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BH6N_36

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBH6N
Crystal Systemorthorhombic
Input SG36
Solved SG36
R20.9888
Chi20.0814
Rwp/Wr9.61
Statusaccepted
Valid Structures144
Candidates738
Total Time18h 7m 10.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs489
Refined Structures119
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=65, count=3, dof=2, n_wps=5, wyckoff=[['2c'], ['4i', '4g', '4f'], ['2d']]
ID 78-3: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.516, -2.461, 0.066, 0.085 80.291,  0.218,  5.680, -32.9, 8.5s
ID 79-4: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.499, -2.492, 0.070, 0.065 87.472,  0.072,  6.741, -36.2, 36.5s
ID 80-8: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.516, -2.461, 0.066, 0.085 80.291,  0.218,  5.680, -32.9, 8.6s
ID 81-11: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.499, -2.492, 0.070, 0.065 87.472,  0.072,  6.741, -36.2, 36.3s

[Pair 5/489] vol=238.5 Å³, spg=65, dims=   6.044     6.517     6.056: 2 WP choices.
WP #1: spg=65, count=6, dof=6, n_wps=6, wyckoff=[['4h'], ['8o', '8n', '4f', '4e'], ['4i']]
ID 82-5: * 32   9   65 Cmmm           0.86 4h 8o 8n 4f 4e 4i ,  vol=238.5 Å³ 0.496, -4.073, 0.047, 0.095 25.213,  0.923,  0.560, -8.8, 11.0s
ID 83-20: * 32   9   65 Cmmm           0.86 4h 8o 8n 4f 4e 4i ,  vol=238.5 Å³ 0.532, -4.224, 0.042, 0.083 73.382,  0.347,  4.744, -29.8, 5.0s
ID 84-29: * 32   9   65 Cmmm           0.86 4h 8o 8n 4f 4e 4i ,  vol=238.5 Å³ 0.508, -4.239, 0.052, 0.088 88.408,  0.052,  6.886, -36.7, 33.2s
ID 85-31: * 32   9   65 Cmmm           0.86 4h 8o 8n 4f 4e 4i ,  vol=238.5 Å³ 0.346, -3.460, 0.006, 0.067 90.032,  0.017,  7.141, -37.4, 23.8s
WP #2: spg=65, count=3, dof=2, n_wps=5, wyckoff=[['2c'], ['4i', '4g', '4f'], ['2d']]
ID 86-3: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.516, -2.461, 0.066, 0.085 80.291,  0.218,  5.680, -32.9, 8.5s
ID 87-4: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.499, -2.492, 0.070, 0.065 87.472,  0.072,  6.741, -36.2, 36.3s
ID 88-5: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.489, -2.927, 0.070, 0.028 86.748,  0.088,  6.630, -35.9, 16.2s
ID 89-8: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.516, -2.461, 0.066, 0.085 80.291,  0.218,  5.680, -32.9, 8.4s
ID 90-11: * 16   5   65 Cmmm           0.43 2c 4i 4g 4f 2d ,  vol=238.5 Å³ 0.499, -2.492, 0.070, 0.065 87.472,  0.072,  6.741, -36.2, 36.4s

[Pair 6/489] vol=238.5 Å³, spg=31, dims=   6.044     6.056     6.517: 1 WP choices.
WP #1: spg=31, count=2, dof=14, n_wps=6, wyckoff=[['2a'], ['4b', '4b', '2a', '2a'], ['2a']]
ID 91-3: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.442, -3.502, 0.005, 0.098 87.800,  0.065,  6.792, -36.4, 5.0s
ID 92-5: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.409, -4.363, 0.005, 0.082 83.641,  0.152,  6.164, -34.5, 3.5s [best-energy-ok]
ID 93-6: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.442, -4.535, 0.002, 0.094 79.489,  0.234,  5.567, -32.6, 14.7s [best-energy-ok]
ID 94-10: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ nan, -1.392, 0.000, 0.000
ID 95-12: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.408, -4.527, 0.003, 0.070 84.227,  0.140,  6.250, -34.7, 35.1s
ID 96-18: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.509, -4.370, 0.005, 0.280 62.179,  0.531,  3.406, -24.8, 11.9s
ID 97-19: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.328, -4.299, 0.005, 0.140 90.178,  0.014,  7.165, -37.5, 25.2s
ID 98-20: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.339, -3.683, 0.011, 0.088 88.635,  0.047,  6.922, -36.8, 1.9s
ID 99-24: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.406, -4.533, 0.001, 0.076 85.162,  0.121,  6.390, -35.2, 35.6s
ID 100-25: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.443, -4.240, 0.004, 0.060 77.052,  0.280,  5.231, -31.4, 8.6s
ID 101-29: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.325, -4.347, 0.015, 0.090 89.197,  0.035,  7.010, -37.0, 3.6s
ID 102-31: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.496, -4.546, 0.000, 0.056 67.098,  0.454,  3.967, -27.0, 10.7s [best-energy-ok]
ID 103-33: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.304, -4.537, 0.001, 0.093 89.025,  0.039,  6.983, -36.9, 1.9s
ID 104-35: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.451, -4.260, 0.002, 0.088 79.663,  0.231,  5.591, -32.6, 48.8s
ID 105-37: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.439, -4.535, 0.004, 0.090 81.744,  0.190,  5.887, -33.6, 7.7s
ID 106-39: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.423, -4.341, 0.003, 0.113 88.380,  0.053,  6.882, -36.6, 1.7s
ID 107-42: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ nan, -1.392, 0.000, 0.000
ID 108-43: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.523, -4.133, 0.002, 0.377 66.962,  0.456,  3.951, -26.9, 21.5s
ID 109-44: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.460, -4.373, 0.005, 0.081 85.657,  0.110,  6.464, -35.4, 1.7s
ID 110-45: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.372, -4.218, 0.009, 0.208 88.355,  0.054,  6.878, -36.6, 2.1s
ID 111-49: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.525, -4.064, 0.009, 0.108 62.722,  0.523,  3.466, -25.0, 16.1s
ID 112-50: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.339, -3.745, 0.014, 0.266 89.840,  0.021,  7.111, -37.3, 8.6s
ID 113-55: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.450, -4.673, 0.002, 0.087 72.743,  0.358,  4.662, -29.5, 7.7s
ID 114-58: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.359, -3.810, 0.003, 0.085 91.222, -0.009,  7.331, -38.0, 3.2s
ID 115-59: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.420, -4.307, 0.005, 0.309 79.311,  0.237,  5.542, -32.5, 2.0s
ID 116-62: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.527, -4.210, 0.013, 0.094 55.547,  0.626,  2.718, -21.8, 17.4s
ID 117-64: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.332, -4.289, 0.015, 0.120 87.810,  0.065,  6.793, -36.4, 2.1s
  Refinement failed; continuing search without refined metrics.
ID 118-68: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.513, -3.994, 0.004, 0.094 [refine-failed]
ID 119-75: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.370, -4.449, 0.003, 0.092 90.178,  0.014,  7.165, -37.5, 20.2s
ID 120-81: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.315, -4.677, 0.001, 0.083 88.765,  0.045,  6.942, -36.8, 2.0s
ID 121-83: * 16  17   31 Pmn21          0.43 2a 4b 4b 2a 2a 2a ,  vol=238.5 Å³ 0.438, -4.167, 0.001, 0.317 86.537,  0.092,  6.598, -35.8, 1.8s
Metrics: Wr=67.0976, R2=0.4542, Chi2=3.9665, score=-26.9511, accepted=False, E=-4.5463, dE=0.1307

Final refinement results: Wr=67.0976, R2=0.4542, Chi2=3.9665
Best structure saved to 0510/cifs/Match_BH6N_31.cif

[Pair 7/489] vol=238.5 Å³, spg=36, dims=   6.044     6.517     6.056: 1 WP choices.
WP #1: spg=36, count=1, dof=14, n_wps=6, wyckoff=[['4a'], ['8b', '8b', '4a', '4a'], ['4a']]
ID 122-5: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.486, -4.407, 0.035, 0.069 70.252,  0.402,  4.348, -28.4, 9.0s
ID 123-12: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.488, -4.679, 0.012, 0.077 10.565,  0.986,  0.098, -2.8, 2.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 124-18: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.479, -4.632, 0.039, 0.095 [refine-failed]
ID 125-19: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.387, -4.673, 0.016, 0.086 73.119,  0.352,  4.710, -29.7, 8.9s
ID 126-20: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.512, -4.623, 0.030, 0.080 11.860,  0.983,  0.124, -3.3, 29.3s
ID 127-24: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.488, -4.684, 0.009, 0.080 11.338,  0.984,  0.113, -3.1, 3.1s
ID 128-25: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.435, -4.215, 0.005, 0.073 82.045,  0.184,  5.931, -33.7, 36.4s
ID 129-31: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.399, -4.064, 0.023, 0.225 88.514,  0.050,  6.903, -36.7, 12.1s
ID 130-33: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.490, -4.025, 0.008, 0.077 84.469,  0.135,  6.286, -34.8, 2.7s
ID 131-35: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.517, -4.520, 0.032, 0.074 60.978,  0.549,  3.276, -24.2, 12.2s
ID 132-37: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.386, -4.344, 0.005, 0.082 74.028,  0.336,  4.828, -30.1, 41.8s
ID 133-43: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.412, -4.559, 0.002, 0.059 82.665,  0.171,  6.021, -34.0, 42.7s
ID 134-44: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.464, -4.130, 0.021, 0.084 84.471,  0.135,  6.287, -34.8, 22.7s
ID 135-49: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.409, -4.265, 0.055, 0.089 69.627,  0.412,  4.271, -28.1, 4.1s
ID 136-50: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.478, -4.683, 0.007, 0.091  9.745,  0.988,  0.084, -2.4, 2.6s [best-energy-ok]
ID 137-55: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.517, -4.301, 0.034, 0.074 62.600,  0.525,  3.453, -24.9, 58.2s
ID 138-58: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.498, -4.080, 0.011, 0.083 58.690,  0.582,  3.035, -23.2, 7.6s
ID 139-59: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.524, -4.173, 0.013, 0.095 18.486,  0.959,  0.301, -6.0, 3.7s
ID 140-62: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.398, -4.556, 0.002, 0.085 85.360,  0.117,  6.419, -35.3, 19.9s
ID 141-64: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.413, -4.560, 0.002, 0.088 100.000, -3.659, 33.853, -52.3, 11.5s
  Refinement failed; continuing search without refined metrics.
ID 142-68: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.529, -4.669, 0.018, 0.087 [refine-failed]
ID 143-78: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.471, -4.689, 0.007, 0.051  9.610,  0.989,  0.081, -2.4, 6.5s [best-energy-ok]
ID 144-83: * 32  17   36 Cmc21          0.86 4a 8b 8b 4a 4a 4a ,  vol=238.5 Å³ 0.471, -4.241, 0.058, 0.096 20.833,  0.947,  0.382, -7.0, 6.7s
Metrics: Wr=9.6100, R2=0.9888, Chi2=0.0814, score=-2.3771, accepted=True, E=-4.6888, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=9.6100, R2=0.9888, Chi2=0.0814
Best structure saved to 0510/cifs/Match_BH6N_36.cif
Accepted solution: spg=36, Wr=9.6100, R2=0.9888, Chi2=0.0814, score=-2.3771, E=-4.6888, dE=0.0000, 
Good fit found early: spg=36, R2=0.9888, Chi2=0.0814, dE_global=0.0000. Stopping search after pair 7/489 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 29.6s
  2) Structure inference: 17h 56m 41.2s
  Total: 18h 7m 10.8s
Best solution: spg=36, Wr=9.6100, R2=0.9888, Chi2=0.0814, score=-2.3771, E=-4.6888, dE=0.0000, 
Return best result in spg=36.
Best inferred-SG score observed: -2.3771