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B2CoFe_26

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2CoFe
Crystal Systemorthorhombic
Input SG26
Solved SG31
R20.998
Chi20.0416
Rwp/Wr4.2086
Statusaccepted
Valid Structures83
Candidates453
Total Time28m 51.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs178
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 22-4: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.544, -7.355, 0.070, 0.089
ID 23-5: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.771, -7.281, 0.048, 0.082 57.034,  0.629,  7.646, -23.4, 3.2s [best-energy-ok]
ID 24-7: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.769, -7.281, 0.048, 0.050 57.078,  0.628,  7.658, -23.4, 4.2s
ID 25-8: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.543, -7.355, 0.075, 0.073
ID 26-9: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.544, -7.355, 0.075, 0.096
ID 27-11: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.543, -7.355, 0.071, 0.079
ID 28-12: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.767, -7.280, 0.046, 0.096 57.406,  0.624,  7.746, -23.6, 3.0s
ID 29-14: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.545, -7.355, 0.072, 0.055
ID 30-15: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.767, -7.280, 0.046, 0.096 57.406,  0.624,  7.746, -23.6, 3.2s
ID 31-16: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.543, -7.355, 0.071, 0.092
ID 32-17: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.767, -7.281, 0.046, 0.085 57.456,  0.624,  7.760, -23.6, 2.8s
Metrics: Wr=57.0342, R2=0.6291, Chi2=7.6462, score=-23.3993, accepted=False, E=-7.2806, dE=0.0744

Final refinement results: Wr=57.0342, R2=0.6291, Chi2=7.6462
Best structure saved to 0510/cifs/Match_B2CoFe_18.cif

[Pair 7/178] vol=63.0 Å³, spg=58, dims=   5.281     3.961     3.011: 1 WP choices.
WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['4g'], ['2d'], ['2b']]

[Pair 8/178] vol=63.0 Å³, spg=58, dims=   3.961     5.281     3.011: 1 WP choices.
WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['4g'], ['2d'], ['2b']]
ID 33-2: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.526, -7.200, 0.046, 0.058
ID 34-3: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.533, -7.218, 0.095, 0.068
ID 35-4: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.526, -7.200, 0.046, 0.058
ID 36-5: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.533, -7.218, 0.097, 0.056
ID 37-6: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.526, -7.200, 0.046, 0.075
ID 38-8: *  8   5   58 Pnnm           7.19 4g 2d 2b ,  vol=63.0 Å³ 0.533, -7.218, 0.095, 0.068

[Pair 9/178] vol=63.0 Å³, spg=18, dims=   3.961     3.010     5.283: 1 WP choices.
WP #1: spg=18, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['2b'], ['2a']]
ID 39-3: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.741, -7.466, 0.032, 0.076 70.532,  0.433, 11.694, -29.9, 1.0s [best-energy-ok]
ID 40-5: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.780, -7.204, 0.185, 0.052 66.249,  0.499, 10.317, -27.8, 1.4s
ID 41-8: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.769, -6.906, 0.291, 0.088
ID 42-9: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.769, -6.906, 0.290, 0.080
ID 43-12: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.771, -6.903, 0.288, 0.364
ID 44-13: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.744, -7.466, 0.035, 0.090 70.327,  0.436, 11.626, -29.8, 0.9s [best-energy-ok]
ID 45-14: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.765, -7.063, 0.166, 0.079 66.660,  0.493, 10.445, -28.0, 1.4s
ID 46-15: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.780, -7.204, 0.188, 0.063 66.170,  0.501, 10.292, -27.8, 1.3s
ID 47-17: *  8   8   18 P21212         7.19 4c 2b 2a ,  vol=63.0 Å³ 0.779, -7.204, 0.184, 0.078 66.168,  0.501, 10.291, -27.8, 1.2s
Metrics: Wr=70.3271, R2=0.4360, Chi2=11.6258, score=-29.8020, accepted=False, E=-7.4657, dE=0.0003

Final refinement results: Wr=70.3271, R2=0.4360, Chi2=11.6258
Best structure saved to 0510/cifs/Match_B2CoFe_18.cif

[Pair 10/178] vol=63.0 Å³, spg=31, dims=   3.961     5.283     3.010: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']]
ID 48-3: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.341, 0.122, 0.080 66.274,  0.499, 10.324, -27.8, 1.0s
ID 49-5: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.526, -7.200, 0.047, 0.086
ID 50-6: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.120, 0.079 66.148,  0.501, 10.285, -27.8, 1.1s
ID 51-8: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.120, 0.081 66.087,  0.502, 10.266, -27.7, 0.9s
ID 52-11: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.787, -7.341, 0.119, 0.093 66.049,  0.503, 10.255, -27.7, 0.9s
ID 53-13: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.120, 0.055 66.120,  0.501, 10.276, -27.8, 1.1s
ID 54-14: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.340, 0.121, 0.086 66.268,  0.499, 10.322, -27.8, 1.0s
ID 55-16: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.120, 0.070 66.134,  0.501, 10.281, -27.8, 1.0s
ID 56-17: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.551, -7.230, 0.015, 0.083
ID 57-18: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.341, 0.121, 0.093 66.213,  0.500, 10.305, -27.8, 0.9s
ID 58-19: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.541, -7.231, 0.009, 0.054
ID 59-20: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.561, -7.230, 0.021, 0.094
ID 60-21: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.121, 0.081 66.211,  0.500, 10.305, -27.8, 0.9s
ID 61-22: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.341, 0.121, 0.083 66.205,  0.500, 10.303, -27.8, 0.8s
ID 62-27: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.786, -7.341, 0.120, 0.027 66.143,  0.501, 10.283, -27.8, 0.9s
ID 63-28: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.787, -7.341, 0.120, 0.097 66.086,  0.502, 10.266, -27.7, 1.0s
ID 64-29: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.529, -7.232, 0.002, 0.030
ID 65-31: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.341, 0.120, 0.071 66.158,  0.501, 10.288, -27.8, 0.9s
ID 66-32: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.341, 0.120, 0.069 66.161,  0.501, 10.289, -27.8, 1.2s

[Pair 11/178] vol=63.0 Å³, spg=31, dims=   3.010     5.283     3.961: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']]
ID 67-5: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.532, -7.317, 0.096, 0.081
ID 68-6: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.773, -7.303, 0.181, 0.089 74.744,  0.363, 13.132, -32.0, 1.0s
ID 69-8: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.963, -7.599, 0.020, 0.072  4.209,  0.998,  0.042, -0.2, 2.4s [best-energy-ok]
ID 70-11: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.776, -7.303, 0.177, 0.095 74.228,  0.372, 12.951, -31.7, 0.9s
ID 71-13: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.747, -7.489, 0.032, 0.088 67.870,  0.475, 10.827, -28.6, 1.5s
ID 72-14: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.747, -7.489, 0.032, 0.068 70.249,  0.437, 11.600, -29.8, 7.7s
ID 73-16: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.746, -7.489, 0.032, 0.074 68.094,  0.471, 10.899, -28.7, 1.3s
ID 74-17: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.785, -7.277, 0.153, 0.081 73.570,  0.383, 12.723, -31.4, 1.3s
ID 75-18: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.788, -7.278, 0.152, 0.077 68.378,  0.467, 10.990, -28.8, 1.6s
ID 76-19: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.963, -7.599, 0.020, 0.084  4.219,  0.998,  0.042, -0.2, 2.3s
ID 77-20: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.963, -7.599, 0.021, 0.078  4.209,  0.998,  0.042, -0.2, 2.4s
ID 78-21: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.963, -7.599, 0.020, 0.084  4.220,  0.998,  0.042, -0.2, 2.4s
ID 79-22: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.741, -7.466, 0.033, 0.088 70.661,  0.431, 11.736, -30.0, 1.1s
ID 80-27: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.793, -7.279, 0.144, 0.091 66.108,  0.502, 10.273, -27.7, 4.1s
ID 81-28: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.777, -7.303, 0.178, 0.080 73.923,  0.377, 12.845, -31.6, 0.9s
ID 82-31: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.773, -7.303, 0.181, 0.078 74.725,  0.363, 13.125, -32.0, 0.9s
ID 83-32: *  8  11   31 Pmn21          7.19 2a 2a 2a 2a ,  vol=63.0 Å³ 0.654, -6.929, 0.267, 0.097
Metrics: Wr=4.2086, R2=0.9980, Chi2=0.0416, score=-0.1948, accepted=True, E=-7.5987, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=4.2086, R2=0.9980, Chi2=0.0416
Best structure saved to 0510/cifs/Match_B2CoFe_31.cif
Accepted solution: spg=31, Wr=4.2086, R2=0.9980, Chi2=0.0416, score=-0.1948, E=-7.5987, dE=0.0002, 
Good fit found early: spg=31, R2=0.9980, Chi2=0.0416, dE_global=0.0002. Stopping search after pair 11/178 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 22.1s
  2) Structure inference: 13m 29.2s
  Total: 28m 51.3s
Best solution: spg=31, Wr=4.2086, R2=0.9980, Chi2=0.0416, score=-0.1948, E=-7.5987, dE=0.0002, 
Return best result in spg=31.
Best inferred-SG score observed: -0.1948