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BaMn4O8_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBaMn4O8
Crystal Systemmonoclinic
Input SG12
Solved SG15
R20.9943
Chi20.223
Rwp/Wr7.1315
Statusbest_result
Valid Structures458
Candidates10
Total Time11h 34m 51.4s
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Search Details

Phase 1 SGs20
Phase 2 Pairs4
Refined Structures408
Refine Failures35
Reached maximum structure limit and Stop further generation.
Log Preview

ID 374-308: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.949, -6.767, 0.045, 0.082 59.205,  0.605, 15.368, -25.8, 19.9s
ID 375-312: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.963, -6.749, 0.059, 0.068  7.148,  0.994,  0.224, -1.4, 9.7s
ID 376-316: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.926, -6.983, 0.039, 0.063 66.411,  0.503, 19.336, -29.7, 6.6s
ID 377-317: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.907, -6.760, 0.100, 0.057 61.131,  0.579, 16.384, -26.9, 10.7s
ID 378-323: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.957, -6.992, 0.039, 0.086  3.448,  0.999,  0.052, 0.1, 11.6s
ID 379-328: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.968, -6.757, 0.067, 0.087  3.444,  0.999,  0.052, 0.1, 20.9s
ID 380-331: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.180, 0.003, 0.098  9.395,  0.990,  0.387, -2.4, 11.5s
ID 381-336: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.960, -6.951, 0.008, 0.090  9.254,  0.990,  0.375, -2.3, 12.0s
ID 382-337: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.931, -7.086, 0.033, 0.064 74.670,  0.372, 24.445, -34.2, 30.6s
ID 383-341: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.930, -7.086, 0.031, 0.092 74.270,  0.378, 24.184, -34.0, 8.7s
  Refinement failed; continuing search without refined metrics.
ID 384-346: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.903, -6.463, 0.060, 0.341 [refine-failed]
ID 385-353: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.950, -6.762, 0.070, 0.074 67.384,  0.488, 19.907, -30.2, 16.1s
ID 386-359: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.183, 0.006, 0.080 11.781,  0.984,  0.608, -3.4, 11.4s
ID 387-360: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.942, -7.001, 0.026, 0.077 15.255,  0.974,  1.020, -4.8, 27.5s
ID 388-361: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.958, -6.749, 0.048, 0.072  4.854,  0.997,  0.103, -0.5, 11.9s
ID 389-362: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.935, -6.769, 0.051, 0.080 67.443,  0.487, 19.942, -30.2, 7.1s
ID 390-366: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.183, 0.006, 0.078  7.463,  0.994,  0.244, -1.5, 11.3s
ID 391-367: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.178, 0.004, 0.088 74.466,  0.375, 24.311, -34.1, 15.1s
ID 392-368: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.971, -6.715, 0.046, 0.072 66.191,  0.506, 19.208, -29.6, 7.2s
ID 393-369: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.962, -6.765, 0.067, 0.092 77.943,  0.315, 26.635, -36.0, 25.2s
ID 394-370: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.960, -6.993, 0.040, 0.084 76.848,  0.334, 25.892, -35.4, 6.1s
ID 395-374: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.952, -6.974, 0.037, 0.066 62.379,  0.561, 17.060, -27.5, 59.8s
ID 396-376: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.953, -6.752, 0.063, 0.068 74.889,  0.368, 24.588, -34.3, 7.5s
  Refinement failed; continuing search without refined metrics.
ID 397-377: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.872, -6.655, 0.070, 0.094 [refine-failed]
ID 398-380: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.181, 0.006, 0.097  8.523,  0.992,  0.318, -2.0, 21.6s
ID 399-381: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.180, 0.004, 0.070 73.111,  0.398, 23.435, -33.3, 9.2s
ID 400-384: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.935, -6.498, 0.117, 0.069 74.983,  0.366, 24.650, -34.4, 8.7s
ID 401-386: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.945, -7.000, 0.023, 0.063 17.771,  0.964,  1.385, -5.9, 39.6s
ID 402-388: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.953, -6.756, 0.079, 0.076 76.178,  0.346, 25.442, -35.0, 9.4s
ID 403-390: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.950, -6.704, 0.054, 0.058 67.545,  0.486, 20.002, -30.3, 13.1s
ID 404-391: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.956, -6.978, 0.044, 0.084 64.780,  0.527, 18.398, -28.8, 14.4s
ID 405-393: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.950, -6.587, 0.072, 0.070 78.413,  0.307, 26.957, -36.3, 13.7s
ID 406-398: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.957, -6.978, 0.023, 0.080  7.833,  0.993,  0.269, -1.7, 33.0s
ID 407-401: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.949, -6.766, 0.047, 0.080 59.671,  0.599, 15.611, -26.1, 17.6s
ID 408-402: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.953, -6.999, 0.027, 0.062  7.002,  0.994,  0.215, -1.4, 14.1s
ID 409-404: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.963, -6.678, 0.063, 0.090  3.455,  0.999,  0.052, 0.1, 23.7s
ID 410-405: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.931, -7.083, 0.035, 0.094 15.572,  0.973,  1.063, -5.0, 12.7s
ID 411-412: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.940, -7.034, 0.021, 0.251 68.747,  0.467, 20.721, -30.9, 17.5s
ID 412-413: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.183, 0.006, 0.080  8.226,  0.992,  0.297, -1.9, 11.7s
ID 413-419: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.931, -7.084, 0.039, 0.074 70.007,  0.448, 21.487, -31.6, 13.8s
ID 414-420: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.934, -7.077, 0.043, 0.088  3.493,  0.999,  0.053, 0.1, 14.4s
ID 415-422: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.958, -6.988, 0.040, 0.086 11.541,  0.985,  0.584, -3.3, 19.5s
ID 416-423: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.933, -7.084, 0.033, 0.082 73.512,  0.391, 23.692, -33.6, 17.7s
ID 417-425: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.005, 0.060 74.893,  0.368, 24.591, -34.3, 22.9s
  Refinement failed; continuing search without refined metrics.
ID 418-430: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.923, -6.921, 0.071, 0.319 [refine-failed]
ID 419-431: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.964, -6.723, 0.064, 0.071 76.228,  0.345, 25.476, -35.1, 18.7s
ID 420-432: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.958, -6.748, 0.046, 0.092 51.535,  0.701, 11.644, -21.9, 5.9s
ID 421-437: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.006, 0.060 74.310,  0.378, 24.209, -34.0, 24.2s
ID 422-441: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.005, 0.075 74.912,  0.367, 24.604, -34.3, 21.6s
ID 423-443: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.181, 0.004, 0.089 74.360,  0.377, 24.242, -34.0, 25.1s
ID 424-444: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.926, -6.993, 0.026, 0.134 68.117,  0.477, 20.342, -30.6, 7.5s
ID 425-445: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.860, -6.649, 0.072, 0.079 76.889,  0.334, 25.919, -35.4, 6.5s
ID 426-446: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.181, 0.004, 0.073 74.645,  0.372, 24.428, -34.2, 23.4s
ID 427-447: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.950, -6.988, 0.022, 0.048 81.020,  0.260, 28.779, -37.8, 9.5s
ID 428-448: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.937, -6.735, 0.028, 0.079 66.173,  0.506, 19.198, -29.5, 13.3s
ID 429-449: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.928, -6.142, 0.077, 0.098 80.605,  0.268, 28.485, -37.5, 12.0s
ID 430-450: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.944, -6.735, 0.027, 0.060 53.662,  0.675, 12.625, -23.0, 5.7s
ID 431-451: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.973, -7.029, 0.020, 0.097  3.449,  0.999,  0.052, 0.1, 11.6s
ID 432-453: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.956, -6.756, 0.087, 0.086 75.725,  0.354, 25.140, -34.8, 9.2s
ID 433-455: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.953, -6.972, 0.044, 0.081  3.570,  0.999,  0.056, 0.1, 20.8s
ID 434-457: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.948, -6.699, 0.056, 0.081 59.932,  0.595, 15.747, -26.2, 16.5s
ID 435-458: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.005, 0.071 74.573,  0.373, 24.381, -34.1, 23.7s
  Refinement failed; continuing search without refined metrics.
ID 436-462: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.916, -6.758, 0.105, 0.083 [refine-failed]
ID 437-466: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.933, -6.769, 0.065, 0.078 72.968,  0.400, 23.343, -33.3, 51.2s
ID 438-467: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.981, -7.181, 0.005, 0.075  8.987,  0.991,  0.354, -2.2, 10.9s
ID 439-476: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.967, -6.730, 0.046, 0.060 68.631,  0.469, 20.651, -30.9, 9.5s
ID 440-479: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.933, -7.085, 0.031, 0.078 73.864,  0.385, 23.920, -33.8, 32.8s
ID 441-485: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.949, -6.965, 0.026, 0.085 65.270,  0.520, 18.677, -29.1, 29.1s
  Refinement failed; continuing search without refined metrics.
ID 442-490: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.859, -6.678, 0.116, 0.077 [refine-failed]
ID 443-491: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.973, -7.008, 0.020, 0.089 12.056,  0.984,  0.637, -3.5, 22.8s
ID 444-492: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.965, -6.692, 0.080, 0.080 76.002,  0.349, 25.324, -34.9, 13.0s
ID 445-494: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.954, -6.982, 0.039, 0.076 68.994,  0.463, 20.869, -31.1, 17.4s
ID 446-500: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.944, -6.660, 0.058, 0.078 76.148,  0.346, 25.422, -35.0, 22.6s
ID 447-501: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.954, -6.750, 0.053, 0.056 78.477,  0.306, 27.001, -36.3, 7.8s
ID 448-502: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.183, 0.006, 0.077  9.058,  0.991,  0.360, -2.2, 9.8s
ID 449-503: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.980, -7.183, 0.006, 0.062  7.454,  0.994,  0.244, -1.5, 10.3s
ID 450-504: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.005, 0.076 74.308,  0.378, 24.208, -34.0, 25.5s
ID 451-505: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.969, -6.711, 0.058, 0.061 64.575,  0.530, 18.282, -28.7, 7.7s
ID 452-508: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.912, -6.634, 0.117, 0.061 61.405,  0.575, 16.531, -27.0, 13.6s
ID 453-509: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.956, -6.602, 0.114, 0.082 61.752,  0.570, 16.718, -27.2, 18.8s
ID 454-512: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.978, -7.182, 0.005, 0.058 74.411,  0.376, 24.275, -34.1, 22.9s
ID 455-513: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.942, -6.605, 0.111, 0.083 78.466,  0.306, 26.993, -36.3, 24.6s
ID 456-514: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.965, -6.719, 0.046, 0.076 55.550,  0.652, 13.529, -23.9, 7.8s
  Refinement failed; continuing search without refined metrics.
ID 457-515: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.957, -6.729, 0.109, 0.076 [refine-failed]
ID 458-520: * 52  22   15 C2/c           5.31 4c 8f 8f 8f 8f 8f 8f ,  vol=606.5 Å³ 0.948, -6.669, 0.053, 0.090 58.408,  0.615, 14.957, -25.4, 16.5s
Metrics: Wr=7.1315, R2=0.9943, Chi2=0.2230, score=-1.4058, accepted=False, E=-7.1821, dE=0.0012
Stopping after pair 1/4 (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: 13m 12.3s
  2) Structure inference: 11h 21m 39.1s
  Total: 11h 34m 51.4s
No acceptance; return best result in spg=15
Best inferred-SG score observed: -1.3352