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CuGa2In2MgO8_6

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuGa2In2MgO8
Crystal Systemmonoclinic
Input SG6
Solved SG12
R20.4701
Chi221.0928
Rwp/Wr70.0881
Statusbest_result
Valid Structures571
Candidates48
Total Time15h 38m 03.1s
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Search Details

Phase 1 SGs19
Phase 2 Pairs6
Refined Structures298
Refine Failures94
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 494-128: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.884, -5.515, 0.084, 0.083 [refine-failed]
ID 495-140: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.811, -4.766, 0.073, 0.088 79.815,  0.313, 27.354, -36.9, 15.4s
  Refinement failed; continuing search without refined metrics.
ID 496-146: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.876, -5.149, 0.066, 0.061 [refine-failed]
ID 497-164: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.883, -4.922, 0.068, 0.099 68.499,  0.494, 20.147, -30.7, 17.1s
ID 498-176: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.783, -5.329, 0.024, 0.071 79.067,  0.326, 26.843, -36.5, 9.1s
ID 499-185: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.801, -5.083, 0.038, 0.089 91.453,  0.098, 35.912, -43.6, 12.8s
  Refinement failed; continuing search without refined metrics.
ID 500-186: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.853, -4.853, 0.034, 0.082 [refine-failed]
ID 501-193: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.797, -4.959, 0.050, 0.075 86.377,  0.195, 32.036, -40.7, 41.6s
ID 502-198: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.786, -5.059, 0.071, 0.066 93.312,  0.061, 37.387, -44.7, 17.5s
ID 503-211: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.562, -4.847, 0.066, 0.077
ID 504-225: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.823, -4.963, 0.046, 0.263 90.589,  0.115, 35.237, -43.1, 13.8s
ID 505-229: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.774, -5.071, 0.097, 0.083 85.982,  0.203, 31.744, -40.4, 32.9s
  Refinement failed; continuing search without refined metrics.
ID 506-273: * 56  26   12 C2/m           5.77 4e 8j 4i 4i 4i 8j 8j 4i 4i 4i 4g ,  vol=673.3 Å³ 0.918, -5.597, 0.013, 0.075 [refine-failed]
WP #5: spg=12, count=1, dof=18, n_wps=14, wyckoff=[['2d', '2c'], ['8j'], ['4i', '4i'], ['4g'], ['8j', '4i', '4i', '4i', '4h', '4e', '2b', '2a']]
ID 507-17: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.827, -4.880, 0.089, 0.142 79.398,  0.320, 27.069, -36.7, 26.9s
ID 508-46: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.915, -5.051, 0.064, 0.095 69.922,  0.473, 20.993, -31.5, 10.2s
ID 509-59: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.669, -4.455, 0.151, 0.094
ID 510-78: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.862, -5.039, 0.086, 0.077 74.306,  0.404, 23.708, -33.9, 26.0s
ID 511-105: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.914, -4.992, 0.066, 0.095 65.915,  0.531, 18.656, -29.3, 9.3s
ID 512-117: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.754, -4.935, 0.109, 0.070
ID 513-133: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.742, -4.780, 0.181, 0.097
ID 514-137: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.843, -4.643, 0.113, 0.063 67.602,  0.507, 19.623, -30.2, 9.0s
ID 515-148: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.835, -4.884, 0.096, 0.062 78.940,  0.328, 26.757, -36.4, 13.3s
  Refinement failed; continuing search without refined metrics.
ID 516-164: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.791, -5.261, 0.132, 0.089 [refine-failed]
ID 517-176: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.870, -4.867, 0.104, 0.066 77.994,  0.344, 26.120, -35.9, 15.1s
ID 518-178: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.894, -5.051, 0.071, 0.074 75.829,  0.380, 24.689, -34.7, 7.5s
  Refinement failed; continuing search without refined metrics.
ID 519-182: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.841, -5.276, 0.124, 0.099 [refine-failed]
ID 520-217: * 56  22   12 C2/m           5.77 2d 2c 8j 4i 4i 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.790, -5.035, 0.123, 0.070 90.282,  0.121, 34.998, -42.9, 20.2s
WP #6: spg=12, count=1, dof=18, n_wps=14, wyckoff=[['2d', '2c'], ['4i', '4i'], ['8j'], ['4g'], ['8j', '4i', '4i', '4i', '4h', '4e', '2b', '2a']]
ID 521-5: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.927, -5.354, 0.050, 0.055 65.865,  0.532, 18.627, -29.3, 9.0s
  Refinement failed; continuing search without refined metrics.
ID 522-17: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.863, -4.825, 0.085, 0.081 [refine-failed]
ID 523-23: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.946, -5.262, 0.115, 0.058 59.916,  0.613, 15.415, -26.1, 18.2s
ID 524-29: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.656, -4.747, 0.199, 0.097
ID 525-30: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.939, -5.120, 0.089, 0.083 63.595,  0.564, 17.365, -28.1, 7.4s
ID 526-46: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.833, -4.965, 0.093, 0.116 73.839,  0.412, 23.411, -33.6, 48.7s
ID 527-55: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.870, -5.105, 0.105, 0.089 85.059,  0.220, 31.066, -39.9, 16.2s
ID 528-62: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.936, -5.198, 0.104, 0.085 66.969,  0.516, 19.257, -29.9, 9.0s
ID 529-79: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.904, -4.919, 0.062, 0.069 63.830,  0.561, 17.494, -28.2, 7.8s
ID 530-105: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.656, -4.845, 0.178, 0.082
  Refinement failed; continuing search without refined metrics.
ID 531-114: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.821, -5.069, 0.136, 0.097 [refine-failed]
ID 532-117: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.904, -5.024, 0.045, 0.077 73.250,  0.421, 23.039, -33.3, 17.8s
ID 533-133: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.691, -4.816, 0.192, 0.088
  Refinement failed; continuing search without refined metrics.
ID 534-169: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.846, -5.268, 0.125, 0.093 [refine-failed]
ID 535-178: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.873, -4.931, 0.089, 0.050 69.421,  0.480, 20.693, -31.2, 18.9s
ID 536-185: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.938, -5.197, 0.106, 0.082 66.504,  0.523, 18.991, -29.6, 7.7s
ID 537-199: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.793, -4.975, 0.187, 0.073 83.254,  0.252, 29.762, -38.9, 39.4s
ID 538-204: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.868, -4.908, 0.095, 0.098 84.566,  0.229, 30.707, -39.6, 9.1s
ID 539-208: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.834, -4.718, 0.098, 0.069 83.861,  0.241, 30.197, -39.2, 8.8s
ID 540-215: * 56  22   12 C2/m           5.77 2d 2c 4i 4i 8j 4g 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.780, -4.644, 0.094, 0.091 87.980,  0.165, 33.236, -41.6, 7.7s
WP #7: spg=12, count=1, dof=18, n_wps=14, wyckoff=[['4g'], ['8j'], ['4i', '4i'], ['2d', '2c'], ['8j', '4i', '4i', '4i', '4h', '4e', '2b', '2a']]
ID 541-11: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.909, -4.805, 0.091, 0.074 72.731,  0.429, 22.713, -33.0, 7.5s
ID 542-30: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.663, -4.824, 0.137, 0.078
ID 543-48: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.833, -4.432, 0.082, 0.069 87.140,  0.181, 32.604, -41.1, 10.3s
ID 544-57: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.924, -5.362, 0.037, 0.068 61.245,  0.595, 16.106, -26.8, 7.6s
ID 545-62: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.738, -4.770, 0.162, 0.082
ID 546-71: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.900, -4.823, 0.077, 0.255 65.555,  0.536, 18.453, -29.1, 9.5s
ID 547-80: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.768, -4.685, 0.118, 0.076
ID 548-99: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.905, -5.061, 0.070, 0.089 72.730,  0.429, 22.713, -33.0, 7.3s
  Refinement failed; continuing search without refined metrics.
ID 549-105: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.801, -5.054, 0.107, 0.097 [refine-failed]
ID 550-153: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.927, -5.363, 0.036, 0.061 63.558,  0.564, 17.345, -28.0, 17.7s
ID 551-165: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.684, -4.496, 0.113, 0.066
ID 552-169: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.713, -4.694, 0.200, 0.079
ID 553-181: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.798, -4.594, 0.084, 0.076 88.781,  0.150, 33.845, -42.1, 5.7s
ID 554-192: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.856, -4.925, 0.109, 0.088 86.274,  0.197, 31.960, -40.6, 10.4s
ID 555-208: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.826, -5.127, 0.089, 0.069 91.954,  0.088, 36.306, -43.9, 9.8s
ID 556-217: * 56  22   12 C2/m           5.77 4g 8j 4i 4i 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.910, -4.528, 0.096, 0.078 74.353,  0.404, 23.738, -33.9, 7.6s
WP #8: spg=12, count=1, dof=18, n_wps=14, wyckoff=[['4g'], ['4i', '4i'], ['8j'], ['2d', '2c'], ['8j', '4i', '4i', '4i', '4h', '4e', '2b', '2a']]
ID 557-17: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.857, -5.226, 0.072, 0.043 82.037,  0.274, 28.898, -38.2, 11.3s
  Refinement failed; continuing search without refined metrics.
ID 558-46: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.902, -4.797, 0.120, 0.093 [refine-failed]
ID 559-48: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.667, -4.346, 0.132, 0.086
ID 560-70: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.903, -4.965, 0.032, 0.066 63.288,  0.568, 17.198, -27.9, 16.0s
ID 561-80: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.704, -4.636, 0.136, 0.084
ID 562-85: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.797, -4.972, 0.139, 0.073 87.569,  0.173, 32.927, -41.4, 11.7s
ID 563-137: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.896, -5.029, 0.051, 0.071 75.656,  0.383, 24.577, -34.6, 7.7s
ID 564-154: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.866, -4.727, 0.116, 0.092 75.785,  0.380, 24.661, -34.7, 7.8s
ID 565-165: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.856, -5.226, 0.072, 0.063 82.957,  0.258, 29.550, -38.7, 48.8s
ID 566-169: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.833, -4.690, 0.078, 0.082 72.776,  0.429, 22.742, -33.0, 8.7s
ID 567-182: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.950, -5.292, 0.082, 0.089 66.491,  0.523, 18.983, -29.6, 7.3s
ID 568-186: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.853, -5.145, 0.096, 0.089 82.408,  0.267, 29.160, -38.4, 13.4s
ID 569-199: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.947, -5.294, 0.085, 0.077 66.395,  0.524, 18.929, -29.6, 6.8s
ID 570-208: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.858, -5.114, 0.098, 0.069 65.930,  0.531, 18.664, -29.3, 12.9s
ID 571-217: * 56  22   12 C2/m           5.77 4g 4i 4i 8j 2d 2c 8j 4i 4i 4i 4h 4e 2b 2a ,  vol=673.3 Å³ 0.771, -4.547, 0.105, 0.443
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 53.8s
  2) Structure inference: 15h 32m 09.3s
  Total: 15h 38m 03.1s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -7.2901