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AuTe2_7

Solved Structure

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Energy-R2 Fit

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FormulaAuTe2
Crystal Systemmonoclinic
Input SG7
Solved SG9
R20.4744
Chi25.7514
Rwp/Wr71.4397
Statusbest_result
Valid Structures1524
Candidates770
Total Time10h 18m 11.9s
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Search Details

Phase 1 SGs57
Phase 2 Pairs469
Refined Structures40
Refine Failures44
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1440-31: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.452, -3.017, 0.001, 0.239
ID 1441-32: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.518, 2.261, 0.065, 0.239
ID 1442-34: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.496, 6.759, 0.047, 0.477
ID 1443-35: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.250, -3.047, 0.038, 0.078
ID 1444-36: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.554, -1.602, 0.190, 0.125
ID 1445-37: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.304, -3.054, 0.045, 0.077
ID 1446-38: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.372, -3.378, 0.010, 0.379
ID 1447-40: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.349, 0.837, 0.024, 0.383
ID 1448-41: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.445, -3.011, 0.025, 0.089
ID 1449-45: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.503, -3.058, 0.033, 0.424
ID 1450-47: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.674, 1.545, 0.001, 0.233
ID 1451-49: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.441, -2.964, 0.048, 0.098
ID 1452-50: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.329, -2.962, 0.039, 0.096
ID 1453-51: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.262, -3.007, 0.039, 0.096
ID 1454-53: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.489, 1.795, 0.057, 0.492
ID 1455-55: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.384, -3.013, 0.032, 0.082
ID 1456-56: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.266, -3.049, 0.034, 0.090
ID 1457-57: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.391, -3.061, 0.031, 0.093
ID 1458-58: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.577, 1.015, 0.025, 0.112
ID 1459-59: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.247, -3.039, 0.032, 0.084
ID 1460-61: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.294, -3.097, 0.041, 0.093
ID 1461-62: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.344, 1.976, 0.010, 0.449
ID 1462-66: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.454, 1.735, 0.026, 0.370
ID 1463-67: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.309, -3.074, 0.042, 0.094
ID 1464-71: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.279, -3.096, 0.043, 0.078
ID 1465-72: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.250, -3.038, 0.033, 0.075
ID 1466-74: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.257, -3.004, 0.039, 0.086
ID 1467-77: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.548, -2.674, 0.107, 0.099
ID 1468-79: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.456, -3.013, 0.025, 0.046
ID 1469-80: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.415, -3.013, 0.049, 0.093
ID 1470-81: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.343, 1.817, 0.005, 0.362
ID 1471-82: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.269, -3.051, 0.034, 0.074
ID 1472-83: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.379, -3.018, 0.034, 0.095
ID 1473-84: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.377, 2.108, 0.032, 0.418
ID 1474-86: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.299, -3.072, 0.045, 0.079
ID 1475-89: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.332, -3.095, 0.039, 0.065
ID 1476-94: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.232, -3.019, 0.041, 0.082
ID 1477-97: * 24  14   57 Pbcm           8.96 4d 4d 8e 4d 4d ,  vol=670.7 Å³ 0.338, -2.983, 0.040, 0.097

[Pair 33/469] vol=670.7 Å³, spg=54, dims=  10.299     4.433    14.692: 2 WP choices.
WP #1: spg=54, count=2, dof=6, n_wps=5, wyckoff=[['8f'], ['4e', '4d', '4c', '4a']]
  Refinement failed; continuing search without refined metrics.
ID 1478-1: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.792, -3.035, 0.020, 0.064 [refine-failed]
ID 1479-2: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.378, -3.041, 0.019, 0.264
ID 1480-3: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.387, -3.016, 0.018, 0.074
ID 1481-4: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.644, -2.987, 0.036, 0.079
ID 1482-5: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.399, -3.034, 0.026, 0.096
ID 1483-6: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.489, -3.038, 0.026, 0.093
ID 1484-7: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.700, -3.090, 0.015, 0.102 74.863,  0.423,  6.316, -30.6, 34.2s
  Refinement failed; continuing search without refined metrics.
ID 1485-10: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.771, -3.051, 0.017, 0.202 [refine-failed]
ID 1486-11: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.582, -2.978, 0.023, 0.099
ID 1487-13: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.495, -3.038, 0.024, 0.068
ID 1488-14: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.432, -2.117, 0.152, 0.079
ID 1489-15: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.448, -3.037, 0.027, 0.081
  Refinement failed; continuing search without refined metrics.
ID 1490-16: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.748, -3.071, 0.023, 0.143 [refine-failed]
ID 1491-18: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.508, -3.034, 0.023, 0.087
ID 1492-19: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.541, -3.024, 0.021, 0.092
ID 1493-20: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.260, -2.947, 0.036, 0.291
ID 1494-21: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.568, -3.100, 0.016, 0.074
ID 1495-22: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.645, -2.970, 0.034, 0.056
ID 1496-24: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.603, -2.994, 0.035, 0.081
ID 1497-25: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.544, -3.091, 0.016, 0.196
ID 1498-28: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.581, -3.100, 0.017, 0.090
ID 1499-29: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.529, -3.014, 0.026, 0.117
ID 1500-30: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.486, -3.025, 0.019, 0.095
ID 1501-31: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.485, -3.038, 0.026, 0.084
ID 1502-32: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.431, -2.117, 0.153, 0.097
ID 1503-34: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.707, -3.088, 0.017, 0.074 74.548,  0.428,  6.263, -30.4, 35.3s
ID 1504-35: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.582, -1.985, 0.204, 0.441
ID 1505-37: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.487, -3.037, 0.025, 0.093
ID 1506-38: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.526, -2.750, 0.089, 0.040
ID 1507-40: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.736, -2.978, 0.026, 0.310
ID 1508-41: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.699, -3.092, 0.014, 0.083
ID 1509-42: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.536, -2.747, 0.086, 0.130
ID 1510-43: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.641, -2.970, 0.030, 0.089
ID 1511-44: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.493, -3.092, 0.016, 0.064
  Refinement failed; continuing search without refined metrics.
ID 1512-45: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.751, -3.035, 0.018, 0.247 [refine-failed]
ID 1513-47: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.691, -3.095, 0.012, 0.086
ID 1514-48: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.435, -2.117, 0.152, 0.093
ID 1515-49: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.408, -3.035, 0.028, 0.063
ID 1516-50: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.582, -3.101, 0.017, 0.076
ID 1517-51: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.465, -3.024, 0.020, 0.081
ID 1518-52: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.600, -2.996, 0.036, 0.090
ID 1519-53: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.596, -2.523, 0.026, 0.361
ID 1520-54: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.348, -2.524, 0.105, 0.069
ID 1521-55: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.769, -3.056, 0.019, 0.204 78.336,  0.368,  6.915, -32.2, 36.5s
ID 1522-56: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.703, -2.464, 0.022, 0.421
ID 1523-58: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.598, -2.979, 0.029, 0.057
ID 1524-59: * 24   9   54 Pcca           8.96 8f 4e 4d 4c 4a ,  vol=670.7 Å³ 0.577, -2.978, 0.028, 0.075
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 19m 18.3s
  2) Structure inference: 9h 58m 53.6s
  Total: 10h 18m 11.9s
No acceptance; return best result in spg=9
Best inferred-SG score observed: -29.0146