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Mo8P5_6

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMo8P5
Crystal Systemmonoclinic
Input SG6
Solved SG12
R20.3789
Chi222.9826
Rwp/Wr75.3913
Statusbest_result
Valid Structures98
Candidates2
Total Time3h 23m 28.6s
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Search Details

Phase 1 SGs18
Phase 2 Pairs2
Refined Structures77
Refine Failures12
More than one attempt reached and Stop further generation.
Log Preview

ID 24-379: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.847, -8.797, 0.082, 0.058 [refine-failed]
ID 25-384: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.889, -8.710, 0.046, 0.064 72.362,  0.428, 21.173, -32.5, 58.8s
  Refinement failed; continuing search without refined metrics.
ID 26-386: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.840, -8.763, 0.124, 0.067 [refine-failed]
ID 27-393: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.918, -8.665, 0.080, 0.092 68.341,  0.490, 18.885, -30.4, 19.5s
ID 28-405: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.926, -8.866, 0.041, 0.088 74.025,  0.401, 22.157, -33.4, 12.9s
ID 29-412: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.950, -8.697, 0.031, 0.093 70.949,  0.450, 20.354, -31.8, 12.7s
ID 30-417: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.911, -8.680, 0.049, 0.079 72.056,  0.433, 20.994, -32.4, 50.6s
ID 31-431: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.915, -8.891, 0.035, 0.082 75.302,  0.380, 22.928, -34.1, 8.9s
ID 32-445: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.904, -9.020, 0.024, 0.084 73.356,  0.412, 21.758, -33.1, 9.0s
ID 33-446: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.981, -8.942, 0.064, 0.066 68.356,  0.489, 18.893, -30.4, 11.5s
ID 34-510: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.916, -8.997, 0.033, 0.061 67.261,  0.506, 18.293, -29.8, 48.5s
ID 35-518: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.667, -8.567, 0.139, 0.082
  Refinement failed; continuing search without refined metrics.
ID 36-541: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.964, -8.874, 0.051, 0.074 [refine-failed]
ID 37-544: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.946, -9.005, 0.098, 0.064 71.407,  0.443, 20.618, -32.0, 20.7s
ID 38-548: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.886, -8.861, 0.059, 0.082 72.240,  0.430, 21.102, -32.5, 13.3s
ID 39-561: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.934, -8.738, 0.079, 0.061 77.088,  0.351, 24.029, -35.1, 26.8s
ID 40-571: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.840, -8.893, 0.064, 0.085 78.618,  0.325, 24.992, -36.0, 15.9s
ID 41-588: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.696, -8.861, 0.091, 0.044
ID 42-599: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.899, -8.824, 0.096, 0.079 75.648,  0.375, 23.139, -34.3, 9.4s
ID 43-601: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.895, -8.670, 0.092, 0.086 68.956,  0.480, 19.227, -30.7, 12.1s
ID 44-604: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.823, -8.510, 0.115, 0.085 79.522,  0.309, 25.570, -36.5, 36.7s
ID 45-611: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.850, -8.744, 0.072, 0.087 77.923,  0.336, 24.552, -35.6, 34.9s
ID 46-614: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.850, -8.867, 0.076, 0.060 76.699,  0.357, 23.787, -34.9, 19.8s
ID 47-631: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.840, -8.652, 0.094, 0.096 82.245,  0.261, 27.351, -38.0, 46.9s
ID 48-639: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.853, -8.857, 0.130, 0.081 81.422,  0.276, 26.807, -37.5, 12.3s
ID 49-641: * 52  25   12 C2/m           8.12 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=754.2 Å³ 0.894, -8.822, 0.093, 0.095 70.708,  0.454, 20.216, -31.6, 48.8s
Metrics: Wr=62.5947, R2=0.5718, Chi2=15.8428, score=-27.3487, accepted=False, E=-9.0033, dE=0.0163

Final refinement results: Wr=62.5947, R2=0.5718, Chi2=15.8428
Best structure saved to 0518/cifs/Match_Mo8P5_12.cif

[Pair 2/2] vol=757.9 Å³, spg=12, dims=  19.020     6.414     6.585    70.630: 1 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i'], ['8j', '4i', '4i', '2d', '2a']]
ID 50-60: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.831, -8.600, 0.183, 0.089 70.866,  0.451, 20.306, -31.7, 26.1s
ID 51-72: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.823, -8.786, 0.101, 0.043 82.456,  0.257, 27.492, -38.1, 37.9s
ID 52-91: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.841, -8.823, 0.059, 0.054 80.666,  0.289, 26.311, -37.1, 24.0s
ID 53-103: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.762, -8.880, 0.065, 0.054 85.573,  0.200, 29.610, -39.9, 45.3s
ID 54-105: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.902, -8.826, 0.129, 0.077 78.393,  0.328, 24.849, -35.8, 7.1s
ID 55-107: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.756, -8.484, 0.091, 0.092
ID 56-117: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.680, -8.809, 0.093, 0.054
  Refinement failed; continuing search without refined metrics.
ID 57-118: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.839, -8.874, 0.047, 0.078 [refine-failed]
ID 58-157: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.836, -8.848, 0.073, 0.078 71.499,  0.441, 20.671, -32.1, 31.0s
ID 59-173: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.875, -8.900, 0.048, 0.086 80.562,  0.291, 26.244, -37.0, 26.0s
ID 60-185: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.753, -8.813, 0.078, 0.045 86.605,  0.180, 30.328, -40.4, 14.3s
ID 61-186: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.899, -8.957, 0.040, 0.067 76.551,  0.360, 23.695, -34.8, 34.9s [best-energy-ok]
ID 62-203: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.955, -8.723, 0.049, 0.086 78.505,  0.326, 24.920, -35.9, 16.2s
ID 63-218: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.868, -8.973, 0.059, 0.048 83.302,  0.242, 28.059, -38.6, 15.1s
ID 64-227: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.929, -8.969, 0.040, 0.078 79.078,  0.317, 25.285, -36.2, 32.8s
ID 65-254: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.538, -8.036, 0.212, 0.085
ID 66-261: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.870, -8.844, 0.103, 0.072 82.472,  0.257, 27.502, -38.1, 12.7s
ID 67-265: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.721, -8.749, 0.147, 0.075 86.667,  0.179, 30.371, -40.5, 18.3s
ID 68-270: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.940, -8.886, 0.063, 0.093 82.649,  0.254, 27.621, -38.2, 16.2s
ID 69-276: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.747, -8.741, 0.095, 0.054 83.260,  0.242, 28.030, -38.5, 11.9s
ID 70-327: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.881, -8.788, 0.051, 0.093 77.407,  0.345, 24.228, -35.3, 12.3s
  Refinement failed; continuing search without refined metrics.
ID 71-342: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.935, -8.838, 0.008, 0.091 [refine-failed]
ID 72-369: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.948, -8.932, 0.037, 0.086 77.854,  0.338, 24.509, -35.5, 23.1s
ID 73-379: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.922, -8.781, 0.071, 0.085 79.360,  0.312, 25.466, -36.4, 14.5s
  Refinement failed; continuing search without refined metrics.
ID 74-385: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.938, -8.890, 0.025, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 75-393: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.905, -8.851, 0.063, 0.087 [refine-failed]
ID 76-405: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.928, -8.775, 0.033, 0.089 80.015,  0.300, 25.888, -36.7, 32.2s
ID 77-425: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.588, -8.451, 0.169, 0.052
  Refinement failed; continuing search without refined metrics.
ID 78-431: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.877, -8.639, 0.112, 0.084 [refine-failed]
ID 79-433: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.869, -8.670, 0.079, 0.091 81.736,  0.270, 27.014, -37.7, 38.6s
ID 80-434: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.924, -8.775, 0.043, 0.079 73.598,  0.408, 21.902, -33.2, 15.4s
ID 81-437: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.751, -8.888, 0.080, 0.078 90.717,  0.101, 33.276, -42.8, 11.2s
ID 82-478: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.737, -8.728, 0.051, 0.080 79.142,  0.316, 25.326, -36.2, 32.6s
ID 83-482: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.880, -8.782, 0.091, 0.067 79.149,  0.315, 25.331, -36.3, 15.6s
ID 84-495: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.876, -8.832, 0.027, 0.075 84.250,  0.224, 28.701, -39.1, 16.1s
ID 85-510: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.913, -8.898, 0.045, 0.091 79.464,  0.310, 25.533, -36.4, 50.0s
ID 86-525: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.735, -8.697, 0.068, 0.081 86.100,  0.190, 29.975, -40.2, 19.7s
ID 87-541: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.833, -8.761, 0.078, 0.087 71.594,  0.440, 20.726, -32.1, 15.2s
ID 88-544: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.824, -8.922, 0.053, 0.088 75.391,  0.379, 22.983, -34.2, 40.3s [best-energy-ok]
ID 89-561: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.853, -8.818, 0.028, 0.098 77.974,  0.336, 24.584, -35.6, 36.7s
ID 90-569: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.824, -8.961, 0.105, 0.079 81.194,  0.280, 26.657, -37.4, 28.2s
ID 91-576: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.677, -8.663, 0.110, 0.086
ID 92-604: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.883, -8.838, 0.088, 0.085 70.178,  0.462, 19.914, -31.4, 34.7s
ID 93-638: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.934, -8.877, 0.069, 0.086 65.749,  0.528, 17.480, -29.0, 44.7s
ID 94-639: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.575, -8.838, 0.094, 0.094
ID 95-660: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.742, -8.758, 0.087, 0.080 83.834,  0.232, 28.418, -38.9, 44.3s
ID 96-666: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.968, -8.807, 0.047, 0.074 75.145,  0.383, 22.832, -34.0, 11.2s
ID 97-667: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.815, -8.814, 0.059, 0.090 84.627,  0.217, 28.958, -39.3, 23.9s
ID 98-694: * 52  25   12 C2/m           8.08 8j 8j 4i 4i 4i 4i 8j 4i 4i 2d 2a ,  vol=757.9 Å³ 0.713, -8.707, 0.130, 0.072 81.800,  0.269, 27.056, -37.7, 21.3s
Metrics: Wr=75.3913, R2=0.3789, Chi2=22.9826, score=-34.1848, accepted=False, E=-8.9216, dE=0.0980

Final refinement results: Wr=75.3913, R2=0.3789, Chi2=22.9826
Best structure saved to 0518/cifs/Match_Mo8P5_12.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 41.9s
  2) Structure inference: 3h 9m 46.7s
  Total: 3h 23m 28.6s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -27.3487