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B2CNp_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2CNp
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9991
Chi20.0142
Rwp/Wr2.9328
Statusaccepted
Valid Structures78
Candidates124
Total Time1h 2m 40.1s
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Search Details

Phase 1 SGs155
Phase 2 Pairs54
Refined Structures33
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview

ID 13-15: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.975, -8.509, 0.052, 0.162  9.703,  0.990,  0.156, -2.4, 2.2s
  Refinement failed; continuing search without refined metrics.
ID 14-19: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.746, -8.695, 0.006, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 15-22: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.750, -8.695, 0.006, 0.055 [refine-failed]
ID 16-23: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.655, -8.660, 0.030, 0.079
ID 17-26: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.744, -8.220, 0.009, 0.073
ID 18-29: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.981, -8.660, 0.041, 0.085  9.725,  0.990,  0.156, -2.4, 9.6s
ID 19-32: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.777, -8.716, 0.024, 0.091 61.577,  0.614,  6.266, -25.0, 54.9s
ID 20-33: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.977, -8.542, 0.062, 0.086  9.842,  0.990,  0.160, -2.5, 2.6s
ID 21-35: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.752, -8.695, 0.005, 0.091 60.420,  0.628,  6.033, -24.4, 57.5s
ID 22-37: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.403, -8.518, 0.089, 0.087
ID 23-39: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.807, -8.719, 0.019, 0.088 55.266,  0.689,  5.048, -22.1, 33.3s
ID 24-40: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.979, -8.542, 0.062, 0.089 10.252,  0.989,  0.174, -2.7, 2.3s
ID 25-42: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.415, -8.104, 0.249, 0.088
ID 26-43: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.837, -8.282, 0.122, 0.425 51.742,  0.727,  4.424, -20.5, 19.2s
ID 27-48: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.906, -8.342, 0.035, 0.084 10.755,  0.988,  0.191, -2.9, 14.4s
ID 28-49: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.363, -7.974, 0.066, 0.091
ID 29-50: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.751, -8.726, 0.055, 0.084 66.985,  0.543,  7.415, -27.5, 19.3s
ID 30-52: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.805, -8.846, 0.010, 0.078 57.770,  0.660,  5.515, -23.2, 7.0s
ID 31-53: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.756, -8.726, 0.061, 0.081 66.548,  0.549,  7.319, -27.3, 21.1s
ID 32-54: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.400, -8.514, 0.076, 0.119
ID 33-57: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.975, -8.543, 0.061, 0.068  9.376,  0.991,  0.145, -2.3, 2.6s
ID 34-59: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.975, -8.543, 0.061, 0.083  9.079,  0.992,  0.136, -2.2, 2.5s
ID 35-60: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.972, -8.542, 0.060, 0.091 10.458,  0.989,  0.181, -2.7, 2.8s
ID 36-61: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.433, -8.576, 0.089, 0.078
ID 37-63: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.547, -8.467, 0.042, 0.097
ID 38-64: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.977, -8.542, 0.063, 0.082  9.442,  0.991,  0.147, -2.3, 2.8s
ID 39-65: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.672, -7.368, 0.174, 0.067
ID 40-67: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.981, -8.517, 0.060, 0.095 10.701,  0.988,  0.189, -2.8, 2.4s
  Refinement failed; continuing search without refined metrics.
ID 41-68: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.765, -8.409, 0.055, 0.082 [refine-failed]
ID 42-69: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.746, -8.722, 0.061, 0.085 68.005,  0.529,  7.643, -27.9, 19.6s
ID 43-70: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.850, -8.721, 0.018, 0.090 11.652,  0.986,  0.224, -3.2, 18.6s
ID 44-71: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.451, -8.703, 0.093, 0.069
ID 45-72: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.678, -8.732, 0.046, 0.090
  Refinement failed; continuing search without refined metrics.
ID 46-73: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.756, -8.695, 0.005, 0.040 [refine-failed]
ID 47-74: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.754, -8.725, 0.063, 0.085 66.471,  0.550,  7.302, -27.2, 39.2s
ID 48-76: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.391, -8.022, 0.122, 0.083
ID 49-77: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.547, -8.095, 0.134, 0.063
ID 50-78: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.444, -8.791, 0.008, 0.086
ID 51-81: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.443, -8.757, 0.002, 0.080
ID 52-83: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.955, -8.496, 0.061, 0.078  9.069,  0.992,  0.136, -2.2, 3.0s
ID 53-85: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.965, -8.497, 0.062, 0.070 12.065,  0.985,  0.241, -3.4, 3.3s
ID 54-86: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.798, -8.846, 0.013, 0.060 59.440,  0.640,  5.839, -24.0, 2.0s
ID 55-87: * 36  14  146 R3            10.22 9b 9b 9b 9b ,  vol=395.7 Å³ 0.757, -8.465, 0.093, 0.087 58.763,  0.648,  5.707, -23.7, 53.2s
Metrics: Wr=12.1094, R2=0.9851, Chi2=0.2423, score=-3.4146, accepted=False, E=-8.6565, dE=0.1899

Final refinement results: Wr=12.1094, R2=0.9851, Chi2=0.2423
Best structure saved to 0510/cifs/Match_B2CNp_146.cif

[Pair 3/54] vol=395.7 Å³, spg=160, dims=   6.545    10.668: 1 WP choices.
WP #1: spg=160, count=1, dof=10, n_wps=8, wyckoff=[['9b', '9b'], ['3a', '3a', '3a'], ['3a', '3a', '3a']]

[Pair 4/54] vol=395.7 Å³, spg=166, dims=   6.545    10.668: 5 WP choices.
WP #1: spg=166, count=2, dof=4, n_wps=5, wyckoff=[['18h'], ['6c', '3a'], ['6c', '3b']]
ID 56-1: * 36   6  166 R-3m          10.22 18h 6c 3a 6c 3b ,  vol=395.7 Å³ 0.607, -7.527, 0.255, 0.039
ID 57-6: * 36   6  166 R-3m          10.22 18h 6c 3a 6c 3b ,  vol=395.7 Å³ 0.608, -7.527, 0.249, 0.055
ID 58-30: * 36   6  166 R-3m          10.22 18h 6c 3a 6c 3b ,  vol=395.7 Å³ 0.604, -7.525, 0.263, 0.146
WP #2: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['18h'], ['6c', '3a'], ['9e']]
ID 59-6: * 36   5  166 R-3m          10.22 18h 6c 3a 9e ,  vol=395.7 Å³ 0.398, -7.953, 0.158, 0.081
ID 60-9: * 36   5  166 R-3m          10.22 18h 6c 3a 9e ,  vol=395.7 Å³ 0.413, -7.910, 0.280, 0.095
ID 61-14: * 36   5  166 R-3m          10.22 18h 6c 3a 9e ,  vol=395.7 Å³ 0.404, -8.538, 0.057, 0.066
ID 62-20: * 36   5  166 R-3m          10.22 18h 6c 3a 9e ,  vol=395.7 Å³ 0.427, -7.683, 0.197, 0.085
WP #3: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['18h'], ['9e'], ['6c', '3a']]
ID 63-1: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.367, -7.515, 0.172, 0.041
ID 64-4: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.728, -8.376, 0.209, 0.084 69.124,  0.513,  7.896, -28.5, 30.4s
ID 65-6: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.367, -7.515, 0.176, 0.071
ID 66-9: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.650, -7.765, 0.013, 0.021
  Refinement failed; continuing search without refined metrics.
ID 67-14: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.912, -7.086, 0.268, 0.066 [refine-failed]
ID 68-15: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.727, -8.376, 0.205, 0.167 69.143,  0.513,  7.901, -28.5, 36.1s
ID 69-20: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.651, -7.765, 0.008, 0.072
ID 70-23: * 36   5  166 R-3m          10.22 18h 9e 6c 3a ,  vol=395.7 Å³ 0.953, -7.903, 0.212, 0.202  6.366,  0.996,  0.067, -1.1, 14.9s
WP #4: spg=166, count=5, dof=2, n_wps=4, wyckoff=[['18g'], ['6c', '3a'], ['9d']]
ID 71-3: * 36   4  166 R-3m          10.22 18g 6c 3a 9d ,  vol=395.7 Å³ 0.415, -7.283, 0.170, 0.090
ID 72-15: * 36   4  166 R-3m          10.22 18g 6c 3a 9d ,  vol=395.7 Å³ 0.415, -7.283, 0.170, 0.012
WP #5: spg=166, count=5, dof=2, n_wps=4, wyckoff=[['18g'], ['9d'], ['6c', '3a']]
ID 73-3: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.988, -9.130, 0.005, 0.061  2.942,  0.999,  0.014, 0.3, 2.8s [best-energy-ok]
ID 74-5: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.344, -7.439, 0.107, 0.099
ID 75-8: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.988, -9.130, 0.006, 0.051  2.940,  0.999,  0.014, 0.3, 2.7s [best-energy-ok]
ID 76-13: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.987, -9.128, 0.002, 0.445  3.599,  0.999,  0.021, 0.1, 2.8s
ID 77-14: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.344, -7.439, 0.109, 0.086
ID 78-15: * 36   4  166 R-3m          10.22 18g 9d 6c 3a ,  vol=395.7 Å³ 0.988, -9.130, 0.007, 0.188  2.933,  0.999,  0.014, 0.3, 2.1s [best-energy-ok]
Metrics: Wr=2.9328, R2=0.9991, Chi2=0.0142, score=0.3227, accepted=True, E=-9.1300, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=2.9328, R2=0.9991, Chi2=0.0142
Best structure saved to 0510/cifs/Match_B2CNp_166.cif
Accepted solution: spg=166, Wr=2.9328, R2=0.9991, Chi2=0.0142, score=0.3227, E=-9.1300, dE=0.0003, 
Good fit found early: spg=166, R2=0.9991, Chi2=0.0142, dE_global=0.0003. Stopping search after pair 4/54 and 5 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 24.4s
  2) Structure inference: 52m 15.7s
  Total: 1h 2m 40.1s
Best solution: spg=166, Wr=2.9328, R2=0.9991, Chi2=0.0142, score=0.3227, E=-9.1300, dE=0.0003, 
Return best result in spg=166.
Best inferred-SG score observed: 0.3227