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C2Ca_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaC2Ca
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9949
Chi20.0548
Rwp/Wr5.8274
Statusaccepted
Valid Structures197
Candidates636
Total Time1h 46m 53.6s
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Search Details

Phase 1 SGs47
Phase 2 Pairs241
Refined Structures70
Refine Failures8
Reached maximum structure limit and Stop further generation.
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ID 126-10: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.307, -5.098, 0.080, 0.046
ID 127-11: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.586, -5.271, 0.040, 0.308
ID 128-12: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.575, -5.277, 0.039, 0.153
ID 129-13: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.429, -3.684, 0.003, 0.057
ID 130-14: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.331, -3.678, 0.003, 0.136
ID 131-15: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.423, -3.683, 0.004, 0.094
ID 132-16: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.641, -5.254, 0.039, 0.205
ID 133-17: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.307, -5.098, 0.080, 0.050
ID 134-18: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.434, -3.683, 0.000, 0.124
ID 135-19: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.555, -5.285, 0.036, 0.061
ID 136-21: *  6   8    5 C2             1.08 4c 2b ,  vol=197.1 Å³ 0.429, -3.684, 0.003, 0.058

[Pair 3/241] vol=197.0 Å³, spg=12, dims=   7.169     3.843     7.473    73.150: 9 WP choices.
WP #1: spg=12, count=3, dof=8, n_wps=5, wyckoff=[['4i', '4i', '4i'], ['4i', '2a']]
ID 137-1: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.652, -6.218, 0.273, 0.037
ID 138-2: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.693, -5.497, 0.237, 0.136
ID 139-7: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.652, -6.217, 0.274, 0.152
ID 140-8: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.889, -5.914, 0.211, 0.079 55.592,  0.532,  4.991, -22.4, 4.7s
ID 141-9: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.549, -6.261, 0.137, 0.086
ID 142-11: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.809, -5.985, 0.212, 0.092 72.049,  0.213,  8.383, -30.2, 2.8s
ID 143-12: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.632, -6.016, 0.105, 0.151
ID 144-15: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.547, -6.261, 0.137, 0.077
ID 145-16: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.548, -6.261, 0.138, 0.202
ID 146-17: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.578, -6.178, 0.209, 0.090
ID 147-19: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.751, -5.442, 0.234, 0.069
ID 148-23: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.838, -6.426, 0.197, 0.487 51.391,  0.600,  4.265, -20.5, 4.9s [best-energy-ok]
ID 149-24: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.844, -5.862, 0.262, 0.059 66.950,  0.321,  7.239, -27.7, 4.3s
ID 150-25: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.663, -5.775, 0.233, 0.077
ID 151-26: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.616, -6.100, 0.253, 0.201
ID 152-30: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.829, -6.334, 0.249, 0.090 50.537,  0.613,  4.125, -20.1, 7.8s
ID 153-31: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.774, -6.313, 0.238, 0.075 75.667,  0.132,  9.246, -31.9, 3.1s
ID 154-34: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.846, -5.997, 0.224, 0.076 62.773,  0.403,  6.364, -25.8, 2.9s
ID 155-35: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.873, -6.218, 0.237, 0.090 57.393,  0.501,  5.320, -23.3, 2.3s
ID 156-38: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.845, -5.997, 0.223, 0.086 61.590,  0.425,  6.126, -25.2, 3.5s
ID 157-39: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.805, -5.999, 0.234, 0.347 54.366,  0.552,  4.773, -21.9, 7.8s
ID 158-45: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.494, -6.128, 0.266, 0.077
ID 159-47: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.584, -6.099, 0.216, 0.082
ID 160-53: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.917, -5.763, 0.279, 0.088 15.746,  0.962,  0.400, -4.9, 8.4s
ID 161-54: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.498, -5.947, 0.203, 0.087
  Refinement failed; continuing search without refined metrics.
ID 162-56: * 18  12   12 C2/m           3.24 4i 4i 4i 4i 2a ,  vol=197.0 Å³ 0.769, -6.371, 0.218, 0.066 [refine-failed]
Metrics: Wr=51.3914, R2=0.5998, Chi2=4.2651, score=-20.5099, accepted=False, E=-6.4262, dE=0.0264

Final refinement results: Wr=51.3914, R2=0.5998, Chi2=4.2651
Best structure saved to 0518/cifs/Match_C2Ca_12.cif
WP #2: spg=12, count=90, dof=6, n_wps=3, wyckoff=[['4i', '4i'], ['4i']]
ID 163-1: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.863, -6.146, 0.035, 0.100 50.951,  0.607,  4.192, -20.3, 12.5s
ID 164-2: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.825, -5.853, 0.030, 0.098 57.002,  0.508,  5.247, -23.1, 20.6s
ID 165-3: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.807, -6.784, 0.024, 0.041 55.031,  0.541,  4.891, -22.2, 10.4s [best-energy-ok]
ID 166-5: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.920, -6.796, 0.003, 0.036  5.827,  0.995,  0.055, -0.8, 3.9s [best-energy-ok]
ID 167-6: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.854, -5.860, 0.023, 0.091 59.958,  0.455,  5.806, -24.5, 30.5s
ID 168-7: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.808, -6.784, 0.025, 0.079 56.017,  0.525,  5.067, -22.6, 7.2s
  Refinement failed; continuing search without refined metrics.
ID 169-8: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.890, -6.220, 0.052, 0.093 [refine-failed]
ID 170-9: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.819, -5.854, 0.032, 0.090 58.846,  0.475,  5.592, -23.9, 30.3s
ID 171-10: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.804, -6.783, 0.024, 0.080 59.197,  0.469,  5.659, -24.1, 12.7s
ID 172-11: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.609, -6.668, 0.039, 0.162
ID 173-12: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.466, -6.685, 0.005, 0.169
ID 174-13: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.686, -5.994, 0.041, 0.069
  Refinement failed; continuing search without refined metrics.
ID 175-14: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.845, -6.614, 0.050, 0.083 [refine-failed]
ID 176-15: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.585, -6.632, 0.043, 0.096
ID 177-16: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.869, -6.136, 0.040, 0.169 15.354,  0.964,  0.381, -4.8, 36.3s
ID 178-17: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.589, -6.635, 0.041, 0.073
ID 179-18: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.572, -6.135, 0.063, 0.126
  Refinement failed; continuing search without refined metrics.
ID 180-21: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.841, -6.617, 0.051, 0.097 [refine-failed]
ID 181-23: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.645, -5.971, 0.051, 0.175
ID 182-25: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.553, -6.636, 0.043, 0.095
ID 183-26: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.723, -5.171, 0.083, 0.098
ID 184-27: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.851, -5.861, 0.025, 0.070 58.815,  0.476,  5.586, -23.9, 53.6s
ID 185-28: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.614, -6.264, 0.019, 0.063
ID 186-29: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.844, -6.622, 0.000, 0.068 58.297,  0.485,  5.488, -23.7, 24.5s
ID 187-30: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.703, -6.612, 0.047, 0.198 72.005,  0.214,  8.373, -30.2, 26.8s
ID 188-31: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.666, -6.674, 0.033, 0.134
ID 189-33: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.808, -6.778, 0.024, 0.154 60.745,  0.441,  5.959, -24.8, 19.0s
ID 190-34: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.801, -6.783, 0.024, 0.135 58.753,  0.477,  5.575, -23.9, 5.5s
  Refinement failed; continuing search without refined metrics.
ID 191-35: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.837, -5.861, 0.030, 0.381 [refine-failed]
ID 192-36: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.856, -5.859, 0.023, 0.096 59.924,  0.456,  5.799, -24.4, 46.5s
ID 193-38: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.671, -6.676, 0.036, 0.425
ID 194-39: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.680, -5.994, 0.042, 0.081
ID 195-40: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.585, -6.632, 0.043, 0.096
ID 196-41: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ 0.699, -6.630, 0.045, 0.155
ID 197-43: * 12  10   12 C2/m           2.16 4i 4i 4i ,  vol=197.0 Å³ nan, -1.312, 0.000, 0.000
Metrics: Wr=5.8274, R2=0.9949, Chi2=0.0548, score=-0.8496, accepted=True, E=-6.7957, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=5.8274, R2=0.9949, Chi2=0.0548
Best structure saved to 0518/cifs/Match_C2Ca_12.cif
Accepted solution: spg=12, Wr=5.8274, R2=0.9949, Chi2=0.0548, score=-0.8496, E=-6.7957, dE=0.0000, 
Good fit found early: spg=12, R2=0.9949, Chi2=0.0548, dE_global=0.0000. Stopping search after pair 3/241 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 09.6s
  2) Structure inference: 1h 34m 44.0s
  Total: 1h 46m 53.6s
Best solution: spg=12, Wr=5.8274, R2=0.9949, Chi2=0.0548, score=-0.8496, E=-6.7957, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.8496