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BiNbO4_5

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBiNbO4
Crystal Systemmonoclinic
Input SG5
Solved SG62
R20.4776
Chi25.7491
Rwp/Wr70.4158
Statusbest_result
Valid Structures140
Candidates22
Total Time4h 32m 31.1s
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Search Details

Phase 1 SGs34
Phase 2 Pairs10
Refined Structures39
Refine Failures8
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 68-255: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.729, -7.364, 0.040, 0.045 [refine-failed]
ID 69-263: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.666, -6.938, 0.007, 0.086
  Refinement failed; continuing search without refined metrics.
ID 70-268: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.711, -6.968, 0.024, 0.075 [refine-failed]
ID 71-272: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.718, -7.027, 0.033, 0.051 96.730,  0.014, 10.849, -40.8, 35.9s
Metrics: Wr=64.8988, R2=0.5563, Chi2=4.8835, score=-26.1018, accepted=False, E=-7.2247, dE=0.1392

Final refinement results: Wr=64.8988, R2=0.5563, Chi2=4.8835
Best structure saved to 0518/cifs/Match_BiNbO4_62.cif
WP #2: spg=62, count=2, dof=20, n_wps=8, wyckoff=[['8d'], ['4c', '4c'], ['8d', '8d', '8d', '4c', '4c']]
ID 72-5: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.766, -7.226, 0.027, 0.074 63.569,  0.574,  4.685, -25.5, 25.6s
ID 73-9: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.596, -6.465, 0.053, 0.069
ID 74-10: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.757, -6.784, 0.096, 0.089
ID 75-40: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.780, -7.173, 0.029, 0.089 71.066,  0.468,  5.856, -28.9, 17.4s
ID 76-44: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.837, -7.251, 0.046, 0.079 82.137,  0.289,  7.822, -34.0, 21.1s
ID 77-49: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.819, -6.770, 0.049, 0.074 61.924,  0.596,  4.446, -24.8, 19.6s
ID 78-57: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.546, -7.255, 0.058, 0.084
  Refinement failed; continuing search without refined metrics.
ID 79-64: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.702, -6.875, 0.050, 0.062 [refine-failed]
ID 80-66: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.590, -7.046, 0.034, 0.059
ID 81-68: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.742, -6.406, 0.127, 0.096
ID 82-71: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.805, -6.682, 0.070, 0.045 94.236,  0.064, 10.297, -39.7, 20.8s
ID 83-96: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.628, -7.308, 0.034, 0.062
ID 84-102: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.541, -7.079, 0.014, 0.066
ID 85-108: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.614, -6.804, 0.040, 0.072
ID 86-111: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.645, -7.080, 0.020, 0.094
ID 87-117: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.787, -7.026, 0.013, 0.080 83.297,  0.269,  8.045, -34.5, 13.2s
ID 88-120: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.521, -6.603, 0.066, 0.082
ID 89-128: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.720, -7.277, 0.046, 0.084 95.893,  0.031, 10.662, -40.4, 21.7s [best-energy-ok]
ID 90-130: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.849, -7.076, 0.048, 0.096 63.420,  0.576,  4.663, -25.4, 23.6s
ID 91-145: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.599, -7.082, 0.021, 0.092
ID 92-173: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.752, -7.270, 0.050, 0.096 59.237,  0.630,  4.069, -23.6, 23.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 93-184: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.803, -7.122, 0.070, 0.076 [refine-failed]
ID 94-194: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.697, -6.796, 0.067, 0.075
ID 95-220: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.683, -6.889, 0.013, 0.083
ID 96-231: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.623, -6.528, 0.059, 0.092
ID 97-236: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.784, -6.779, 0.023, 0.090 76.276,  0.387,  6.746, -31.3, 31.5s
ID 98-237: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.894, -7.129, 0.004, 0.072 60.494,  0.614,  4.243, -24.1, 23.8s
ID 99-238: * 48  23   62 Pnma           6.80 8d 4c 4c 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.553, -6.842, 0.040, 0.081
Metrics: Wr=59.2370, R2=0.6303, Chi2=4.0686, score=-23.5630, accepted=False, E=-7.2704, dE=0.0935

Final refinement results: Wr=59.2370, R2=0.6303, Chi2=4.0686
Best structure saved to 0518/cifs/Match_BiNbO4_62.cif
WP #3: spg=62, count=2, dof=20, n_wps=8, wyckoff=[['4c', '4c'], ['8d'], ['8d', '8d', '8d', '4c', '4c']]
ID 100-3: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.835, -6.845, 0.067, 0.060 74.407,  0.417,  6.419, -30.4, 24.8s
ID 101-5: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.591, -7.337, 0.071, 0.085
ID 102-10: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.605, -6.951, 0.025, 0.083
ID 103-17: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.510, -6.842, 0.013, 0.484
ID 104-25: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.814, -7.059, 0.099, 0.072 71.422,  0.463,  5.915, -29.1, 15.2s
ID 105-42: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.484, -6.803, 0.083, 0.074
ID 106-44: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.427, -6.810, 0.134, 0.098
ID 107-57: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.866, -7.218, 0.059, 0.168 59.352,  0.629,  4.084, -23.6, 18.8s
ID 108-64: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.649, -6.950, 0.037, 0.089
ID 109-73: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.598, -7.286, 0.050, 0.232
ID 110-74: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.468, -7.320, 0.090, 0.095
ID 111-79: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.797, -7.203, 0.026, 0.077 79.779,  0.329,  7.380, -32.9, 27.3s
ID 112-94: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.694, -6.618, 0.040, 0.087
ID 113-102: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.523, -6.973, 0.052, 0.082
ID 114-110: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.598, -7.286, 0.026, 0.084
ID 115-117: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.785, -7.297, 0.050, 0.089 73.885,  0.425,  6.330, -30.2, 13.1s [best-energy-ok]
ID 116-121: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.541, -6.818, 0.080, 0.070
ID 117-127: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.711, -6.352, 0.006, 0.093
ID 118-139: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.748, -6.423, 0.001, 0.045
ID 119-145: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.859, -7.045, 0.020, 0.098 61.933,  0.596,  4.447, -24.8, 15.3s
ID 120-155: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.587, -6.883, 0.030, 0.080
ID 121-158: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.533, -6.635, 0.065, 0.090
ID 122-166: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.593, -6.938, 0.053, 0.088
ID 123-168: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.844, -7.386, 0.032, 0.064 70.416,  0.478,  5.749, -28.6, 12.4s [best-energy-ok]
ID 124-177: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.460, -7.302, 0.020, 0.099
ID 125-185: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.838, -7.195, 0.008, 0.079 70.026,  0.483,  5.686, -28.4, 12.1s
ID 126-194: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.861, -6.755, 0.019, 0.086 83.243,  0.270,  8.034, -34.5, 44.0s
ID 127-199: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.742, -6.649, 0.026, 0.069
ID 128-207: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.698, -6.963, 0.037, 0.064
ID 129-210: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.619, -6.717, 0.067, 0.087
ID 130-212: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.816, -7.184, 0.000, 0.077 68.548,  0.505,  5.448, -27.8, 13.5s
ID 131-231: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.811, -6.922, 0.036, 0.066 69.166,  0.496,  5.547, -28.0, 20.4s
ID 132-236: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.816, -7.007, 0.061, 0.289 80.713,  0.314,  7.553, -33.3, 17.9s
ID 133-238: * 48  23   62 Pnma           6.80 4c 4c 8d 8d 8d 8d 4c 4c ,  vol=714.6 Å³ 0.663, -6.552, 0.043, 0.077
Metrics: Wr=70.4158, R2=0.4776, Chi2=5.7491, score=-28.5997, accepted=False, E=-7.3857, dE=0.0000

[Pair 10/10] vol=714.6 Å³, spg=62, dims=   8.098     3.819    23.107: 3 WP choices.
WP #1: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c'], ['4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c']]
ID 134-22: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.698, -6.619, 0.015, 0.085
ID 135-65: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.700, -7.022, 0.004, 0.062 91.138,  0.125,  9.631, -38.2, 27.7s
ID 136-127: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.700, -6.844, 0.020, 0.087
ID 137-147: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.798, -6.723, 0.033, 0.075 92.331,  0.102,  9.884, -38.8, 56.6s
ID 138-181: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.669, -6.950, 0.007, 0.088
ID 139-224: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.580, -6.914, 0.008, 0.077
ID 140-317: * 48  25   62 Pnma           6.80 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=714.6 Å³ 0.591, -6.853, 0.018, 0.093
WP #2: spg=62, count=2, dof=20, n_wps=8, wyckoff=[['8d'], ['4c', '4c'], ['8d', '8d', '8d', '4c', '4c']]
WP #3: spg=62, count=2, dof=20, n_wps=8, wyckoff=[['4c', '4c'], ['8d'], ['8d', '8d', '8d', '4c', '4c']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 24.2s
  2) Structure inference: 4h 24m 06.9s
  Total: 4h 32m 31.1s
No acceptance; return best result in spg=62
Best inferred-SG score observed: -23.5630