Back to search page
BCoRe_62

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaBCoRe
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9989
Chi20.0238
Rwp/Wr3.2981
Statusaccepted
Valid Structures71
Candidates287
Total Time26m 12.2s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs148
Phase 2 Pairs87
Refined Structures56
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID  1-3: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.571, -6.671, 0.157, 0.071
ID  2-4: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.846, -8.493, 0.282, 0.037 78.262,  0.367, 13.389, -33.4, 22.3s [best-energy-ok]
ID  3-5: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.769, -8.464, 0.179, 0.092 75.907,  0.405, 12.595, -32.3, 9.8s [best-energy-ok]
ID  4-6: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.885, -8.679, 0.179, 0.080 78.891,  0.357, 13.605, -33.7, 1.5s
ID  5-11: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.884, -8.679, 0.167, 0.241 79.006,  0.355, 13.645, -33.8, 1.6s
ID  6-12: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.886, -8.680, 0.170, 0.065 78.904,  0.357, 13.609, -33.7, 1.5s
ID  7-15: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.723, -5.793, 0.058, 0.078
ID  8-16: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.774, -8.462, 0.177, 0.065 75.958,  0.404, 12.612, -32.3, 3.1s
ID  9-18: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.781, -8.478, 0.197, 0.089 74.362,  0.429, 12.088, -31.5, 13.7s
ID 10-19: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.777, -8.479, 0.196, 0.074 74.706,  0.423, 12.200, -31.7, 15.4s
ID 11-20: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.680, 0.172, 0.077 78.860,  0.358, 13.594, -33.7, 1.6s
ID 12-22: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.779, -8.478, 0.196, 0.095 74.559,  0.426, 12.152, -31.6, 14.5s
ID 13-24: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.679, 0.181, 0.079 78.867,  0.357, 13.596, -33.7, 1.5s
ID 14-27: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.403, -5.912, 0.122, 0.188
ID 15-30: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.885, -8.679, 0.179, 0.080 78.891,  0.357, 13.605, -33.7, 1.5s
ID 16-31: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.679, 0.180, 0.086 78.842,  0.358, 13.588, -33.7, 1.6s
ID 17-32: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.885, -8.679, 0.180, 0.070 78.938,  0.356, 13.621, -33.8, 1.6s
ID 18-33: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.571, -6.671, 0.155, 0.089
Metrics: Wr=75.9072, R2=0.4048, Chi2=12.5951, score=-32.2747, accepted=False, E=-8.4636, dE=0.2162

Final refinement results: Wr=75.9072, R2=0.4048, Chi2=12.5951
Best structure saved to 0510/cifs/Match_BCoRe_58.cif

[Pair 2/87] vol=120.6 Å³, spg=58, dims=   5.626     6.510     3.293: 1 WP choices.
WP #1: spg=58, count=2, dof=6, n_wps=3, wyckoff=[['4g'], ['4g'], ['4g']]
ID 19-2: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.680, 0.172, 0.091 78.913,  0.357, 13.612, -33.8, 1.6s [best-energy-ok]
ID 20-5: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.572, -6.671, 0.161, 0.083
ID 21-9: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.774, -8.463, 0.177, 0.089 75.937,  0.404, 12.605, -32.3, 3.0s
ID 22-11: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.884, -8.679, 0.169, 0.077 78.976,  0.356, 13.634, -33.8, 1.4s
ID 23-12: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.785, -8.462, 0.174, 0.094 75.927,  0.404, 12.602, -32.3, 15.1s
ID 24-13: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.885, -8.679, 0.179, 0.080 78.891,  0.357, 13.605, -33.7, 1.9s [best-energy-ok]
ID 25-15: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.886, -8.679, 0.181, 0.095 78.890,  0.357, 13.605, -33.7, 2.4s [best-energy-ok]
ID 26-17: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.888, -8.680, 0.174, 0.085 78.837,  0.358, 13.586, -33.7, 1.7s [best-energy-ok]
ID 27-18: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.885, -8.680, 0.174, 0.030 78.920,  0.357, 13.615, -33.8, 1.5s
ID 28-19: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.679, 0.182, 0.076 78.858,  0.358, 13.593, -33.7, 1.6s
ID 29-22: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.887, -8.680, 0.172, 0.090 78.913,  0.357, 13.612, -33.8, 1.6s
ID 30-23: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.781, -8.479, 0.198, 0.086 74.437,  0.428, 12.112, -31.6, 12.4s
ID 31-24: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.776, -8.478, 0.196, 0.098 74.892,  0.421, 12.260, -31.8, 16.2s
ID 32-25: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.851, -8.462, 0.197, 0.060 73.331,  0.445, 11.755, -31.0, 2.3s
ID 33-26: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.846, -8.492, 0.282, 0.087 78.219,  0.368, 13.374, -33.4, 14.5s
ID 34-27: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.886, -8.679, 0.181, 0.079 78.881,  0.357, 13.601, -33.7, 1.5s
ID 35-29: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.572, -6.671, 0.161, 0.083
ID 36-30: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.888, -8.680, 0.175, 0.070 78.831,  0.358, 13.584, -33.7, 1.7s [best-energy-ok]
ID 37-31: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.814, -8.462, 0.179, 0.099 74.260,  0.430, 12.054, -31.5, 9.3s
ID 38-32: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.907, -6.308, 0.230, 0.084 32.354,  0.892,  2.288, -12.1, 11.8s
ID 39-33: * 12   9   58 Pnnm          14.10 4g 4g 4g ,  vol=120.6 Å³ 0.768, -8.464, 0.181, 0.094 75.886,  0.405, 12.588, -32.3, 14.4s
Metrics: Wr=78.8307, R2=0.3581, Chi2=13.5840, score=-33.7120, accepted=False, E=-8.6796, dE=0.0002

Final refinement results: Wr=78.8307, R2=0.3581, Chi2=13.5840
Best structure saved to 0510/cifs/Match_BCoRe_58.cif

[Pair 3/87] vol=120.6 Å³, spg=19, dims=   6.510     5.626     3.293: 1 WP choices.
WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']]
ID 40-2: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.702, -8.612, 0.291, 0.079 76.313,  0.398, 12.730, -32.5, 2.6s [best-energy-ok]
ID 41-3: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.844, -8.485, 0.295, 0.078 67.428,  0.530,  9.938, -28.2, 2.4s
ID 42-4: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.877, -8.834, 0.102, 0.095 67.959,  0.523, 10.096, -28.4, 5.6s [best-energy-ok]
ID 43-5: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.002, 0.084  3.317,  0.999,  0.024, 0.2, 4.0s [best-energy-ok]
ID 44-6: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.553, -8.598, 0.257, 0.059
ID 45-8: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.687, -8.803, 0.192, 0.059
ID 46-9: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.813, -8.836, 0.101, 0.071 76.103,  0.402, 12.660, -32.4, 3.7s
ID 47-12: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.739, -8.837, 0.112, 0.049 82.129,  0.303, 14.745, -35.3, 1.9s
ID 48-13: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.083  3.532,  0.999,  0.027, 0.1, 3.0s
ID 49-14: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.880, -8.834, 0.101, 0.080 67.629,  0.528,  9.998, -28.3, 5.8s
ID 50-15: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.035, 0.003, 0.095  3.341,  0.999,  0.024, 0.2, 4.2s
ID 51-17: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.686, -8.803, 0.194, 0.076
ID 52-18: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.780, -8.837, 0.105, 0.071 79.189,  0.352, 13.708, -33.9, 1.8s
ID 53-19: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.585, -8.604, 0.178, 0.081
ID 54-20: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.072  3.317,  0.999,  0.024, 0.2, 2.7s
ID 55-21: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.820, -8.837, 0.101, 0.065 75.504,  0.411, 12.461, -32.1, 3.2s
ID 56-22: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.086  3.526,  0.999,  0.027, 0.1, 3.0s
ID 57-23: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.002, 0.068  6.293,  0.996,  0.087, -1.0, 2.5s
ID 58-25: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.848, -8.836, 0.098, 0.057 72.400,  0.459, 11.458, -30.6, 4.4s
ID 59-26: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.004, 0.057  3.341,  0.999,  0.024, 0.2, 3.6s
ID 60-27: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.079  3.529,  0.999,  0.027, 0.1, 3.6s
ID 61-28: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.871, -8.834, 0.100, 0.080 68.746,  0.512, 10.331, -28.8, 5.2s
ID 62-29: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.048  3.315,  0.999,  0.024, 0.2, 3.6s [best-energy-ok]
ID 63-30: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.553, -8.605, 0.179, 0.091
ID 64-31: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.573, -8.593, 0.257, 0.065
ID 65-32: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.004, 0.054  3.331,  0.999,  0.024, 0.2, 3.3s
ID 66-33: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.570, -8.604, 0.180, 0.055
ID 67-36: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.682, -8.802, 0.190, 0.068
ID 68-38: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.057  3.298,  0.999,  0.024, 0.2, 4.0s [best-energy-ok]
ID 69-40: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.991, -9.036, 0.003, 0.077  3.319,  0.999,  0.024, 0.2, 3.5s
ID 70-41: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.551, -8.598, 0.259, 0.087
ID 71-42: * 12  12   19 P212121       14.10 4a 4a 4a ,  vol=120.6 Å³ 0.841, -8.836, 0.099, 0.077 73.304,  0.445, 11.746, -31.0, 3.6s
Metrics: Wr=3.2981, R2=0.9989, Chi2=0.0238, score=0.1743, accepted=True, E=-9.0356, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.2981, R2=0.9989, Chi2=0.0238
Best structure saved to 0510/cifs/Match_BCoRe_19.cif
Accepted solution: spg=19, Wr=3.2981, R2=0.9989, Chi2=0.0238, score=0.1743, E=-9.0356, dE=0.0002, 
Good fit found early: spg=19, R2=0.9989, Chi2=0.0238, dE_global=0.0002. Stopping search after pair 3/87 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 32.3s
  2) Structure inference: 15m 40.0s
  Total: 26m 12.2s
Best solution: spg=19, Wr=3.2981, R2=0.9989, Chi2=0.0238, score=0.1743, E=-9.0356, dE=0.0002, 
Return best result in spg=19.
Best inferred-SG score observed: 0.1743