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KSe4Sn2_8

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaKSe4Sn2
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.4799
Chi211.2179
Rwp/Wr67.6755
Statusbest_result
Valid Structures1504
Candidates63
Total Time17h 15m 03.8s
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Search Details

Phase 1 SGs3
Phase 2 Pairs9
Refined Structures979
Refine Failures79
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1419-46: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.426, -2.464, 0.086, 0.152
ID 1420-47: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.740, -2.925, 0.085, 0.091
ID 1421-49: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.695, -2.441, 0.092, 0.423
ID 1422-51: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.740, -2.759, 0.096, 0.087
ID 1423-52: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.865, -2.853, 0.084, 0.067 79.061,  0.290, 15.310, -34.3, 16.3s
ID 1424-61: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.757, -2.761, 0.095, 0.033
ID 1425-64: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.743, -2.925, 0.085, 0.077
ID 1426-71: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.741, -2.925, 0.085, 0.087
ID 1427-72: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.729, -2.881, 0.087, 0.064
ID 1428-75: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.475, -2.475, 0.087, 0.072
ID 1429-76: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.752, -2.572, 0.091, 0.055
ID 1430-81: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.850, -2.522, 0.100, 0.081 67.061,  0.489, 11.015, -28.3, 25.4s
ID 1431-83: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.557, -2.774, 0.078, 0.097
ID 1432-84: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.756, 1.299, 0.068, 0.437
ID 1433-88: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.763, -2.926, 0.083, 0.073
ID 1434-90: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.733, -2.289, 0.105, 0.087
ID 1435-92: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.874, -2.702, 0.095, 0.075 79.806,  0.277, 15.600, -34.6, 16.0s
ID 1436-94: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.755, -2.761, 0.095, 0.049
ID 1437-99: * 28  14   12 C2/m           4.02 4i 8j 4i 4i 4h 2b 2a ,  vol=977.6 Å³ 0.820, -2.645, 0.081, 0.064 82.159,  0.233, 16.533, -35.8, 14.3s
WP #5: spg=12, count=1, dof=10, n_wps=7, wyckoff=[['2d', '2a'], ['4i', '4i', '4i', '4g'], ['8j']]
ID 1438-1: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.638, -2.942, 0.075, 0.074
ID 1439-3: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.867, -3.020, 0.071, 0.050 70.906,  0.429, 12.314, -30.2, 7.8s
ID 1440-7: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.602, -2.956, 0.069, 0.110
ID 1441-8: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.904, -3.026, 0.071, 0.069 71.228,  0.424, 12.427, -30.3, 9.9s
ID 1442-10: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.862, -3.019, 0.070, 0.080 73.247,  0.391, 13.141, -31.3, 8.6s
ID 1443-13: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.631, -2.938, 0.076, 0.079
ID 1444-17: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.782, -2.985, 0.072, 0.073 86.578,  0.149, 18.360, -38.1, 7.3s
ID 1445-18: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.926, -2.647, 0.071, 0.086 55.400,  0.651,  7.517, -22.7, 6.9s
ID 1446-19: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.908, -3.023, 0.071, 0.081 69.059,  0.458, 11.681, -29.3, 9.0s
ID 1447-20: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.864, -3.018, 0.071, 0.065 72.753,  0.399, 12.964, -31.1, 43.3s
ID 1448-23: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.754, -2.954, 0.073, 0.100
ID 1449-29: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.689, -2.971, 0.070, 0.079
ID 1450-32: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.901, -3.027, 0.070, 0.070 72.434,  0.404, 12.851, -30.9, 11.9s
ID 1451-33: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.807, -2.951, 0.075, 0.071 78.825,  0.294, 15.219, -34.1, 8.8s
ID 1452-37: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.860, -3.019, 0.070, 0.092 72.348,  0.406, 12.820, -30.9, 8.7s
ID 1453-47: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.776, -2.991, 0.072, 0.062
ID 1454-48: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.852, -2.649, 0.062, 0.084 73.011,  0.395, 13.057, -31.2, 17.5s
ID 1455-49: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.875, -3.020, 0.071, 0.078 69.443,  0.452, 11.811, -29.5, 8.5s
ID 1456-52: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.675, -2.968, 0.069, 0.070
ID 1457-55: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.899, -3.027, 0.071, 0.044 72.122,  0.409, 12.740, -30.8, 10.7s
ID 1458-57: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.627, -2.937, 0.076, 0.066
  Refinement failed; continuing search without refined metrics.
ID 1459-59: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.805, -2.988, 0.067, 0.291 [refine-failed]
ID 1460-60: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.870, -3.020, 0.071, 0.074 70.465,  0.436, 12.162, -30.0, 14.0s
ID 1461-64: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.868, -2.620, 0.063, 0.073 74.002,  0.378, 13.413, -31.7, 12.5s
ID 1462-68: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.875, -3.019, 0.070, 0.136 70.829,  0.430, 12.288, -30.1, 9.1s
ID 1463-74: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.873, -3.020, 0.070, 0.088 70.069,  0.442, 12.025, -29.8, 9.3s
ID 1464-75: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.868, -2.897, 0.068, 0.094 70.670,  0.433, 12.233, -30.1, 16.0s
ID 1465-83: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.901, -3.023, 0.070, 0.078 71.547,  0.419, 12.538, -30.5, 9.3s
ID 1466-88: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.659, -2.963, 0.068, 0.070
ID 1467-90: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.901, -3.027, 0.070, 0.070 72.448,  0.404, 12.856, -30.9, 9.5s
ID 1468-92: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.665, -2.965, 0.068, 0.093
ID 1469-96: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.901, -3.027, 0.071, 0.068 71.899,  0.413, 12.662, -30.7, 11.2s
ID 1470-99: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.662, -2.966, 0.069, 0.045
ID 1471-101: * 28  14   12 C2/m           4.02 2d 2a 4i 4i 4i 4g 8j ,  vol=977.6 Å³ 0.904, -2.906, 0.069, 0.036 64.366,  0.530, 10.147, -27.0, 11.5s
WP #6: spg=12, count=1, dof=11, n_wps=7, wyckoff=[['4i'], ['8j', '4i', '2c', '2a'], ['4i', '4i']]
ID 1472-8: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.750, -0.426, 0.280, 0.060
ID 1473-29: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.698, -0.214, 0.268, 0.094
ID 1474-36: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.718, -0.289, 0.277, 0.077
ID 1475-44: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.663, -0.208, 0.271, 0.065
ID 1476-61: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.724, -0.039, 0.267, 0.078
ID 1477-69: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.758, -0.338, 0.279, 0.087
ID 1478-74: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.807, -0.128, 0.252, 0.083 83.243,  0.213, 16.973, -36.4, 18.7s
ID 1479-80: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.597, -0.484, 0.266, 0.080
ID 1480-81: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.825, -0.443, 0.275, 0.079 75.008,  0.361, 13.780, -32.2, 24.1s
ID 1481-90: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.685, -0.553, 0.272, 0.065
ID 1482-91: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.729, 0.091, 0.297, 0.071
ID 1483-94: * 28  15   12 C2/m           4.02 4i 8j 4i 2c 2a 4i 4i ,  vol=977.6 Å³ 0.757, -0.338, 0.279, 0.091
WP #7: spg=12, count=1, dof=12, n_wps=8, wyckoff=[['4i'], ['4i', '4i', '4i', '4i'], ['4i', '2c', '2b']]
WP #8: spg=12, count=4, dof=12, n_wps=8, wyckoff=[['2c', '2a'], ['4i', '4i', '4i', '4i'], ['4i', '4i']]
WP #9: spg=12, count=1, dof=9, n_wps=7, wyckoff=[['4f'], ['8j', '4i', '4i'], ['4i', '2c', '2a']]
ID 1484-12: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.643, -3.079, 0.045, 0.095
ID 1485-13: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.700, -3.075, 0.067, 0.096
ID 1486-16: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.674, -2.891, 0.071, 0.080
ID 1487-19: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.709, -3.064, 0.047, 0.082
ID 1488-23: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.608, -2.896, 0.058, 0.098
ID 1489-25: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.670, -2.766, 0.058, 0.089
ID 1490-28: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.700, -3.002, 0.071, 0.097
ID 1491-33: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.662, -2.883, 0.067, 0.095
ID 1492-35: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.720, -2.851, 0.070, 0.071
ID 1493-36: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.665, -3.001, 0.079, 0.063
ID 1494-37: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.610, -3.043, 0.057, 0.089
ID 1495-40: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.716, -3.074, 0.071, 0.083
ID 1496-47: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.616, -3.071, 0.047, 0.134
ID 1497-54: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.658, -3.011, 0.073, 0.073
ID 1498-62: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.562, -3.011, 0.050, 0.083
ID 1499-67: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.712, -2.674, 0.085, 0.078
ID 1500-70: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.754, -2.882, 0.072, 0.094
ID 1501-72: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.629, -3.053, 0.047, 0.056
ID 1502-73: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.646, -3.081, 0.046, 0.059
ID 1503-77: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.663, -3.001, 0.079, 0.074
ID 1504-79: * 28  13   12 C2/m           4.02 4f 8j 4i 4i 4i 2c 2a ,  vol=977.6 Å³ 0.521, -3.010, 0.051, 0.070
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 21.7s
  2) Structure inference: 17h 9m 42.1s
  Total: 17h 15m 03.8s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -24.2275