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B2HfTa_38

Solved Structure

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Energy-R2 Fit

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FormulaB2HfTa
Crystal Systemorthorhombic
Input SG38
Solved SG31
R20.9989
Chi20.0267
Rwp/Wr3.3097
Statusaccepted
Valid Structures112
Candidates627
Total Time1h 16m 18.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs245
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
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ID 44-12: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.878, -8.155, 0.215, 0.085 58.362,  0.648,  8.311, -24.0, 4.6s
ID 45-13: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.714, -8.360, 0.177, 0.099
ID 46-15: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.878, -8.156, 0.214, 0.068 58.420,  0.647,  8.328, -24.1, 4.2s
ID 47-17: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.746, -8.299, 0.193, 0.095
ID 48-18: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.877, -8.156, 0.214, 0.074 58.751,  0.643,  8.422, -24.2, 2.6s
ID 49-20: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.877, -8.156, 0.214, 0.079 58.827,  0.642,  8.444, -24.3, 3.7s
ID 50-24: *  8   7   17 P2221         13.00 2d 2b 2a 2c ,  vol=97.3 Å³ 0.870, -8.092, 0.205, 0.080 60.123,  0.626,  8.820, -24.9, 2.7s

[Pair 13/245] vol=97.3 Å³, spg=31, dims=   9.075     3.167     3.387: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']]

[Pair 14/245] vol=97.3 Å³, spg=18, dims=   3.387     3.167     9.075: 1 WP choices.
WP #1: spg=18, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['2b'], ['2a']]
ID 51-1: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.672, -8.891, 0.143, 0.072
ID 52-2: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.620, -8.131, 0.165, 0.080
ID 53-3: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.672, -8.891, 0.146, 0.091
ID 54-5: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.987, -8.997, 0.125, 0.077  3.406,  0.999,  0.028, 0.1, 2.0s
ID 55-6: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.638, -8.417, 0.136, 0.070
ID 56-7: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.623, -8.191, 0.153, 0.065
ID 57-8: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.987, -8.997, 0.126, 0.088  3.324,  0.999,  0.027, 0.2, 2.3s
ID 58-9: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.987, -8.997, 0.127, 0.085  3.325,  0.999,  0.027, 0.2, 2.3s
ID 59-11: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.644, -8.450, 0.121, 0.051
ID 60-12: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.636, -8.465, 0.139, 0.085
ID 61-13: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.624, -8.191, 0.153, 0.090
ID 62-14: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.674, -8.443, 0.299, 0.087
ID 63-15: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.672, -8.891, 0.147, 0.058
ID 64-16: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.623, -8.191, 0.152, 0.083
ID 65-17: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.681, -8.023, 0.184, 0.097
ID 66-19: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.623, -8.191, 0.153, 0.064
ID 67-20: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.638, -8.417, 0.136, 0.089
ID 68-21: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.650, -8.346, 0.158, 0.098
ID 69-23: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.636, -8.467, 0.140, 0.054
ID 70-24: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.665, -8.168, 0.262, 0.090
ID 71-25: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.622, -8.191, 0.154, 0.063
ID 72-26: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.666, -8.168, 0.262, 0.082
ID 73-27: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.653, -8.360, 0.162, 0.061
ID 74-29: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.666, -8.168, 0.261, 0.099
ID 75-30: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.619, -8.131, 0.167, 0.093
ID 76-31: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.672, -8.891, 0.144, 0.065
ID 77-32: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.639, -8.418, 0.136, 0.068
ID 78-33: *  8   8   18 P21212        13.00 4c 2b 2a ,  vol=97.3 Å³ 0.986, -8.997, 0.124, 0.087  3.329,  0.999,  0.027, 0.2, 2.0s

[Pair 15/245] vol=97.3 Å³, spg=65, dims=   3.387     9.075     3.167: 5 WP choices.
WP #1: spg=65, count=1, dof=1, n_wps=3, wyckoff=[['4j'], ['2c'], ['2a']]
WP #2: spg=65, count=1, dof=1, n_wps=3, wyckoff=[['4j'], ['2a'], ['2c']]
WP #3: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['4j'], ['2a'], ['2b']]
WP #4: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['4l'], ['2a'], ['2c']]
WP #5: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['4l'], ['2c'], ['2a']]

[Pair 16/245] vol=97.3 Å³, spg=31, dims=   3.387     9.075     3.167: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']]
ID 79-2: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.606, -8.633, 0.257, 0.087
ID 80-3: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.565, -8.949, 0.194, 0.092
ID 81-5: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.530, -7.960, 0.257, 0.034
ID 82-6: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.739, -8.948, 0.034, 0.081 86.660,  0.223, 18.325, -38.0, 6.1s
ID 83-7: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.574, -8.515, 0.242, 0.061
ID 84-8: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.815, -9.164, 0.013, 0.064 85.645,  0.241, 17.898, -37.5, 1.3s [best-energy-ok]
ID 85-10: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.675, -9.516, 0.004, 0.058
ID 86-12: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.567, -8.949, 0.196, 0.088
ID 87-15: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.991, -9.568, 0.003, 0.074  3.318,  0.999,  0.027, 0.2, 2.5s [best-energy-ok]
ID 88-16: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.991, -9.568, 0.002, 0.080  3.311,  0.999,  0.027, 0.2, 2.4s [best-energy-ok]
ID 89-17: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.681, -8.584, 0.091, 0.058
ID 90-19: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.719, -8.788, 0.187, 0.083
ID 91-20: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.674, -9.516, 0.002, 0.073
ID 92-21: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.531, -7.960, 0.257, 0.087
ID 93-23: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.606, -8.634, 0.256, 0.081
ID 94-24: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.813, -9.164, 0.013, 0.084 85.814,  0.238, 17.969, -37.6, 1.0s
ID 95-26: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.815, -9.164, 0.013, 0.092 85.621,  0.242, 17.888, -37.5, 1.3s
ID 96-27: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.674, -9.516, 0.004, 0.062
ID 97-28: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.603, -8.357, 0.131, 0.096
ID 98-29: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.719, -8.789, 0.188, 0.086
ID 99-32: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.741, -8.948, 0.034, 0.082
ID 100-33: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.674, -9.516, 0.004, 0.099
ID 101-34: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.642, -8.441, 0.236, 0.081
ID 102-35: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.692, -8.125, 0.267, 0.033
ID 103-36: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.814, -9.164, 0.013, 0.056 85.631,  0.241, 17.892, -37.5, 1.5s
ID 104-38: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.913, -8.518, 0.242, 0.092  4.835,  0.998,  0.057, -0.4, 7.0s
ID 105-39: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.824, -8.383, 0.147, 0.063 58.623,  0.645,  8.386, -24.2, 3.0s
ID 106-41: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.633, -8.440, 0.236, 0.080
ID 107-42: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.913, -8.518, 0.242, 0.054  6.959,  0.995,  0.118, -1.3, 6.7s
ID 108-43: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.583, -8.577, 0.239, 0.083
ID 109-45: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.991, -9.568, 0.002, 0.092  3.310,  0.999,  0.027, 0.2, 2.3s [best-energy-ok]
ID 110-46: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.814, -9.164, 0.013, 0.078 85.620,  0.242, 17.888, -37.5, 1.1s
ID 111-47: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.575, -8.515, 0.242, 0.068
ID 112-48: *  8  11   31 Pmn21         13.00 2a 2a 2a 2a ,  vol=97.3 Å³ 0.738, -8.948, 0.035, 0.094
Metrics: Wr=3.3097, R2=0.9989, Chi2=0.0267, score=0.1691, accepted=True, E=-9.5681, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.3097, R2=0.9989, Chi2=0.0267
Best structure saved to 0510/cifs/Match_B2HfTa_31.cif
Accepted solution: spg=31, Wr=3.3097, R2=0.9989, Chi2=0.0267, score=0.1691, E=-9.5681, dE=0.0000, 
Good fit found early: spg=31, R2=0.9989, Chi2=0.0267, dE_global=0.0000. Stopping search after pair 16/245 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 16.8s
  2) Structure inference: 1h 3m 01.4s
  Total: 1h 16m 18.2s
Best solution: spg=31, Wr=3.3097, R2=0.9989, Chi2=0.0267, score=0.1691, E=-9.5681, dE=0.0000, 
Return best result in spg=31.
Best inferred-SG score observed: 0.1691