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Bi2MgO5_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBi2MgO5
Crystal Systemorthorhombic
Input SG63
Solved SG60
R20.9989
Chi20.0287
Rwp/Wr3.183
Statusaccepted
Valid Structures250
Candidates72
Total Time2h 21m 25.0s
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Search Details

Phase 1 SGs87
Phase 2 Pairs40
Refined Structures142
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

ID 173-49: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.667, -5.079, 0.007, 0.088
ID 174-53: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.766, -5.135, 0.005, 0.070 78.860,  0.344, 17.591, -34.5, 32.0s
ID 175-54: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.792, -5.327, 0.011, 0.094 73.542,  0.430, 15.298, -31.8, 3.4s
ID 176-56: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.739, -5.077, 0.007, 0.067
ID 177-60: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.693, -5.517, 0.050, 0.087
ID 178-62: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.722, -5.542, 0.034, 0.079 80.502,  0.317, 18.330, -35.4, 4.6s
ID 179-63: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.781, -5.413, 0.008, 0.089 74.593,  0.413, 15.738, -32.4, 2.9s
ID 180-64: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.691, -5.444, 0.018, 0.090
ID 181-69: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.750, -5.522, 0.018, 0.090 77.918,  0.360, 17.173, -34.1, 13.9s [best-energy-ok]
ID 182-70: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.727, -5.575, 0.033, 0.077 80.124,  0.323, 18.159, -35.2, 15.3s
ID 183-72: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.778, -5.412, 0.005, 0.095 75.549,  0.398, 16.144, -32.9, 3.4s
ID 184-73: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.728, -5.542, 0.035, 0.074 80.056,  0.324, 18.128, -35.2, 4.4s
ID 185-74: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.736, -5.290, 0.015, 0.096 77.771,  0.362, 17.108, -34.0, 13.5s
ID 186-78: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.733, -5.256, 0.016, 0.090 80.348,  0.319, 18.260, -35.3, 34.4s
ID 187-79: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.765, -5.317, 0.012, 0.067 79.410,  0.335, 17.837, -34.8, 51.9s
ID 188-85: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.694, -5.517, 0.047, 0.085
ID 189-86: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.749, -5.521, 0.018, 0.068 77.958,  0.359, 17.190, -34.1, 14.0s
ID 190-87: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.714, -5.181, 0.018, 0.054 81.111,  0.306, 18.609, -35.7, 8.7s
ID 191-89: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.724, -5.542, 0.034, 0.056 80.147,  0.323, 18.169, -35.2, 3.8s
ID 192-90: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.657, -5.126, 0.024, 0.335
ID 193-91: * 32  14   56 Pccn           6.69 8e 4c 8e 8e 4d ,  vol=518.5 Å³ 0.741, -5.572, 0.028, 0.096 79.151,  0.339, 17.721, -34.7, 12.1s
Metrics: Wr=77.9182, R2=0.3597, Chi2=17.1727, score=-34.0623, accepted=False, E=-5.5219, dE=0.0717

Final refinement results: Wr=77.9182, R2=0.3597, Chi2=17.1727
Best structure saved to 0510/cifs/Match_Bi2MgO5_56.cif

[Pair 5/40] vol=518.5 Å³, spg=60, dims=   4.313    10.961    10.970: 1 WP choices.
WP #1: spg=60, count=6, dof=11, n_wps=5, wyckoff=[['8d'], ['4c'], ['8d', '8d', '4c']]
ID 194-1: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.816, -4.846, 0.015, 0.069 66.183,  0.538, 12.389, -28.1, 10.3s
ID 195-2: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.838, -5.360, 0.042, 0.070 62.038,  0.594, 10.886, -26.1, 2.7s
ID 196-3: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.835, -5.310, 0.010, 0.098 63.117,  0.580, 11.268, -26.6, 2.3s
ID 197-5: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.737, -5.299, 0.039, 0.071 80.828,  0.311, 18.479, -35.6, 14.9s
ID 198-7: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.700, -5.306, 0.011, 0.051
ID 199-8: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.681, -5.365, 0.023, 0.057
ID 200-10: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.966, -5.511, 0.010, 0.075 12.779,  0.983,  0.462, -3.7, 4.7s [best-energy-ok]
ID 201-12: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.760, -5.341, 0.003, 0.085 75.675,  0.396, 16.198, -32.9, 7.7s
ID 202-15: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.966, -5.466, 0.019, 0.057  6.708,  0.995,  0.127, -1.2, 6.8s
ID 203-16: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.957, -5.496, 0.009, 0.093 14.713,  0.977,  0.612, -4.5, 5.5s
ID 204-17: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.967, -5.465, 0.018, 0.080  6.733,  0.995,  0.128, -1.2, 7.0s
ID 205-19: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.899, -5.236, 0.009, 0.070 10.082,  0.989,  0.288, -2.6, 6.1s
ID 206-20: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.767, -5.435, 0.032, 0.100 70.606,  0.474, 14.101, -30.4, 5.2s
ID 207-21: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.969, -5.044, 0.004, 0.078  3.213,  0.999,  0.029, 0.2, 8.5s
ID 208-22: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.693, -5.483, 0.005, 0.077
ID 209-24: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.618, -5.056, 0.040, 0.096
ID 210-25: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.678, -5.366, 0.002, 0.064
ID 211-26: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.777, -5.454, 0.008, 0.093 69.163,  0.495, 13.530, -29.6, 3.1s
ID 212-27: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.627, -4.925, 0.001, 0.084
ID 213-30: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.664, -5.306, 0.030, 0.084
ID 214-31: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.923, -5.263, 0.033, 0.080 10.003,  0.989,  0.283, -2.6, 7.5s
ID 215-32: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.650, -5.369, 0.031, 0.086
ID 216-35: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.718, -5.110, 0.020, 0.076 81.513,  0.299, 18.794, -35.9, 14.5s
ID 217-36: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.582, -5.381, 0.030, 0.057
ID 218-37: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.822, -5.079, 0.002, 0.071 64.852,  0.556, 11.896, -27.5, 3.4s
ID 219-38: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.936, -5.540, 0.029, 0.080 39.865,  0.832,  4.495, -15.6, 4.6s
ID 220-39: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.643, -5.164, 0.007, 0.077
ID 221-42: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.964, -5.469, 0.018, 0.064 12.628,  0.983,  0.451, -3.7, 6.1s
ID 222-43: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.714, -5.324, 0.024, 0.060 78.490,  0.350, 17.426, -34.4, 5.7s
ID 223-44: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.750, -5.228, 0.010, 0.184 77.505,  0.366, 16.991, -33.9, 6.8s
ID 224-48: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.966, -5.520, 0.002, 0.075  8.641,  0.992,  0.211, -2.0, 6.6s [best-energy-ok]
ID 225-51: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.656, -4.915, 0.025, 0.058
ID 226-52: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.648, -3.029, 0.257, 0.040
ID 227-53: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.821, -4.954, 0.037, 0.096 69.326,  0.493, 13.594, -29.7, 33.8s
ID 228-54: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.990, -5.625, 0.004, 0.043  3.223,  0.999,  0.029, 0.2, 6.9s [best-energy-ok]
ID 229-55: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.619, -5.467, 0.007, 0.060
ID 230-56: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.603, -5.389, 0.038, 0.095
ID 231-58: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.752, -4.856, 0.015, 0.077
ID 232-62: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.938, -5.458, 0.011, 0.044  9.506,  0.990,  0.256, -2.4, 6.5s
ID 233-63: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.605, -5.153, 0.042, 0.217
ID 234-64: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.637, -5.370, 0.031, 0.079
ID 235-65: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.893, -4.974, 0.005, 0.086 56.162,  0.667,  8.922, -23.2, 28.6s
ID 236-66: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.655, -2.897, 0.016, 0.248
ID 237-67: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.607, -5.327, 0.005, 0.075
ID 238-68: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.607, -5.389, 0.037, 0.088
ID 239-70: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.793, -5.364, 0.005, 0.076 69.660,  0.488, 13.726, -29.9, 10.2s
ID 240-71: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.643, -5.189, 0.020, 0.087
ID 241-72: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.626, -5.384, 0.018, 0.058
ID 242-73: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.939, -5.540, 0.030, 0.066  3.183,  0.999,  0.029, 0.2, 7.8s [best-energy-ok]
ID 243-76: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.938, -5.443, 0.006, 0.068  7.416,  0.994,  0.156, -1.5, 7.3s
ID 244-79: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.591, -5.363, 0.028, 0.075
ID 245-80: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.795, -5.260, 0.010, 0.065 70.038,  0.483, 13.875, -30.1, 4.5s
ID 246-82: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.616, -5.213, 0.001, 0.089
ID 247-85: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.599, -5.338, 0.003, 0.090
ID 248-87: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.990, -5.625, 0.005, 0.061  3.205,  0.999,  0.029, 0.2, 7.0s
ID 249-88: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.650, -5.395, 0.002, 0.080
ID 250-91: * 32  14   60 Pbcn           6.69 8d 4c 8d 8d 4c ,  vol=518.5 Å³ 0.919, -5.263, 0.035, 0.066 11.227,  0.987,  0.357, -3.1, 6.4s
Metrics: Wr=3.1830, R2=0.9989, Chi2=0.0287, score=0.2195, accepted=True, E=-5.5400, dE=0.0850
Early stop: excellent solution found.

Final refinement results: Wr=3.1830, R2=0.9989, Chi2=0.0287
Best structure saved to 0510/cifs/Match_Bi2MgO5_60.cif
Accepted solution: spg=60, Wr=3.1830, R2=0.9989, Chi2=0.0287, score=0.2195, E=-5.5400, dE=0.0850, 
Good fit found early: spg=60, R2=0.9989, Chi2=0.0287, dE_global=0.0850. Stopping search after pair 5/40 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 00.0s
  2) Structure inference: 2h 15m 24.9s
  Total: 2h 21m 25.0s
Best solution: spg=60, Wr=3.1830, R2=0.9989, Chi2=0.0287, score=0.2195, E=-5.5400, dE=0.0850, 
Return best result in spg=60.
Best inferred-SG score observed: 0.2195