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CaCr4S8_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCaCr4S8
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9974
Chi20.0363
Rwp/Wr4.9813
Statusaccepted
Valid Structures113
Candidates216
Total Time35m 47.8s
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Search Details

Phase 1 SGs156
Phase 2 Pairs119
Refined Structures10
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

ID 38-62: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.506, -6.219, 0.022, 0.070
ID 39-63: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.431, -6.175, 0.003, 0.088
ID 40-64: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.406, -6.156, 0.023, 0.066
ID 41-65: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.517, -6.101, 0.013, 0.093
ID 42-67: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.785, -6.253, 0.010, 0.078 65.173,  0.562,  6.215, -26.5, 3.2s [best-energy-ok]
ID 43-68: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.709, -6.260, 0.009, 0.086 71.464,  0.474,  7.473, -29.4, 6.9s
ID 44-69: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.471, -6.116, 0.003, 0.070
ID 45-71: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.456, -6.197, 0.012, 0.069
ID 46-73: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.531, -6.206, 0.008, 0.054
ID 47-74: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.407, -6.233, 0.002, 0.076
ID 48-75: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.557, -6.227, 0.003, 0.079
ID 49-76: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.507, -6.129, 0.002, 0.076
ID 50-79: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.672, -6.241, 0.014, 0.071
ID 51-80: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.494, -6.205, 0.037, 0.085
ID 52-81: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.453, -6.253, 0.002, 0.076
ID 53-82: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.688, -6.208, 0.000, 0.082
ID 54-83: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.687, -6.227, 0.011, 0.071
ID 55-84: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.523, -6.212, 0.012, 0.052
ID 56-85: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.517, -6.112, 0.010, 0.080
ID 57-87: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.469, -6.118, 0.009, 0.099
ID 58-88: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.482, -6.173, 0.004, 0.091
ID 59-89: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.431, -6.224, 0.004, 0.083
ID 60-91: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.406, -6.117, 0.014, 0.075
ID 61-95: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.484, -6.242, 0.005, 0.087
ID 62-97: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.530, -6.104, 0.019, 0.047
ID 63-98: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.749, -5.784, 0.004, 0.066
ID 64-100: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.387, -6.043, 0.004, 0.080
ID 65-101: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.659, -6.229, 0.026, 0.098
ID 66-102: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.462, -6.162, 0.001, 0.053
ID 67-103: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.427, -5.962, 0.027, 0.079
ID 68-104: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.498, -6.212, 0.000, 0.083
ID 69-105: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.653, -6.140, 0.000, 0.051
ID 70-106: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.666, -6.162, 0.001, 0.080
ID 71-107: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.411, -6.157, 0.001, 0.080
ID 72-108: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.370, -6.123, 0.002, 0.077
ID 73-109: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.516, -6.183, 0.004, 0.084
ID 74-112: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.713, -6.257, 0.011, 0.074 70.931,  0.482,  7.362, -29.1, 5.4s
  Refinement failed; continuing search without refined metrics.
ID 75-113: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.912, -6.179, 0.029, 0.088 [refine-failed]
ID 76-116: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.512, -6.099, 0.006, 0.070
ID 77-117: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.511, -6.292, 0.012, 0.059
ID 78-119: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.384, -6.166, 0.015, 0.095
ID 79-121: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.480, -6.194, 0.007, 0.082
ID 80-122: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.505, -6.115, 0.014, 0.084
ID 81-126: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.465, -6.119, 0.010, 0.089
  Refinement failed; continuing search without refined metrics.
ID 82-127: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.814, -6.259, 0.001, 0.054 [refine-failed]
ID 83-129: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.399, -6.246, 0.005, 0.083
ID 84-130: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.344, -6.094, 0.005, 0.065
ID 85-131: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.572, -6.226, 0.000, 0.074
ID 86-132: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.718, -6.250, 0.012, 0.073 70.689,  0.485,  7.312, -29.0, 11.5s
ID 87-134: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.377, -6.188, 0.000, 0.074
ID 88-137: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.430, -6.031, 0.019, 0.091
ID 89-138: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.350, -6.062, 0.026, 0.055
ID 90-139: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.517, -6.101, 0.003, 0.079
ID 91-140: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.368, -6.095, 0.010, 0.089
ID 92-142: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.479, -6.157, 0.017, 0.049
ID 93-145: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.416, -6.100, 0.004, 0.052
ID 94-147: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.449, -6.276, 0.017, 0.072
ID 95-149: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.389, -6.174, 0.012, 0.082
ID 96-150: * 26  23    5 C2             3.09 2b 4c 4c 4c 4c 4c 4c ,  vol=542.2 Å³ 0.472, -6.167, 0.016, 0.086
Metrics: Wr=65.1731, R2=0.5624, Chi2=6.2150, score=-26.4686, accepted=False, E=-6.2531, dE=0.0489

Final refinement results: Wr=65.1731, R2=0.5624, Chi2=6.2150
Best structure saved to 0510/cifs/Match_CaCr4S8_5.cif

[Pair 2/119] vol=812.3 Å³, spg=166, dims=   6.875    19.843: 2 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['3b'], ['9d', '3a'], ['18h', '6c']]
ID 97-1: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.617, -6.078, 0.026, 0.083
ID 98-4: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.595, -5.531, 0.025, 0.080
ID 99-6: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.922, -6.401, 0.009, 0.095  4.981,  0.997,  0.036, -0.5, 5.1s [best-energy-ok]
ID 100-7: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.314, -5.449, 0.019, 0.226
ID 101-9: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.313, -5.451, 0.016, 0.069
ID 102-14: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.431, -5.429, 0.033, 0.080
ID 103-15: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.591, -5.151, 0.033, 0.096
ID 104-20: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.375, -5.582, 0.021, 0.075
ID 105-21: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.371, -5.582, 0.023, 0.084
ID 106-23: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.781, -5.801, 0.019, 0.098 65.222,  0.562,  6.224, -26.5, 4.8s
ID 107-28: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.924, -6.400, 0.006, 0.309  4.994,  0.997,  0.036, -0.5, 4.7s
ID 108-30: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.618, -6.078, 0.026, 0.027
ID 109-31: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.408, -5.576, 0.013, 0.063
ID 110-37: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.520, -5.357, 0.026, 0.082
ID 111-39: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.599, -5.531, 0.026, 0.058
ID 112-41: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.438, -5.630, 0.014, 0.056
ID 113-43: * 39   5  166 R-3m           3.09 3b 9d 3a 18h 6c ,  vol=812.3 Å³ 0.313, -5.451, 0.015, 0.056
Metrics: Wr=4.9813, R2=0.9974, Chi2=0.0363, score=-0.5036, accepted=True, E=-6.4008, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.9813, R2=0.9974, Chi2=0.0363
Best structure saved to 0510/cifs/Match_CaCr4S8_166.cif
Accepted solution: spg=166, Wr=4.9813, R2=0.9974, Chi2=0.0363, score=-0.5036, E=-6.4008, dE=0.0000, 
Good fit found early: spg=166, R2=0.9974, Chi2=0.0363, dE_global=0.0000. Stopping search after pair 2/119 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 35.5s
  2) Structure inference: 28m 12.4s
  Total: 35m 47.8s
Best solution: spg=166, Wr=4.9813, R2=0.9974, Chi2=0.0363, score=-0.5036, E=-6.4008, dE=0.0000, 
Return best result in spg=166.
Best inferred-SG score observed: -0.5036