
ID 1492-134: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.481, -6.410, 0.056, 0.060
ID 1493-135: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.701, -5.998, 0.080, 0.073
ID 1494-140: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.613, -6.165, 0.076, 0.086
ID 1495-141: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.731, -5.572, 0.105, 0.097
ID 1496-142: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.752, -6.061, 0.085, 0.077
ID 1497-144: * 24  14   12 C2/m           7.91 4i 2c 4i 4i 4i 4i 2a ,  vol=459.3 Å³ 0.689, -6.089, 0.083, 0.092
WP #2: spg=12, count=3, dof=9, n_wps=6, wyckoff=[['4i', '2a'], ['8j', '4i', '4i'], ['2c']]
WP #3: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4f', '2b'], ['8j', '4i', '4i'], ['2d']]
WP #4: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4f', '2d'], ['8j', '4i', '4i'], ['2a']]
WP #5: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4f', '2d'], ['8j', '4i', '4i'], ['2c']]
WP #6: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4e', '2d'], ['8j', '4i', '4i'], ['2c']]
WP #7: spg=12, count=2, dof=6, n_wps=7, wyckoff=[['4f', '2d'], ['4i', '4i', '4h', '4g'], ['2a']]

[Pair 32/93] vol=1104.9 Å³, spg=12, dims=   8.546    10.929    12.043    79.160: 2 WP choices.
WP #1: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['4i', '4i', '2c', '2a'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['4i']]
ID 1498-1: * 48  24   12 C2/m           6.58 4i 4i 2c 2a 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.357, -5.768, 0.073, 0.050
WP #2: spg=12, count=1, dof=19, n_wps=10, wyckoff=[['4i', '4g', '4e'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['4i']]
ID 1499-10: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.490, -6.166, 0.027, 0.075
ID 1500-16: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.501, -6.103, 0.046, 0.083
ID 1501-23: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.514, -6.038, 0.034, 0.081
ID 1502-25: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.697, -6.008, 0.019, 0.048
ID 1503-30: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.682, -6.115, 0.041, 0.079
ID 1504-33: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.614, -6.079, 0.027, 0.086
ID 1505-41: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.481, -6.132, 0.048, 0.094
ID 1506-52: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.563, -5.884, 0.026, 0.085
ID 1507-62: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.474, -5.944, 0.007, 0.078
ID 1508-68: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.531, -5.833, 0.059, 0.072
ID 1509-73: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.609, -5.872, 0.036, 0.069
ID 1510-79: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.444, -6.069, 0.030, 0.090
ID 1511-91: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.586, -6.176, 0.042, 0.061
ID 1512-95: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.711, -6.207, 0.034, 0.411 75.761,  0.406, 10.739, -31.8, 11.8s
ID 1513-104: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.539, -6.089, 0.041, 0.072
ID 1514-107: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.420, -5.941, 0.039, 0.087
ID 1515-117: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.538, -5.952, 0.022, 0.068
ID 1516-132: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.534, -6.165, 0.019, 0.058
ID 1517-141: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.707, -6.020, 0.047, 0.082
ID 1518-145: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.590, -5.928, 0.038, 0.071
ID 1519-146: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.607, -6.119, 0.035, 0.098
ID 1520-148: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.621, -6.071, 0.041, 0.089
ID 1521-155: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.549, -5.971, 0.019, 0.081
ID 1522-163: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.587, -5.720, 0.076, 0.091
ID 1523-169: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.754, -6.205, 0.037, 0.078 70.777,  0.481,  9.373, -29.5, 48.0s
ID 1524-181: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.507, -6.119, 0.024, 0.081
ID 1525-187: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.649, -6.207, 0.034, 0.078
ID 1526-188: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.569, -6.168, 0.032, 0.093
ID 1527-189: * 48  23   12 C2/m           6.58 4i 4g 4e 8j 8j 4i 4i 4i 4i 4i ,  vol=1104.9 Å³ 0.570, -6.115, 0.047, 0.072
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 25.4s
  2) Structure inference: 11h 31m 28.4s
  Total: 11h 40m 53.7s
No acceptance; return best result in spg=13
Best inferred-SG score observed: -31.7615