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Cs2GeSe4_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCs2GeSe4
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.2834
Chi223.8795
Rwp/Wr79.7341
Statusbest_result
Valid Structures451
Candidates42
Total Time6h 43m 51.7s
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Search Details

Phase 1 SGs3
Phase 2 Pairs6
Refined Structures314
Refine Failures137
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 391-79: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.794, -3.363, 0.013, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 392-80: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.841, -3.466, 0.008, 0.091 [refine-failed]
ID 393-81: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.917, -3.454, 0.002, 0.051 83.147,  0.221, 25.968, -38.1, 19.1s
  Refinement failed; continuing search without refined metrics.
ID 394-82: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.892, -3.526, 0.003, 0.079 [refine-failed]
ID 395-83: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.838, -3.376, 0.000, 0.074 81.900,  0.244, 25.195, -37.4, 49.9s
  Refinement failed; continuing search without refined metrics.
ID 396-84: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.904, -3.427, 0.000, 0.085 [refine-failed]
ID 397-85: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.879, -3.517, 0.009, 0.060 81.845,  0.245, 25.161, -37.4, 19.9s
  Refinement failed; continuing search without refined metrics.
ID 398-86: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.782, -3.468, 0.007, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 399-88: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.934, -3.419, 0.000, 0.100 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 400-89: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.841, -3.517, 0.009, 0.050 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 401-93: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.729, -3.520, 0.014, 0.082 [refine-failed]
ID 402-94: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.869, -3.529, 0.003, 0.073 80.005,  0.279, 24.042, -36.4, 22.4s
ID 403-95: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.873, -3.446, 0.003, 0.069 83.274,  0.218, 26.047, -38.2, 12.3s
ID 404-96: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.904, -3.415, 0.000, 0.062 81.527,  0.251, 24.966, -37.2, 13.7s
ID 405-98: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.860, -3.320, 0.006, 0.077 78.308,  0.309, 23.033, -35.5, 54.6s
ID 406-99: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.889, -3.470, 0.001, 0.094 79.079,  0.295, 23.489, -35.9, 11.7s
  Refinement failed; continuing search without refined metrics.
ID 407-100: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.835, -3.327, 0.012, 0.053 [refine-failed]
ID 408-102: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.864, -3.458, 0.010, 0.092 79.575,  0.286, 23.784, -36.2, 59.0s
ID 409-103: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.868, -3.372, 0.004, 0.099 79.724,  0.284, 23.873, -36.2, 42.6s
ID 410-105: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.796, -3.464, 0.006, 0.087 82.779,  0.228, 25.738, -37.9, 58.3s
ID 411-109: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.813, -3.470, 0.004, 0.078 82.255,  0.237, 25.413, -37.6, 22.5s
  Refinement failed; continuing search without refined metrics.
ID 412-117: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.849, -3.331, 0.006, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 413-121: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.846, -3.352, 0.012, 0.095 [refine-failed]
ID 414-123: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.869, -3.478, 0.001, 0.073 83.180,  0.220, 25.988, -38.1, 24.5s
  Refinement failed; continuing search without refined metrics.
ID 415-124: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.828, -3.473, 0.004, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 416-126: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.885, -3.422, 0.002, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 417-128: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.843, -3.418, 0.007, 0.071 [refine-failed]
ID 418-129: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.897, -3.447, 0.004, 0.063 79.932,  0.280, 23.998, -36.4, 31.3s
ID 419-131: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.891, -3.464, 0.001, 0.095 80.580,  0.268, 24.389, -36.7, 11.4s
  Refinement failed; continuing search without refined metrics.
ID 420-132: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.916, -3.424, 0.000, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 421-133: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.893, -3.400, 0.002, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 422-134: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.800, -3.412, 0.009, 0.065 [refine-failed]
ID 423-136: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.815, -3.251, 0.015, 0.082 87.737,  0.132, 28.914, -40.7, 24.1s
ID 424-138: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.905, -3.328, 0.006, 0.058 85.625,  0.174, 27.538, -39.5, 14.7s
  Refinement failed; continuing search without refined metrics.
ID 425-140: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.876, -3.425, 0.005, 0.079 [refine-failed]
ID 426-142: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.894, -3.414, 0.003, 0.082 84.908,  0.187, 27.079, -39.1, 23.8s
ID 427-143: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.833, -3.320, 0.003, 0.055 80.633,  0.267, 24.421, -36.7, 24.7s
  Refinement failed; continuing search without refined metrics.
ID 428-144: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.862, -3.379, 0.004, 0.100 [refine-failed]
ID 429-146: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.882, -3.373, 0.009, 0.086 85.516,  0.176, 27.468, -39.4, 20.8s
  Refinement failed; continuing search without refined metrics.
ID 430-148: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.858, -3.408, 0.002, 0.089 [refine-failed]
ID 431-149: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.893, -3.384, 0.004, 0.079 83.068,  0.222, 25.918, -38.1, 21.4s
ID 432-152: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.853, -3.175, 0.005, 0.092 79.860,  0.281, 23.955, -36.3, 8.0s
ID 433-153: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.874, -3.500, 0.004, 0.066 82.822,  0.227, 25.765, -37.9, 15.0s
ID 434-154: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.776, -3.412, 0.011, 0.082 80.516,  0.269, 24.350, -36.7, 49.1s
  Refinement failed; continuing search without refined metrics.
ID 435-156: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.900, -3.409, 0.002, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 436-157: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.821, -3.451, 0.016, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 437-158: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.922, -3.411, 0.005, 0.061 [refine-failed]
ID 438-160: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.874, -3.515, 0.010, 0.087 82.590,  0.231, 25.621, -37.8, 19.7s
  Refinement failed; continuing search without refined metrics.
ID 439-162: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.847, -3.515, 0.008, 0.098 [refine-failed]
ID 440-164: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.876, -3.513, 0.007, 0.073 82.355,  0.235, 25.475, -37.7, 16.7s
ID 441-166: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.873, -3.440, 0.000, 0.099 82.697,  0.229, 25.687, -37.9, 11.0s
  Refinement failed; continuing search without refined metrics.
ID 442-168: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.869, -3.447, 0.005, 0.093 [refine-failed]
ID 443-170: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.838, -3.517, 0.008, 0.074 85.021,  0.185, 27.151, -39.2, 48.7s
  Refinement failed; continuing search without refined metrics.
ID 444-171: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.874, -3.470, 0.002, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 445-177: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.897, -3.436, 0.001, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 446-178: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.790, -3.436, 0.005, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 447-179: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.825, -3.363, 0.008, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 448-185: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.886, -3.359, 0.002, 0.055 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 449-186: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.844, -3.340, 0.004, 0.092 [refine-failed]
ID 450-187: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.891, -3.471, 0.000, 0.087 78.775,  0.301, 23.308, -35.7, 19.9s
ID 451-188: * 28  23    5 C2             4.01 2b 2b 2a 2a 4c 4c 4c 4c 4c ,  vol=1084.9 Å³ 0.894, -3.323, 0.006, 0.069 82.202,  0.238, 25.381, -37.6, 17.8s
Stopping after pair 2/6 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 39.4s
  2) Structure inference: 6h 38m 12.3s
  Total: 6h 43m 51.7s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -1.3042