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LiMnO4P_40

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLiMnO4P
Crystal Systemorthorhombic
Input SG40
Solved SG5
R20.9977
Chi20.048
Rwp/Wr4.3183
Statusaccepted
Valid Structures149
Candidates96
Total Time2h 20m 25.1s
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Search Details

Phase 1 SGs51
Phase 2 Pairs11
Refined Structures93
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview

ID 75-55: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.715, -6.504, 0.030, 0.070 74.725,  0.324, 14.365, -32.3, 54.9s
ID 76-62: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.606, -6.422, 0.017, 0.070
ID 77-63: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.476, -6.581, 0.063, 0.090
ID 78-70: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.818, -6.475, 0.032, 0.324 72.139,  0.370, 13.388, -31.0, 2.0s
ID 79-72: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.734, -6.959, 0.018, 0.069 76.314,  0.295, 14.983, -33.1, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 80-76: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.756, -6.896, 0.021, 0.482 [refine-failed]
ID 81-77: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.803, -6.856, 0.034, 0.198 68.768,  0.427, 12.166, -29.3, 25.2s
ID 82-79: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.609, -5.179, 0.038, 0.308
ID 83-81: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.742, -6.961, 0.024, 0.066 74.463,  0.328, 14.265, -32.1, 59.5s
ID 84-83: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.595, -6.657, 0.031, 0.068
ID 85-85: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.564, -6.635, 0.034, 0.081
ID 86-86: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.544, -5.653, 0.045, 0.438
ID 87-87: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.600, -6.615, 0.052, 0.094
ID 88-88: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.738, -6.959, 0.020, 0.072 76.156,  0.298, 14.921, -33.0, 4.2s
ID 89-90: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.737, -6.646, 0.045, 0.091 66.144,  0.470, 11.255, -28.0, 12.8s
ID 90-91: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.606, -6.922, 0.030, 0.082
ID 91-92: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.598, -6.922, 0.032, 0.077
ID 92-93: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.705, -6.931, 0.034, 0.063 76.443,  0.292, 15.033, -33.1, 4.6s
ID 93-97: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.869, -6.943, 0.029, 0.076 53.928,  0.648,  7.482, -22.1, 4.3s
ID 94-99: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.905, -6.931, 0.008, 0.048 54.883,  0.635,  7.749, -22.6, 2.4s
ID 95-102: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.698, -6.642, 0.026, 0.063
ID 96-103: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.828, -6.164, 0.036, 0.078 61.761,  0.538,  9.813, -25.9, 2.7s
ID 97-106: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.845, -6.936, 0.037, 0.068 61.815,  0.537,  9.831, -25.9, 2.3s
ID 98-109: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.478, -6.606, 0.047, 0.072
ID 99-110: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.758, -6.960, 0.033, 0.095 74.580,  0.326, 14.309, -32.2, 43.2s
  Refinement failed; continuing search without refined metrics.
ID 100-111: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.750, -6.961, 0.023, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 101-115: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.731, -6.960, 0.023, 0.093 [refine-failed]
ID 102-116: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.545, -6.216, 0.036, 0.097
ID 103-118: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.841, -6.933, 0.038, 0.084 62.910,  0.521, 10.182, -26.4, 10.8s
ID 104-120: * 28  24    5 C2             3.39 4c 4c 4c 4c 4c 4c 2b 2a ,  vol=307.6 Å³ 0.743, -6.960, 0.025, 0.071 76.044,  0.300, 14.877, -32.9, 4.1s
Metrics: Wr=15.9781, R2=0.9691, Chi2=0.6568, score=-5.0690, accepted=False, E=-6.9029, dE=0.0585

Final refinement results: Wr=15.9781, R2=0.9691, Chi2=0.6568
Best structure saved to 0510/cifs/Match_LiMnO4P_5.cif
WP #3: spg=5, count=1, dof=20, n_wps=8, wyckoff=[['4c'], ['2b', '2a'], ['4c', '4c', '4c', '4c'], ['4c']]
ID 105-4: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.609, -6.917, 0.025, 0.091
ID 106-5: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.906, -6.665, 0.013, 0.069 53.308,  0.656,  7.311, -21.8, 3.6s
ID 107-7: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.724, -6.904, 0.049, 0.098 70.690,  0.395, 12.856, -30.3, 3.4s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 108-9: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.893, -6.923, 0.028, 0.070 [refine-failed]
ID 109-11: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.862, -6.318, 0.019, 0.065 62.099,  0.533,  9.921, -26.0, 10.7s
ID 110-13: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.917, -7.055, 0.012, 0.194  7.206,  0.994,  0.134, -1.4, 5.2s [best-energy-ok]
ID 111-14: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.869, -6.282, 0.024, 0.070 60.710,  0.554,  9.482, -25.4, 4.7s
ID 112-16: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.928, -7.071, 0.007, 0.077  7.995,  0.992,  0.164, -1.7, 5.1s
ID 113-18: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.911, -6.201, 0.054, 0.051 50.183,  0.695,  6.479, -20.3, 2.4s
ID 114-20: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.802, -6.201, 0.061, 0.082 64.521,  0.496, 10.710, -27.2, 10.8s
ID 115-24: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.651, -6.039, 0.012, 0.069
ID 116-25: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.894, -6.332, 0.035, 0.081 55.341,  0.629,  7.879, -22.8, 3.9s
ID 117-30: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.834, -5.741, 0.048, 0.081 62.465,  0.527, 10.038, -26.2, 2.3s
ID 118-35: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.944, -6.444, 0.021, 0.069  7.229,  0.994,  0.134, -1.4, 5.5s
ID 119-40: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.903, -7.061, 0.024, 0.090  5.810,  0.996,  0.087, -0.8, 6.7s [best-energy-ok]
ID 120-44: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.969, -7.096, 0.003, 0.112  4.320,  0.998,  0.048, -0.2, 4.0s [best-energy-ok]
ID 121-46: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.712, -6.905, 0.046, 0.073 73.248,  0.350, 13.803, -31.5, 3.0s
ID 122-50: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.930, -7.070, 0.006, 0.094  5.383,  0.996,  0.075, -0.7, 6.5s
ID 123-51: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.969, -7.100, 0.001, 0.093  4.318,  0.998,  0.048, -0.2, 4.6s [best-energy-ok]
ID 124-55: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.921, -7.071, 0.007, 0.081  6.430,  0.995,  0.106, -1.1, 7.5s
ID 125-58: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.935, -7.067, 0.007, 0.073  4.332,  0.998,  0.048, -0.2, 5.7s
ID 126-60: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.905, -7.030, 0.014, 0.210  6.625,  0.995,  0.113, -1.2, 6.8s
ID 127-63: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.641, -6.233, 0.054, 0.072
ID 128-65: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.747, -6.274, 0.041, 0.050
ID 129-67: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.913, -7.068, 0.008, 0.087 50.286,  0.694,  6.505, -20.4, 2.1s
ID 130-69: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.921, -7.066, 0.015, 0.088  5.726,  0.996,  0.084, -0.8, 5.7s
ID 131-70: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.917, -7.069, 0.008, 0.069  5.231,  0.997,  0.070, -0.6, 6.3s
ID 132-71: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.917, -7.069, 0.008, 0.063  5.373,  0.997,  0.074, -0.7, 6.1s
ID 133-76: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.747, -6.525, 0.060, 0.068
ID 134-81: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.923, -7.070, 0.006, 0.091  4.526,  0.998,  0.053, -0.3, 6.5s
ID 135-83: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.764, -6.500, 0.035, 0.077
ID 136-84: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.808, -6.574, 0.051, 0.099 62.307,  0.530,  9.988, -26.1, 31.1s
ID 137-89: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.652, -6.515, 0.035, 0.064
ID 138-91: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.969, -7.100, 0.003, 0.076  4.320,  0.998,  0.048, -0.2, 4.6s
ID 139-97: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.969, -7.101, 0.001, 0.088  4.444,  0.998,  0.051, -0.3, 7.2s
ID 140-102: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.864, -6.442, 0.050, 0.092 62.405,  0.528, 10.019, -26.2, 7.5s
  Refinement failed; continuing search without refined metrics.
ID 141-104: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.811, -6.280, 0.071, 0.070 [refine-failed]
ID 142-110: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.918, -7.069, 0.010, 0.063  5.217,  0.997,  0.070, -0.6, 11.7s
ID 143-112: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.732, -6.518, 0.077, 0.060
ID 144-114: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.968, -7.102, 0.001, 0.074  4.323,  0.998,  0.048, -0.2, 3.1s
ID 145-116: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.809, -7.023, 0.032, 0.064 63.580,  0.510, 10.400, -26.7, 55.8s
ID 146-118: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.885, -5.896, 0.067, 0.081 55.637,  0.625,  7.964, -22.9, 4.7s
ID 147-119: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.702, -6.577, 0.045, 0.092
ID 148-120: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.923, -7.070, 0.007, 0.055  5.612,  0.996,  0.081, -0.8, 5.0s
ID 149-122: * 28  24    5 C2             3.39 4c 2b 2a 4c 4c 4c 4c 4c ,  vol=307.6 Å³ 0.935, -7.069, 0.007, 0.079  4.374,  0.998,  0.049, -0.3, 4.5s
Metrics: Wr=4.3183, R2=0.9977, Chi2=0.0480, score=-0.2403, accepted=True, E=-7.1005, dE=0.0018
Early stop: excellent solution found.

Final refinement results: Wr=4.3183, R2=0.9977, Chi2=0.0480
Best structure saved to 0510/cifs/Match_LiMnO4P_5.cif
Accepted solution: spg=5, Wr=4.3183, R2=0.9977, Chi2=0.0480, score=-0.2403, E=-7.1005, dE=0.0018, 
Good fit found early: spg=5, R2=0.9977, Chi2=0.0480, dE_global=0.0018. Stopping search after pair 2/11 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 43.2s
  2) Structure inference: 2h 12m 41.9s
  Total: 2h 20m 25.1s
Best solution: spg=5, Wr=4.3183, R2=0.9977, Chi2=0.0480, score=-0.2403, E=-7.1005, dE=0.0018, 
Return best result in spg=5.
Best inferred-SG score observed: -0.2403