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ClCuTe2_14

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaClCuTe2
Crystal Systemmonoclinic
Input SG14
Solved SG13
R20.327
Chi236.0465
Rwp/Wr77.4899
Statusbest_result
Valid Structures1512
Candidates42
Total Time19h 11m 47.4s
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Search Details

Phase 1 SGs8
Phase 2 Pairs21
Refined Structures713
Refine Failures546
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 1452-45: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.845, -3.124, 0.014, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1453-46: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.820, -3.140, 0.008, 0.211 [refine-failed]
ID 1454-47: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.688, -3.074, 0.011, 0.055
ID 1455-48: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.701, -3.113, 0.014, 0.077 86.818,  0.155, 45.247, -43.5, 15.0s
ID 1456-51: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.795, -3.088, 0.009, 0.319 85.087,  0.189, 43.461, -42.4, 8.8s
  Refinement failed; continuing search without refined metrics.
ID 1457-52: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.770, -3.133, 0.003, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1458-53: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.776, -3.136, 0.008, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1459-54: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.736, -3.164, 0.004, 0.054 [refine-failed]
ID 1460-59: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.763, -3.053, 0.022, 0.095 85.693,  0.177, 44.083, -42.8, 20.0s
  Refinement failed; continuing search without refined metrics.
ID 1461-60: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.782, -3.154, 0.013, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1462-68: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.788, -3.152, 0.005, 0.097 [refine-failed]
ID 1463-69: * 16  14   13 P2/c           4.98 2f 2e 2f 2e 4g 4g ,  vol=472.3 Å³ 0.870, -3.179, 0.010, 0.080 83.119,  0.226, 41.473, -41.2, 14.4s
WP #3: spg=13, count=1, dof=8, n_wps=6, wyckoff=[['2d', '2c'], ['4g'], ['4g', '2f', '2e']]
  Refinement failed; continuing search without refined metrics.
ID 1464-1: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.776, -3.153, 0.008, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1465-2: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.816, -3.143, 0.001, 0.080 [refine-failed]
ID 1466-3: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.779, -3.002, 0.004, 0.076 81.888,  0.248, 40.254, -40.4, 23.8s
ID 1467-5: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.695, -3.107, 0.017, 0.297
ID 1468-6: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.815, -3.160, 0.006, 0.102 77.797,  0.322, 36.333, -37.9, 8.1s
  Refinement failed; continuing search without refined metrics.
ID 1469-8: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.787, -2.998, 0.019, 0.073 [refine-failed]
ID 1470-9: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.848, -3.005, 0.023, 0.091 80.855,  0.267, 39.245, -39.8, 26.0s
ID 1471-10: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.793, -3.122, 0.014, 0.304 84.406,  0.202, 42.768, -42.0, 10.9s
ID 1472-11: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.820, -3.145, 0.001, 0.084 71.238,  0.431, 30.465, -33.9, 50.9s
ID 1473-12: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.865, -3.145, 0.001, 0.091 71.254,  0.431, 30.479, -34.0, 14.4s
ID 1474-13: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.799, -2.974, 0.018, 0.074 82.615,  0.235, 40.972, -40.9, 55.5s
  Refinement failed; continuing search without refined metrics.
ID 1475-14: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.734, -3.143, 0.009, 0.256 [refine-failed]
ID 1476-16: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.841, -3.126, 0.002, 0.198 73.830,  0.389, 32.722, -35.5, 17.3s
ID 1477-17: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.806, -3.153, 0.008, 0.149 81.571,  0.254, 39.943, -40.2, 6.7s
  Refinement failed; continuing search without refined metrics.
ID 1478-18: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.767, -3.085, 0.006, 0.118 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1479-19: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.740, -3.119, 0.009, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1480-21: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.738, -3.068, 0.003, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1481-22: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.735, -3.121, 0.014, 0.180 [refine-failed]
ID 1482-24: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.836, -3.152, 0.001, 0.204 73.971,  0.387, 32.847, -35.6, 18.6s
  Refinement failed; continuing search without refined metrics.
ID 1483-26: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.752, -3.031, 0.008, 0.242 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1484-27: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.868, -3.126, 0.002, 0.170 [refine-failed]
ID 1485-28: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.817, -3.160, 0.007, 0.077 77.871,  0.320, 36.402, -37.9, 18.4s
ID 1486-29: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.798, -3.097, 0.001, 0.084 79.433,  0.293, 37.877, -38.9, 6.9s
  Refinement failed; continuing search without refined metrics.
ID 1487-31: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.818, -3.081, 0.003, 0.209 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1488-32: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.725, -3.061, 0.004, 0.091 [refine-failed]
ID 1489-33: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.853, -3.139, 0.004, 0.092 74.447,  0.379, 33.271, -35.9, 14.7s
  Refinement failed; continuing search without refined metrics.
ID 1490-34: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.832, -3.186, 0.006, 0.134 [refine-failed]
ID 1491-35: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.775, -3.077, 0.004, 0.275 77.979,  0.318, 36.503, -38.0, 27.7s
  Refinement failed; continuing search without refined metrics.
ID 1492-37: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.756, -3.137, 0.008, 0.208 [refine-failed]
ID 1493-38: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.824, -3.102, 0.002, 0.071 79.314,  0.295, 37.763, -38.8, 14.3s
ID 1494-39: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.859, -3.105, 0.016, 0.083 76.451,  0.345, 35.086, -37.1, 8.3s
ID 1495-41: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.833, -3.100, 0.009, 0.086 74.670,  0.375, 33.471, -36.0, 18.5s
ID 1496-42: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.781, -3.144, 0.000, 0.091 85.491,  0.181, 43.874, -42.7, 55.6s
  Refinement failed; continuing search without refined metrics.
ID 1497-43: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.779, -3.136, 0.001, 0.195 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1498-44: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.830, -3.188, 0.004, 0.103 [refine-failed]
ID 1499-45: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.770, -3.096, 0.002, 0.076 79.117,  0.298, 37.577, -38.7, 29.0s
  Refinement failed; continuing search without refined metrics.
ID 1500-46: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.822, -3.167, 0.007, 0.231 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1501-47: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.753, -3.164, 0.005, 0.141 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1502-48: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.827, -3.124, 0.002, 0.154 [refine-failed]
ID 1503-49: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.870, -3.115, 0.012, 0.077 71.030,  0.435, 30.287, -33.8, 14.5s
  Refinement failed; continuing search without refined metrics.
ID 1504-50: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.760, -3.084, 0.007, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1505-51: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.830, -3.033, 0.020, 0.092 [refine-failed]
ID 1506-53: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.789, -3.043, 0.001, 0.044 81.466,  0.256, 39.841, -40.2, 34.5s
ID 1507-54: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.783, -3.052, 0.003, 0.072 81.082,  0.263, 39.466, -39.9, 7.7s
  Refinement failed; continuing search without refined metrics.
ID 1508-55: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.829, -3.100, 0.009, 0.231 [refine-failed]
ID 1509-57: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.800, -3.113, 0.007, 0.093 80.752,  0.269, 39.145, -39.7, 20.2s
ID 1510-58: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.824, -3.188, 0.004, 0.078 73.156,  0.400, 32.127, -35.1, 56.5s
  Refinement failed; continuing search without refined metrics.
ID 1511-59: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.750, -3.120, 0.011, 0.139 [refine-failed]
ID 1512-60: * 16  12   13 P2/c           4.98 2d 2c 4g 4g 2f 2e ,  vol=472.3 Å³ 0.842, -3.093, 0.006, 0.096 79.382,  0.294, 37.829, -38.9, 15.1s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 17.7s
  2) Structure inference: 18h 57m 29.7s
  Total: 19h 11m 47.4s
No acceptance; return best result in spg=14
Best inferred-SG score observed: -28.3687