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BNi2_140

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBNi2
Crystal Systemtetragonal
Input SG140
Solved SG19
R20.9908
Chi20.086
Rwp/Wr9.3368
Statusaccepted
Valid Structures210
Candidates692
Total Time2h 22m 48.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs520
Refined Structures124
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview

ID 135-12: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.745, -6.137, 0.122, 0.208 75.237,  0.405,  5.582, -30.6, 4.8s
ID 136-15: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.837, -6.182, 0.058, 0.078 56.127,  0.669,  3.107, -22.1, 2.3s
ID 137-18: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.829, -5.759, 0.215, 0.097 50.090,  0.736,  2.474, -19.4, 13.5s
ID 138-25: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.829, -5.759, 0.214, 0.081 50.184,  0.735,  2.483, -19.5, 5.6s
ID 139-26: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.354, -5.764, 0.189, 0.072
ID 140-27: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.854, -6.178, 0.053, 0.079 54.894,  0.683,  2.972, -21.5, 3.8s
ID 141-28: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.840, -6.182, 0.059, 0.052 56.497,  0.664,  3.148, -22.2, 1.6s
ID 142-32: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.857, -6.176, 0.053, 0.095 54.409,  0.689,  2.919, -21.3, 3.9s
ID 143-35: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.835, -6.182, 0.057, 0.085 56.324,  0.666,  3.128, -22.2, 2.3s
ID 144-36: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.383, -5.755, 0.227, 0.088
ID 145-40: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.828, -6.182, 0.059, 0.059 56.816,  0.661,  3.183, -22.4, 2.4s
ID 146-41: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.371, -5.759, 0.209, 0.095
ID 147-43: * 24  10   60 Pbcn           8.10 8d 8d 4c 4a ,  vol=210.2 Å³ 0.370, -5.760, 0.207, 0.091

[Pair 27/520] vol=210.2 Å³, spg=56, dims=   7.025     4.258     7.027: 1 WP choices.
WP #1: spg=56, count=2, dof=7, n_wps=4, wyckoff=[['8e'], ['8e', '4c', '4a']]
ID 148-1: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.798, -5.983, 0.093, 0.061 57.379,  0.654,  3.247, -22.6, 22.8s
ID 149-5: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.795, -5.982, 0.092, 0.088 57.670,  0.650,  3.280, -22.7, 35.6s
ID 150-7: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.777, -5.770, 0.225, 0.090
ID 151-9: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.826, -6.020, 0.121, 0.090 58.792,  0.637,  3.409, -23.2, 15.6s
ID 152-10: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.827, -6.019, 0.122, 0.073 58.340,  0.642,  3.356, -23.0, 22.4s
ID 153-11: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.550, -5.781, 0.136, 0.087
ID 154-12: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.880, -5.956, 0.209, 0.055 59.642,  0.626,  3.508, -23.6, 21.1s
ID 155-15: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.797, -5.982, 0.092, 0.088 57.557,  0.652,  3.267, -22.7, 16.3s
ID 156-16: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.436, -5.799, 0.110, 0.074
ID 157-17: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.884, -5.955, 0.207, 0.059 59.840,  0.624,  3.531, -23.7, 6.2s
ID 158-18: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.833, -6.019, 0.124, 0.082 58.549,  0.640,  3.380, -23.1, 22.0s
ID 159-19: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.892, -5.877, 0.247, 0.087 63.448,  0.577,  3.970, -25.3, 2.6s
ID 160-21: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.758, -5.771, 0.229, 0.051
ID 161-23: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.526, -5.780, 0.142, 0.088
ID 162-24: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.879, -5.956, 0.209, 0.066 59.516,  0.628,  3.493, -23.6, 15.6s
ID 163-28: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.875, -5.956, 0.210, 0.096 59.454,  0.628,  3.486, -23.5, 8.4s
ID 164-30: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.876, -5.956, 0.208, 0.071 59.503,  0.628,  3.492, -23.6, 15.1s
ID 165-31: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.824, -6.019, 0.120, 0.074 58.660,  0.638,  3.393, -23.2, 30.8s
ID 166-32: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.455, 0.917, 0.084, 0.294
ID 167-33: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.878, -5.956, 0.209, 0.043 59.528,  0.627,  3.494, -23.6, 15.2s
ID 168-34: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.829, -6.020, 0.121, 0.072 58.542,  0.640,  3.380, -23.1, 9.0s
ID 169-37: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.877, -5.956, 0.209, 0.093 59.193,  0.632,  3.455, -23.4, 14.1s
ID 170-38: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.423, -5.800, 0.111, 0.075
ID 171-39: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.779, -5.770, 0.222, 0.073

[Pair 28/520] vol=210.2 Å³, spg=56, dims=   4.258     7.025     7.027: 1 WP choices.
WP #1: spg=56, count=2, dof=7, n_wps=4, wyckoff=[['8e'], ['8e', '4c', '4a']]
ID 172-2: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.791, -5.769, 0.218, 0.089 59.654,  0.626,  3.509, -23.6, 29.8s
ID 173-3: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.799, -5.983, 0.091, 0.078 57.100,  0.657,  3.215, -22.5, 18.7s
ID 174-5: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.827, -6.020, 0.121, 0.053 58.722,  0.637,  3.400, -23.2, 30.9s
ID 175-7: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.831, -6.019, 0.126, 0.074 58.629,  0.639,  3.390, -23.2, 9.0s
ID 176-9: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.881, -5.956, 0.207, 0.060 59.731,  0.625,  3.518, -23.7, 13.3s
ID 177-10: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.880, -5.956, 0.208, 0.073 59.757,  0.625,  3.521, -23.7, 9.4s
ID 178-12: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.878, -5.956, 0.209, 0.114 59.564,  0.627,  3.499, -23.6, 12.7s
ID 179-13: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.833, -6.013, 0.138, 0.477 60.552,  0.615,  3.616, -24.0, 38.8s
ID 180-14: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.829, -6.020, 0.122, 0.067 58.636,  0.639,  3.390, -23.2, 25.4s
ID 181-15: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.796, -5.982, 0.091, 0.085 57.354,  0.654,  3.244, -22.6, 32.5s
ID 182-16: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.832, -6.020, 0.126, 0.063 58.849,  0.636,  3.415, -23.3, 25.1s
ID 183-17: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.789, -5.769, 0.218, 0.070 59.410,  0.629,  3.481, -23.5, 31.1s
ID 184-18: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.518, -5.800, 0.129, 0.174
ID 185-23: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.557, -5.781, 0.139, 0.078
ID 186-24: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.878, -5.956, 0.209, 0.072 59.275,  0.631,  3.465, -23.5, 13.9s
ID 187-26: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.497, -5.802, 0.127, 0.078
ID 188-28: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.878, -5.956, 0.209, 0.038 59.500,  0.628,  3.491, -23.6, 16.4s
ID 189-29: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.879, -5.956, 0.209, 0.046 59.292,  0.630,  3.467, -23.5, 12.3s
ID 190-31: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.819, -6.019, 0.115, 0.070 58.529,  0.640,  3.378, -23.1, 26.2s
ID 191-33: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.869, -5.952, 0.208, 0.381 55.816,  0.672,  3.072, -21.9, 30.5s
ID 192-37: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.876, -5.956, 0.210, 0.089 59.232,  0.631,  3.460, -23.4, 15.7s
ID 193-38: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.543, -5.780, 0.143, 0.091
ID 194-39: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.833, -6.020, 0.125, 0.079 58.599,  0.639,  3.386, -23.2, 27.7s
ID 195-42: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.876, -5.956, 0.209, 0.079 59.131,  0.632,  3.448, -23.4, 7.4s
ID 196-43: * 24  10   56 Pccn           8.10 8e 8e 4c 4a ,  vol=210.2 Å³ 0.826, -6.019, 0.121, 0.063 58.732,  0.637,  3.402, -23.2, 8.9s

[Pair 29/520] vol=105.1 Å³, spg=19, dims=   4.970     4.967     4.258: 1 WP choices.
WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a'], ['4a', '4a']]
ID 197-2: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.526, -6.116, 0.126, 0.083
ID 198-3: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.895, -5.961, 0.189, 0.052 19.209,  0.961,  0.364, -6.3, 10.8s
ID 199-6: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.927, -6.211, 0.057, 0.089 11.647,  0.986,  0.134, -3.2, 2.2s [best-energy-ok]
ID 200-7: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.384, -5.884, 0.206, 0.000
ID 201-16: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.927, -6.211, 0.059, 0.081 20.103,  0.958,  0.399, -6.7, 2.2s
ID 202-17: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.383, -6.141, 0.180, 0.000
ID 203-21: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.855, -5.761, 0.217, 0.093 19.493,  0.960,  0.375, -6.4, 27.6s
ID 204-25: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.913, -5.585, 0.264, 0.069 11.249,  0.987,  0.125, -3.0, 3.3s
ID 205-28: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.889, -6.068, 0.142, 0.074 14.623,  0.978,  0.211, -4.4, 27.2s
ID 206-29: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.838, -5.763, 0.228, 0.087 20.968,  0.954,  0.434, -7.0, 14.1s
ID 207-31: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.455, -6.014, 0.143, 0.075
ID 208-32: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.927, -6.014, 0.163, 0.047 19.681,  0.959,  0.382, -6.5, 48.0s
ID 209-33: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.524, -6.116, 0.127, 0.097
ID 210-35: * 12  12   19 P212121        8.10 4a 4a 4a ,  vol=105.1 Å³ 0.927, -6.211, 0.058, 0.050  9.337,  0.991,  0.086, -2.3, 3.5s [best-energy-ok]
Metrics: Wr=9.3368, R2=0.9908, Chi2=0.0860, score=-2.2657, accepted=True, E=-6.2106, dE=0.0965
Early stop: excellent solution found.

Final refinement results: Wr=9.3368, R2=0.9908, Chi2=0.0860
Best structure saved to 0510/cifs/Match_BNi2_19.cif
Accepted solution: spg=19, Wr=9.3368, R2=0.9908, Chi2=0.0860, score=-2.2657, E=-6.2106, dE=0.0965, 
Good fit found early: spg=19, R2=0.9908, Chi2=0.0860, dE_global=0.0965. Stopping search after pair 29/520 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 03.1s
  2) Structure inference: 2h 7m 45.5s
  Total: 2h 22m 48.6s
Best solution: spg=19, Wr=9.3368, R2=0.9908, Chi2=0.0860, score=-2.2657, E=-6.2106, dE=0.0965, 
Return best result in spg=19.
Best inferred-SG score observed: -2.2657