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B3Cr2_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB3Cr2
Crystal Systemorthorhombic
Input SG63
Solved SG63
R20.9981
Chi20.0374
Rwp/Wr4.0985
Statusaccepted
Valid Structures139
Candidates69
Total Time2h 18m 07.5s
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Search Details

Phase 1 SGs153
Phase 2 Pairs48
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 72-70: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.432, -7.720, 0.272, 0.090
ID 73-72: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.852, -7.662, 0.192, 0.056 54.645,  0.664,  6.652, -22.2, 7.9s
ID 74-74: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.550, -8.065, 0.057, 0.099
ID 75-83: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.566, -7.299, 0.280, 0.096
ID 76-84: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.422, -7.125, 0.267, 0.073
ID 77-86: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.852, -7.661, 0.191, 0.091 54.655,  0.663,  6.654, -22.2, 8.9s
ID 78-95: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.527, -7.452, 0.241, 0.086
ID 79-96: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.561, -8.060, 0.105, 0.099
ID 80-97: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.528, -7.657, 0.121, 0.094
ID 81-98: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.532, -7.589, 0.270, 0.052
ID 82-102: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.414, -7.508, 0.236, 0.060
ID 83-103: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.691, -7.275, 0.291, 0.093
ID 84-105: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.507, -8.007, 0.127, 0.053
ID 85-111: * 20  18   33 Pna21          5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ nan, -3.071, 0.000, 0.000

[Pair 10/48] vol=157.5 Å³, spg=19, dims=   2.951    18.176     2.937: 1 WP choices.
WP #1: spg=19, count=1, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a', '4a']]
ID 86-2: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.510, -7.987, 0.131, 0.019
ID 87-4: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.425, -7.498, 0.097, 0.099
ID 88-8: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.893, -7.455, 0.129, 0.090  8.761,  0.991,  0.171, -2.1, 59.9s
ID 89-13: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.830, -8.102, 0.051, 0.099 62.503,  0.560,  8.703, -25.9, 3.7s
ID 90-15: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.745, -8.317, 0.005, 0.099 75.942,  0.350, 12.848, -32.4, 3.3s [best-energy-ok]
ID 91-24: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.716, -8.094, 0.118, 0.084 80.137,  0.276, 14.306, -34.5, 6.3s
ID 92-25: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.475, -7.982, 0.046, 0.086
ID 93-27: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.484, -7.993, 0.052, 0.078
ID 94-31: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.751, -7.627, 0.231, 0.100
ID 95-33: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.684, -7.389, 0.254, 0.094
ID 96-45: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.418, -7.297, 0.270, 0.099
ID 97-48: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.432, -7.942, 0.042, 0.061
ID 98-49: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.717, -8.094, 0.117, 0.100 80.454,  0.271, 14.419, -34.7, 4.5s
ID 99-50: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.450, -8.022, 0.014, 0.086
ID 100-52: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.424, -7.498, 0.096, 0.099
ID 101-55: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.509, -7.820, 0.042, 0.048
ID 102-63: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.502, -7.897, 0.124, 0.090
ID 103-64: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.701, -7.622, 0.255, 0.093
ID 104-67: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.428, -7.881, 0.111, 0.083
ID 105-71: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.784, -7.907, 0.090, 0.092 71.981,  0.416, 11.542, -30.5, 4.2s
ID 106-76: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.722, -7.647, 0.188, 0.083
ID 107-79: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.790, -7.898, 0.116, 0.089 71.011,  0.432, 11.233, -30.0, 5.2s
ID 108-80: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.502, -8.006, 0.125, 0.068
ID 109-96: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.717, -8.094, 0.118, 0.093 80.443,  0.271, 14.416, -34.7, 5.1s
ID 110-98: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.502, -7.931, 0.124, 0.081
ID 111-101: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.405, -7.260, 0.283, 0.072
ID 112-104: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.710, -7.766, 0.136, 0.071
ID 113-107: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.473, -7.665, 0.228, 0.044
ID 114-108: * 20  18   19 P212121        5.75 4a 4a 4a 4a 4a ,  vol=157.5 Å³ 0.852, -7.921, 0.067, 0.087 58.792,  0.611,  7.700, -24.1, 3.2s
Metrics: Wr=75.9420, R2=0.3502, Chi2=12.8475, score=-32.4211, accepted=False, E=-8.3173, dE=0.0000

Final refinement results: Wr=75.9420, R2=0.3502, Chi2=12.8475
Best structure saved to 0510/cifs/Match_B3Cr2_19.cif

[Pair 11/48] vol=314.9 Å³, spg=63, dims=  18.176     2.937     5.900: 1 WP choices.
WP #1: spg=63, count=14, dof=9, n_wps=6, wyckoff=[['8f', '8f', '4c', '4a'], ['8f', '8f']]

[Pair 12/48] vol=157.5 Å³, spg=36, dims=   2.937    18.176     2.950: 2 WP choices.
WP #1: spg=36, count=7, dof=9, n_wps=4, wyckoff=[['8b', '4a'], ['4a', '4a']]
WP #2: spg=36, count=4, dof=8, n_wps=3, wyckoff=[['8b', '4a'], ['8b']]

[Pair 13/48] vol=157.5 Å³, spg=63, dims=   2.937    18.176     2.950: 3 WP choices.
WP #1: spg=63, count=4, dof=5, n_wps=5, wyckoff=[['4c', '4c', '4c'], ['4c', '4c']]
ID 115-13: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.588, -7.135, 0.266, 0.078
ID 116-15: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.277, -7.432, 0.043, 0.099
ID 117-22: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.428, -7.881, 0.111, 0.023
ID 118-26: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.718, -8.093, 0.118, 0.080 80.378,  0.272, 14.392, -34.6, 4.0s
ID 119-27: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.561, -8.060, 0.105, 0.079
ID 120-32: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.766, -7.622, 0.243, 0.027
ID 121-35: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.403, -7.260, 0.282, 0.077
ID 122-38: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.718, -7.785, 0.262, 0.079
ID 123-45: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.437, -7.288, 0.259, 0.078
ID 124-46: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.785, -7.715, 0.241, 0.076 56.473,  0.641,  7.105, -23.0, 11.7s
ID 125-47: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.526, -7.657, 0.119, 0.091
ID 126-51: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.716, -8.093, 0.119, 0.091 80.465,  0.270, 14.423, -34.7, 3.9s
ID 127-52: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.527, -7.657, 0.120, 0.063
ID 128-55: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.965, -8.294, 0.000, 0.098  4.099,  0.998,  0.037, -0.1, 2.8s [best-energy-ok]
ID 129-60: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.417, -7.448, 0.087, 0.075
ID 130-63: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.499, -7.405, 0.058, 0.385
ID 131-66: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.455, -7.493, 0.184, 0.096
ID 132-67: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.528, -7.825, 0.031, 0.086
ID 133-71: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.678, -7.388, 0.255, 0.092
ID 134-74: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.458, -7.273, 0.256, 0.077
ID 135-78: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.819, -8.102, 0.053, 0.064 62.842,  0.555,  8.798, -26.1, 5.9s
ID 136-79: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.549, -7.970, 0.031, 0.072
ID 137-80: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.898, -8.112, 0.127, 0.087 18.006,  0.963,  0.722, -5.9, 11.3s
ID 138-84: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.431, -7.313, 0.255, 0.046
ID 139-87: * 20   8   63 Cmcm           5.75 4c 4c 4c 4c 4c ,  vol=157.5 Å³ 0.503, -7.930, 0.124, 0.083
Metrics: Wr=4.0985, R2=0.9981, Chi2=0.0374, score=-0.1497, accepted=True, E=-8.2940, dE=0.0232
Early stop: excellent solution found.

Final refinement results: Wr=4.0985, R2=0.9981, Chi2=0.0374
Best structure saved to 0510/cifs/Match_B3Cr2_63.cif
Accepted solution: spg=63, Wr=4.0985, R2=0.9981, Chi2=0.0374, score=-0.1497, E=-8.2940, dE=0.0232, 
Good fit found early: spg=63, R2=0.9981, Chi2=0.0374, dE_global=0.0232. Stopping search after pair 13/48 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 22.2s
  2) Structure inference: 2h 2m 45.3s
  Total: 2h 18m 07.5s
Best solution: spg=63, Wr=4.0985, R2=0.9981, Chi2=0.0374, score=-0.1497, E=-8.2940, dE=0.0232, 
Return best result in spg=63.
Best inferred-SG score observed: -0.1497