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B2OsPu_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2OsPu
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9989
Chi20.0177
Rwp/Wr3.2578
Statusaccepted
Valid Structures180
Candidates109
Total Time57m 26.7s
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Search Details

Phase 1 SGs61
Phase 2 Pairs61
Refined Structures67
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 103-18: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.575, -9.720, 0.057, 0.078
ID 104-19: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.662, -9.749, 0.084, 0.092
ID 105-22: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.773, -9.700, 0.134, 0.072 88.978,  0.180, 13.199, -38.0, 9.1s
ID 106-23: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.797, -9.996, 0.030, 0.096 89.090,  0.178, 13.232, -38.0, 10.2s
ID 107-25: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.402, -9.875, 0.033, 0.065
ID 108-26: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.647, -9.844, 0.037, 0.291
ID 109-29: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.692, -9.749, 0.082, 0.069
ID 110-30: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.517, -9.452, 0.106, 0.090
ID 111-31: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.719, -9.721, 0.169, 0.075 91.623,  0.130, 13.995, -39.3, 23.5s
ID 112-33: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.718, -9.936, 0.034, 0.098 92.516,  0.113, 14.269, -39.7, 23.4s
ID 113-37: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.772, -9.775, 0.060, 0.074 77.760,  0.373, 10.080, -32.6, 1.7s
ID 114-38: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.497, -9.670, 0.121, 0.079
ID 115-43: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.633, -9.919, 0.018, 0.065
ID 116-48: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.575, -9.934, 0.043, 0.094
ID 117-49: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.718, -9.631, 0.118, 0.068 75.649,  0.407,  9.540, -31.6, 10.5s
ID 118-50: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.796, -9.996, 0.033, 0.078 89.011,  0.179, 13.208, -38.0, 14.6s
ID 119-52: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.475, -9.763, 0.078, 0.067
ID 120-54: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.692, -9.872, 0.009, 0.077
ID 121-57: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.727, -9.638, 0.077, 0.070 90.751,  0.147, 13.730, -38.8, 14.7s
ID 122-59: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.661, -9.882, 0.019, 0.075
ID 123-60: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.640, -9.915, 0.033, 0.062
ID 124-61: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.797, -9.996, 0.033, 0.060 88.930,  0.180, 13.184, -37.9, 15.8s
ID 125-62: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.629, -9.662, 0.065, 0.062
ID 126-64: * 16  15   18 P21212        15.18 4c 4c 4c 4c ,  vol=199.5 Å³ 0.645, -9.915, 0.032, 0.060
Metrics: Wr=88.1942, R2=0.1940, Chi2=12.9672, score=-37.5802, accepted=False, E=-9.9959, dE=0.0426

Final refinement results: Wr=88.1942, R2=0.1940, Chi2=12.9672
Best structure saved to 0510/cifs/Match_B2OsPu_18.cif

[Pair 6/61] vol=199.5 Å³, spg=19, dims=   5.369     5.753     6.458: 1 WP choices.
WP #1: spg=19, count=28, dof=12, n_wps=4, wyckoff=[['4a', '4a'], ['4a'], ['4a']]
ID 127-1: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.981, -10.154, 0.000, 0.073  3.320,  0.999,  0.018, 0.2, 4.2s [best-energy-ok]
ID 128-2: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.983, -10.154, 0.000, 0.072  4.079,  0.998,  0.028, -0.1, 4.1s
ID 129-3: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.912, -9.882, 0.098, 0.122 15.093,  0.976,  0.380, -4.6, 6.7s
ID 130-4: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.984, -10.154, 0.001, 0.090  3.277,  0.999,  0.018, 0.2, 5.0s [best-energy-ok]
ID 131-5: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.748, -9.925, 0.103, 0.077 89.202,  0.175, 13.265, -38.1, 12.4s
ID 132-6: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.947, -10.099, 0.025, 0.071 18.636,  0.964,  0.579, -6.1, 3.6s
ID 133-7: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.825, -9.922, 0.067, 0.089 83.234,  0.282, 11.549, -35.2, 18.8s
ID 134-8: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.913, -10.033, 0.052, 0.069 51.107,  0.729,  4.354, -20.2, 2.4s
ID 135-9: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.731, -9.929, 0.041, 0.058 78.575,  0.360, 10.293, -32.9, 39.8s
ID 136-10: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.649, -10.079, 0.001, 0.052
ID 137-11: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.452, -9.624, 0.213, 0.076
ID 138-14: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.721, -9.944, 0.092, 0.079 85.277,  0.246, 12.124, -36.2, 4.4s
ID 139-15: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.951, -10.100, 0.027, 0.070 20.302,  0.957,  0.687, -6.8, 3.7s
ID 140-17: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.692, -9.866, 0.069, 0.088
ID 141-18: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.651, -10.079, 0.000, 0.065
ID 142-19: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.766, -9.721, 0.171, 0.085 83.047,  0.285, 11.498, -35.1, 7.5s
ID 143-20: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.826, -9.921, 0.067, 0.080 83.420,  0.279, 11.601, -35.3, 17.2s
ID 144-21: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.733, -9.944, 0.087, 0.094 82.699,  0.291, 11.402, -34.9, 4.2s
ID 145-22: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.984, -10.154, 0.001, 0.073  4.211,  0.998,  0.030, -0.2, 4.0s
ID 146-23: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.831, -9.921, 0.074, 0.071 81.542,  0.311, 11.085, -34.4, 9.4s
ID 147-24: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.442, -9.689, 0.128, 0.062
ID 148-25: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.954, -10.099, 0.026, 0.072 20.034,  0.958,  0.669, -6.7, 3.9s
ID 149-26: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.982, -10.154, 0.000, 0.081  3.282,  0.999,  0.018, 0.2, 4.5s
ID 150-28: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.907, -9.900, 0.027, 0.053 13.086,  0.982,  0.285, -3.8, 5.8s
ID 151-29: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.948, -10.099, 0.027, 0.074 19.364,  0.961,  0.625, -6.4, 4.0s
ID 152-30: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.510, -9.953, 0.064, 0.094
ID 153-31: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.709, -9.855, 0.126, 0.084 93.731,  0.090, 14.646, -40.3, 5.3s
ID 154-32: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.699, -9.867, 0.074, 0.062
ID 155-33: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.647, -10.080, 0.003, 0.073
ID 156-34: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.678, -9.867, 0.142, 0.077
ID 157-35: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.920, -10.035, 0.050, 0.093 100.000, -0.603, 25.782, -46.1, 2.3s
ID 158-36: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.648, -9.920, 0.046, 0.059
ID 159-37: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.837, -9.919, 0.077, 0.061 80.010,  0.337, 10.672, -33.6, 8.2s
ID 160-39: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.635, -9.714, 0.082, 0.067
ID 161-40: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.641, -10.006, 0.041, 0.087
ID 162-42: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.646, -10.080, 0.001, 0.082
ID 163-43: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.650, -10.078, 0.000, 0.078
ID 164-45: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.709, -9.942, 0.036, 0.084 81.978,  0.304, 11.204, -34.6, 31.0s
ID 165-46: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.680, -9.858, 0.148, 0.074
ID 166-47: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.822, -9.880, 0.089, 0.074 86.107,  0.232, 12.361, -36.6, 23.2s
ID 167-48: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.724, -9.737, 0.072, 0.085 77.396,  0.379,  9.986, -32.4, 14.7s
ID 168-50: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.632, -10.008, 0.041, 0.066
ID 169-51: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.692, -9.867, 0.135, 0.067
ID 170-52: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.639, -9.854, 0.152, 0.070
ID 171-55: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.422, -7.668, 0.023, 0.199
ID 172-56: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.985, -10.154, 0.000, 0.088  3.258,  0.999,  0.018, 0.2, 4.3s [best-energy-ok]
ID 173-57: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.730, -9.738, 0.064, 0.067 74.086,  0.431,  9.150, -30.8, 16.4s
ID 174-58: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.623, -10.008, 0.040, 0.053
ID 175-59: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.645, -10.079, 0.002, 0.066
ID 176-60: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.730, -9.929, 0.042, 0.079 78.284,  0.365, 10.217, -32.8, 53.2s
ID 177-61: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.357, -9.688, 0.164, 0.075
ID 178-62: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.950, -10.095, 0.027, 0.428 19.434,  0.961,  0.630, -6.5, 3.4s
ID 179-63: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.517, -9.953, 0.063, 0.087
ID 180-64: * 16  15   19 P212121       15.18 4a 4a 4a 4a ,  vol=199.5 Å³ 0.817, -9.967, 0.101, 0.073 87.103,  0.214, 12.648, -37.0, 31.7s
Metrics: Wr=3.2578, R2=0.9989, Chi2=0.0177, score=0.1917, accepted=True, E=-10.1542, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=3.2578, R2=0.9989, Chi2=0.0177
Best structure saved to 0510/cifs/Match_B2OsPu_19.cif
Accepted solution: spg=19, Wr=3.2578, R2=0.9989, Chi2=0.0177, score=0.1917, E=-10.1542, dE=0.0003, 
Good fit found early: spg=19, R2=0.9989, Chi2=0.0177, dE_global=0.0003. Stopping search after pair 6/61 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 56.2s
  2) Structure inference: 47m 30.6s
  Total: 57m 26.7s
Best solution: spg=19, Wr=3.2578, R2=0.9989, Chi2=0.0177, score=0.1917, E=-10.1542, dE=0.0003, 
Return best result in spg=19.
Best inferred-SG score observed: 0.1917