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F3LiMn2O2_5

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF3LiMn2O2
Crystal Systemmonoclinic
Input SG5
Solved SG9
R20.998
Chi20.0389
Rwp/Wr4.208
Statusaccepted
Valid Structures246
Candidates8
Total Time3h 26m 30.5s
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Search Details

Phase 1 SGs29
Phase 2 Pairs4
Refined Structures175
Refine Failures14
Reached maximum structure limit and Stop further generation.
Log Preview

ID 166-335: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.939, -6.187, 0.020, 0.067  4.298,  0.998,  0.041, -0.2, 15.2s
ID 167-338: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.626, -5.928, 0.014, 0.081
ID 168-339: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.814, -5.944, 0.051, 0.079 69.730,  0.446, 10.687, -29.4, 4.5s
ID 169-345: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.666, -6.166, 0.010, 0.082
ID 170-353: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.804, -6.025, 0.017, 0.069 72.144,  0.407, 11.440, -30.5, 9.6s
ID 171-355: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.706, -5.880, 0.057, 0.087 87.104,  0.136, 16.676, -38.0, 38.4s
ID 172-360: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.913, -6.165, 0.002, 0.090  5.839,  0.996,  0.075, -0.9, 9.1s
ID 173-361: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.941, -6.165, 0.004, 0.083  9.445,  0.990,  0.196, -2.3, 7.2s
ID 174-363: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.663, -5.853, 0.066, 0.091
ID 175-365: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.787, -6.148, 0.030, 0.080 76.642,  0.331, 12.911, -32.7, 26.9s
ID 176-367: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.936, -6.188, 0.023, 0.091  4.295,  0.998,  0.041, -0.2, 35.1s
  Refinement failed; continuing search without refined metrics.
ID 177-368: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.852, -6.161, 0.057, 0.072 [refine-failed]
ID 178-369: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.941, -6.148, 0.007, 0.087  4.423,  0.998,  0.043, -0.3, 17.3s
ID 179-370: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.883, -6.108, 0.025, 0.068 50.460,  0.710,  5.596, -20.2, 16.1s
ID 180-371: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.592, -6.104, 0.038, 0.070
ID 181-374: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.654, -6.130, 0.031, 0.074
ID 182-375: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.620, -6.053, 0.038, 0.060
ID 183-376: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.925, -6.194, 0.009, 0.074 12.941,  0.981,  0.368, -3.8, 8.1s
ID 184-377: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.654, -6.003, 0.016, 0.078
ID 185-378: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.832, -6.134, 0.018, 0.077 71.423,  0.419, 11.212, -30.2, 60.0s
ID 186-385: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.625, -5.733, 0.020, 0.065
ID 187-389: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.686, -5.904, 0.041, 0.082
ID 188-391: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.896, -6.106, 0.028, 0.068  8.468,  0.992,  0.158, -1.9, 15.0s
ID 189-393: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.893, -6.139, 0.008, 0.089 56.350,  0.638,  6.979, -23.0, 5.5s
ID 190-394: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.834, -6.120, 0.019, 0.082 66.760,  0.492,  9.796, -27.9, 41.3s
ID 191-395: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.773, -6.074, 0.013, 0.067 80.222,  0.267, 14.145, -34.5, 11.9s
ID 192-396: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.911, -6.165, 0.002, 0.095  5.926,  0.996,  0.077, -0.9, 8.8s
ID 193-398: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.745, -6.073, 0.012, 0.075 84.683,  0.183, 15.762, -36.8, 39.9s
ID 194-402: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.944, -6.269, 0.004, 0.059  4.408,  0.998,  0.043, -0.3, 9.6s
ID 195-403: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.830, -6.135, 0.016, 0.092 72.889,  0.395, 11.677, -30.9, 43.5s
ID 196-405: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.695, -5.908, 0.083, 0.072
ID 197-406: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.522, -6.002, 0.084, 0.088
ID 198-408: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.946, -6.261, 0.000, 0.062  4.212,  0.998,  0.039, -0.2, 8.7s
ID 199-411: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.830, -5.996, 0.039, 0.082 78.842,  0.292, 13.663, -33.8, 5.9s
ID 200-414: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.844, -6.068, 0.008, 0.059 68.751,  0.462, 10.389, -28.9, 4.1s
ID 201-417: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.791, -6.149, 0.030, 0.068 75.880,  0.344, 12.655, -32.4, 3.8s
ID 202-418: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.872, -6.079, 0.025, 0.089 68.284,  0.469, 10.248, -28.7, 6.9s
ID 203-420: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.936, -6.182, 0.015, 0.094  4.289,  0.998,  0.040, -0.2, 22.1s
  Refinement failed; continuing search without refined metrics.
ID 204-424: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.708, -6.110, 0.035, 0.074 [refine-failed]
ID 205-425: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.627, -5.948, 0.028, 0.066
ID 206-427: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.609, -6.076, 0.039, 0.084
ID 207-430: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.768, -5.969, 0.024, 0.080 81.535,  0.243, 14.612, -35.2, 12.9s
ID 208-431: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.839, -6.076, 0.009, 0.071 80.754,  0.257, 14.333, -34.8, 4.3s
ID 209-432: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.946, -6.269, 0.003, 0.055  4.211,  0.998,  0.039, -0.2, 8.2s
ID 210-433: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.635, -6.123, 0.018, 0.056
ID 211-434: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.913, -6.193, 0.009, 0.067 12.765,  0.981,  0.358, -3.7, 7.7s
ID 212-436: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.927, -6.169, 0.000, 0.086  9.069,  0.991,  0.181, -2.2, 6.9s
  Refinement failed; continuing search without refined metrics.
ID 213-437: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.798, -5.848, 0.061, 0.072 [refine-failed]
ID 214-444: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.659, -5.927, 0.055, 0.072
ID 215-446: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.692, -5.970, 0.030, 0.080
ID 216-449: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.784, -6.036, 0.040, 0.079 84.870,  0.180, 15.831, -36.8, 13.9s
ID 217-450: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.945, -6.263, 0.002, 0.086  4.227,  0.998,  0.039, -0.2, 8.7s
ID 218-453: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.914, -6.166, 0.003, 0.072  5.926,  0.996,  0.077, -0.9, 7.7s
ID 219-454: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.684, -6.070, 0.057, 0.074
ID 220-455: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.926, -6.107, 0.022, 0.060  4.487,  0.998,  0.044, -0.3, 7.5s
ID 221-456: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.712, -6.072, 0.023, 0.087 83.317,  0.209, 15.257, -36.1, 38.0s
ID 222-457: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.918, -6.168, 0.000, 0.084  5.770,  0.996,  0.073, -0.8, 9.0s
ID 223-459: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.792, -6.008, 0.052, 0.083 74.484,  0.368, 12.194, -31.7, 6.2s
ID 224-462: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.808, -5.931, 0.028, 0.077 74.987,  0.360, 12.359, -31.9, 4.4s
ID 225-467: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.919, -6.108, 0.022, 0.071 51.353,  0.700,  5.796, -20.7, 4.7s
ID 226-468: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.613, -6.141, 0.038, 0.056
ID 227-469: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.632, -6.061, 0.043, 0.071
ID 228-470: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.688, -6.076, 0.026, 0.054
ID 229-472: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.946, -6.269, 0.003, 0.077  4.230,  0.998,  0.039, -0.2, 8.9s
ID 230-474: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.849, -6.113, 0.012, 0.095 66.939,  0.490,  9.848, -28.0, 23.6s
ID 231-482: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.730, -6.064, 0.023, 0.087 87.415,  0.130, 16.795, -38.1, 35.9s
ID 232-484: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.870, -6.120, 0.001, 0.080 60.793,  0.579,  8.123, -25.1, 5.6s
ID 233-485: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.934, -6.187, 0.023, 0.095  4.291,  0.998,  0.040, -0.2, 33.9s
ID 234-487: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.676, -6.167, 0.008, 0.093
ID 235-489: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.840, -6.078, 0.010, 0.068 66.058,  0.503,  9.591, -27.6, 51.7s
ID 236-490: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.802, -5.948, 0.027, 0.071 72.915,  0.394, 11.686, -30.9, 6.9s
ID 237-491: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.906, -6.148, 0.014, 0.092 56.927,  0.631,  7.123, -23.2, 5.9s
  Refinement failed; continuing search without refined metrics.
ID 238-492: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.870, -6.028, 0.054, 0.080 [refine-failed]
ID 239-494: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.924, -6.142, 0.002, 0.082  5.902,  0.996,  0.077, -0.9, 20.8s
ID 240-495: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.812, -5.986, 0.042, 0.089 73.624,  0.383, 11.914, -31.3, 6.0s
ID 241-496: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.916, -6.166, 0.002, 0.089  5.852,  0.996,  0.075, -0.9, 7.1s
ID 242-498: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.919, -6.195, 0.010, 0.067  4.342,  0.998,  0.041, -0.2, 9.8s
ID 243-500: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.661, -6.099, 0.040, 0.060
ID 244-501: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.702, -5.941, 0.047, 0.096 85.652,  0.164, 16.124, -37.2, 13.5s
ID 245-502: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.702, -6.111, 0.034, 0.073 81.894,  0.236, 14.740, -35.4, 59.7s
ID 246-504: * 32  28    9 Cc             3.78 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=361.9 Å³ 0.839, -5.890, 0.014, 0.081 61.719,  0.566,  8.372, -25.5, 9.1s
Metrics: Wr=4.2080, R2=0.9980, Chi2=0.0389, score=-0.1940, accepted=True, E=-6.2661, dE=0.0034
Early stop: excellent solution found.

Final refinement results: Wr=4.2080, R2=0.9980, Chi2=0.0389
Best structure saved to 0518/cifs/Match_F3LiMn2O2_9.cif
Accepted solution: spg=9, Wr=4.2080, R2=0.9980, Chi2=0.0389, score=-0.1940, E=-6.2661, dE=0.0034, 
Good fit found early: spg=9, R2=0.9980, Chi2=0.0389, dE_global=0.0034. Stopping search after pair 1/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 16.4s
  2) Structure inference: 3h 11m 14.2s
  Total: 3h 26m 30.5s
Best solution: spg=9, Wr=4.2080, R2=0.9980, Chi2=0.0389, score=-0.1940, E=-6.2661, dE=0.0034, 
Return best result in spg=9.
Best inferred-SG score observed: -0.1940