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B6Co6Fe6La_166

Solved Structure

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Energy-R2 Fit

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FormulaB6Co6Fe6La
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0225
Rwp/Wr3.9063
Statusaccepted
Valid Structures181
Candidates6
Total Time2h 10m 13.5s
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Search Details

Phase 1 SGs132
Phase 2 Pairs4
Refined Structures85
Refine Failures3
Reached maximum structure limit and Stop further generation.
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ID 104-90: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.517, -7.260, 0.116, 0.094
ID 105-91: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.329, -7.176, 0.113, 0.056
ID 106-94: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.438, -2.411, 0.066, 0.092
ID 107-100: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.580, -7.216, 0.026, 0.084
ID 108-102: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.538, -7.067, 0.148, 0.095
ID 109-111: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.754, -7.289, 0.055, 0.067 94.077,  0.077, 13.024, -40.1, 4.1s
ID 110-113: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.454, -6.448, 0.062, 0.092
ID 111-116: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.433, -7.037, 0.128, 0.097
ID 112-127: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.813, -7.305, 0.031, 0.159 88.630,  0.181, 11.559, -37.5, 2.5s [best-energy-ok]
ID 113-136: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.621, -7.126, 0.109, 0.268
ID 114-139: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.671, -7.219, 0.058, 0.088
ID 115-141: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.678, -7.298, 0.060, 0.083
ID 116-148: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.634, -7.148, 0.092, 0.087
ID 117-157: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.714, -7.291, 0.041, 0.085 92.211,  0.114, 12.512, -39.2, 13.0s
ID 118-159: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.691, -7.334, 0.111, 0.089
ID 119-162: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.782, -7.365, 0.028, 0.076 93.041,  0.098, 12.739, -39.6, 12.6s
ID 120-172: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.755, -7.144, 0.105, 0.064 93.344,  0.092, 12.822, -39.8, 13.9s
ID 121-174: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.798, -7.227, 0.066, 0.078 91.095,  0.135, 12.211, -38.7, 8.6s
ID 122-185: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.782, -7.191, 0.044, 0.094 91.693,  0.124, 12.372, -39.0, 1.5s
ID 123-190: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.743, -7.363, 0.034, 0.072 92.110,  0.116, 12.485, -39.2, 4.0s
ID 124-198: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.781, -7.366, 0.025, 0.090 93.232,  0.094, 12.791, -39.7, 11.4s
ID 125-212: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.557, -7.087, 0.127, 0.048
ID 126-218: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.350, -2.992, 0.007, 0.474
ID 127-221: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.761, -7.113, 0.070, 0.071 90.141,  0.153, 11.957, -38.2, 15.2s
ID 128-222: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.777, -7.225, 0.045, 0.071 89.904,  0.157, 11.894, -38.1, 4.0s
ID 129-227: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.512, -7.342, 0.088, 0.083
ID 130-229: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.725, -7.159, 0.095, 0.063 96.810,  0.023, 13.792, -41.4, 1.8s
ID 131-233: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.520, -7.251, 0.039, 0.069
ID 132-236: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.647, -7.308, 0.030, 0.077
ID 133-238: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.507, -7.275, 0.065, 0.055
ID 134-254: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.779, -7.316, 0.055, 0.061 90.814,  0.140, 12.136, -38.5, 7.1s
ID 135-255: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.883, -7.268, 0.017, 0.070 85.958,  0.230, 10.873, -36.2, 3.6s
ID 136-256: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.531, -7.267, 0.034, 0.081
ID 137-257: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.572, -7.210, 0.111, 0.060
ID 138-260: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.533, -7.234, 0.116, 0.084
ID 139-262: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.669, -7.293, 0.052, 0.083
ID 140-266: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.496, -7.157, 0.140, 0.325
ID 141-269: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.681, -7.302, 0.067, 0.084
ID 142-272: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.716, -6.992, 0.090, 0.074 90.832,  0.140, 12.141, -38.6, 26.1s
ID 143-275: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.549, -7.197, 0.051, 0.072
ID 144-279: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.695, -7.290, 0.040, 0.065
ID 145-280: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.486, -7.187, 0.055, 0.062
ID 146-290: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.740, -7.182, 0.097, 0.084 91.384,  0.129, 12.289, -38.8, 14.9s
ID 147-292: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.792, -7.103, 0.068, 0.062 77.952,  0.367,  8.942, -32.4, 16.9s
ID 148-293: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.342, -6.622, 0.171, 0.084
ID 149-296: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.828, -7.268, 0.036, 0.093 88.108,  0.191, 11.424, -37.2, 3.2s
ID 150-311: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.643, -7.185, 0.043, 0.088
ID 151-320: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.590, -6.422, 0.011, 0.092
ID 152-325: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.752, -7.233, 0.074, 0.087 92.823,  0.102, 12.679, -39.5, 4.9s
ID 153-328: * 38  19   12 C2/m           7.57 8j 4i 8j 4i 8j 4i 2a ,  vol=391.3 Å³ 0.404, -7.031, 0.122, 0.098
Metrics: Wr=88.6303, R2=0.1812, Chi2=11.5595, score=-37.4923, accepted=False, E=-7.3053, dE=0.0956

Final refinement results: Wr=88.6303, R2=0.1812, Chi2=11.5595
Best structure saved to 0510/cifs/Match_B6Co6Fe6La_12.cif

[Pair 3/4] vol=587.1 Å³, spg=166, dims=   9.515     7.489: 3 WP choices.
WP #1: spg=166, count=3, dof=5, n_wps=4, wyckoff=[['18h'], ['18h'], ['18g'], ['3a']]
ID 154-7: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.569, 0.014, 0.228  3.981,  0.998,  0.023, -0.1, 2.6s [best-energy-ok]
ID 155-10: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.648, -7.104, 0.212, 0.046
ID 156-14: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.800, -6.946, 0.135, 0.098 85.731,  0.234, 10.816, -36.1, 2.8s
ID 157-15: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.411, -6.620, 0.204, 0.098
ID 158-17: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.574, 0.002, 0.069  3.955,  0.998,  0.023, -0.1, 5.4s [best-energy-ok]
ID 159-20: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.988, -7.574, 0.003, 0.078  3.956,  0.998,  0.023, -0.1, 2.8s
ID 160-22: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.762, -7.312, 0.106, 0.091 81.827,  0.302,  9.853, -34.2, 6.8s
ID 161-30: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.761, -7.312, 0.103, 0.090 81.366,  0.310,  9.742, -34.0, 7.4s
ID 162-31: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.988, -7.554, 0.023, 0.436  3.906,  0.998,  0.022, -0.1, 2.6s [best-energy-ok]
ID 163-32: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.648, -7.104, 0.211, 0.060
ID 164-35: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.763, -7.312, 0.109, 0.100 81.769,  0.303,  9.839, -34.2, 6.7s
ID 165-47: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.411, -6.620, 0.209, 0.201
ID 166-49: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.649, -7.104, 0.214, 0.183
ID 167-52: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.988, -7.574, 0.004, 0.096  3.953,  0.998,  0.023, -0.1, 2.5s
ID 168-55: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.573, 0.010, 0.180  3.955,  0.998,  0.023, -0.1, 2.7s
ID 169-63: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.574, 0.005, 0.126  3.962,  0.998,  0.023, -0.1, 2.6s
ID 170-74: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.985, -7.534, 0.030, 0.493  4.065,  0.998,  0.024, -0.1, 3.4s
ID 171-75: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.847, -6.931, 0.178, 0.040 81.517,  0.307,  9.779, -34.1, 2.1s
ID 172-79: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.574, 0.005, 0.067  3.960,  0.998,  0.023, -0.1, 2.7s
ID 173-85: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.757, -7.312, 0.108, 0.071 81.665,  0.305,  9.814, -34.2, 9.7s
ID 174-94: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.759, -7.312, 0.107, 0.093 81.392,  0.309,  9.748, -34.0, 7.6s
ID 175-97: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.762, -7.312, 0.107, 0.098 81.773,  0.303,  9.840, -34.2, 14.2s
ID 176-99: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.989, -7.574, 0.007, 0.097  3.956,  0.998,  0.023, -0.1, 2.7s
ID 177-102: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.447, -6.448, 0.176, 0.083
ID 178-107: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.652, -7.104, 0.207, 0.082
ID 179-110: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.988, -7.562, 0.018, 0.351  3.939,  0.998,  0.023, -0.1, 2.6s
ID 180-113: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.411, -6.620, 0.207, 0.042
ID 181-119: * 57   7  166 R-3m           7.57 18h 18h 18g 3a ,  vol=587.1 Å³ 0.789, -7.226, 0.146, 0.079 83.783,  0.268, 10.330, -35.2, 3.0s
Metrics: Wr=3.9063, R2=0.9984, Chi2=0.0225, score=-0.0694, accepted=True, E=-7.5537, dE=0.0205
Early stop: excellent solution found.

Final refinement results: Wr=3.9063, R2=0.9984, Chi2=0.0225
Best structure saved to 0510/cifs/Match_B6Co6Fe6La_166.cif
Accepted solution: spg=166, Wr=3.9063, R2=0.9984, Chi2=0.0225, score=-0.0694, E=-7.5537, dE=0.0205, 
Good fit found early: spg=166, R2=0.9984, Chi2=0.0225, dE_global=0.0205. Stopping search after pair 3/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 10.3s
  2) Structure inference: 1h 59m 03.1s
  Total: 2h 10m 13.5s
Best solution: spg=166, Wr=3.9063, R2=0.9984, Chi2=0.0225, score=-0.0694, E=-7.5537, dE=0.0205, 
Return best result in spg=166.
Best inferred-SG score observed: -0.0694