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C5Ca4Ni3_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaC5Ca4Ni3
Crystal Systemmonoclinic
Input SG12
Solved SG8
R20.6163
Chi29.2923
Rwp/Wr56.6664
Statusbest_result
Valid Structures438
Candidates10
Total Time8h 53m 50.5s
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Search Details

Phase 1 SGs5
Phase 2 Pairs6
Refined Structures261
Refine Failures82
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 366-255: * 24  28    8 Cm             3.48 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.788, -5.662, 0.017, 0.086 [refine-failed]
ID 367-258: * 24  28    8 Cm             3.48 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.924, -5.700, 0.005, 0.083 58.832,  0.586, 10.016, -24.7, 16.4s
  Refinement failed; continuing search without refined metrics.
ID 368-259: * 24  28    8 Cm             3.48 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.859, -4.289, 0.041, 0.215 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 369-260: * 24  28    8 Cm             3.48 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.774, -5.884, 0.016, 0.077 [refine-failed]
ID 370-263: * 24  28    8 Cm             3.48 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.886, -5.580, 0.008, 0.091 67.245,  0.460, 13.085, -28.8, 15.9s
Metrics: Wr=56.6664, R2=0.6163, Chi2=9.2923, score=-23.6006, accepted=False, E=-5.9461, dE=0.0754

Final refinement results: Wr=56.6664, R2=0.6163, Chi2=9.2923
Best structure saved to 0518/cifs/Match_C5Ca4Ni3_8.cif
WP #2: spg=8, count=1, dof=21, n_wps=9, wyckoff=[['4b', '4b', '2a'], ['4b', '2a', '2a'], ['2a', '2a', '2a']]
ID 371-7: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.657, -3.817, 0.077, 0.186
ID 372-13: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.815, -4.769, 0.096, 0.086 77.236,  0.287, 17.263, -33.9, 4.2s
ID 373-21: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.796, -4.599, 0.090, 0.134 83.177,  0.173, 20.021, -37.0, 34.3s
ID 374-23: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.815, -4.834, 0.085, 0.094 84.623,  0.144, 20.723, -37.8, 8.5s
ID 375-25: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.775, -4.924, 0.054, 0.090
ID 376-29: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.762, -4.916, 0.072, 0.134
ID 377-32: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.882, -4.612, 0.084, 0.200 71.924,  0.382, 14.970, -31.2, 15.7s
ID 378-35: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.769, -4.799, 0.098, 0.180
ID 379-39: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.815, -4.799, 0.122, 0.070 74.583,  0.335, 16.097, -32.5, 24.2s
ID 380-42: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.798, -4.754, 0.066, 0.179 80.923,  0.218, 18.950, -35.8, 40.4s
ID 381-45: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.767, -4.712, 0.101, 0.082
ID 382-48: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.806, -4.926, 0.089, 0.068 81.174,  0.213, 19.068, -36.0, 5.1s
ID 383-51: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.833, -4.794, 0.098, 0.073 81.111,  0.214, 19.038, -35.9, 6.1s
ID 384-55: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.863, -4.819, 0.087, 0.216 73.101,  0.361, 15.464, -31.8, 7.4s
  Refinement failed; continuing search without refined metrics.
ID 385-74: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.812, -4.676, 0.079, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 386-75: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.792, -4.505, 0.110, 0.096 [refine-failed]
ID 387-83: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.785, -4.886, 0.106, 0.098 84.037,  0.156, 20.437, -37.5, 42.6s
  Refinement failed; continuing search without refined metrics.
ID 388-85: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.873, -4.910, 0.087, 0.094 [refine-failed]
ID 389-88: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.774, -4.774, 0.100, 0.288
ID 390-91: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.826, -4.714, 0.088, 0.081 80.760,  0.221, 18.874, -35.7, 39.8s
ID 391-105: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.770, -4.712, 0.102, 0.183
ID 392-110: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.766, -5.045, 0.058, 0.096
ID 393-116: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.808, -4.795, 0.085, 0.086 80.504,  0.226, 18.755, -35.6, 3.8s
  Refinement failed; continuing search without refined metrics.
ID 394-117: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.909, -4.957, 0.086, 0.081 [refine-failed]
ID 395-125: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.792, -4.932, 0.066, 0.247 80.819,  0.220, 18.902, -35.8, 33.2s
ID 396-129: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.895, -4.796, 0.087, 0.428 63.857,  0.513, 11.800, -27.1, 43.9s
ID 397-132: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.912, -4.706, 0.090, 0.133 65.162,  0.493, 12.287, -27.8, 4.4s
ID 398-139: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.833, -4.869, 0.071, 0.313 71.704,  0.386, 14.878, -31.1, 31.5s
ID 399-143: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.811, -4.933, 0.090, 0.287 80.639,  0.223, 18.817, -35.7, 18.7s
  Refinement failed; continuing search without refined metrics.
ID 400-145: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.829, -4.561, 0.132, 0.082 [refine-failed]
ID 401-155: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.895, -4.976, 0.095, 0.073 70.725,  0.402, 14.475, -30.6, 19.1s
ID 402-158: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.664, -4.561, 0.124, 0.087
ID 403-159: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.917, -4.922, 0.120, 0.097 60.530,  0.562, 10.602, -25.5, 7.0s
ID 404-165: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.866, -4.571, 0.083, 0.398 70.605,  0.404, 14.426, -30.5, 33.1s
ID 405-175: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.798, -4.576, 0.105, 0.068 83.595,  0.165, 20.222, -37.2, 22.1s
ID 406-177: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.799, -4.823, 0.083, 0.134 77.938,  0.274, 17.578, -34.3, 24.4s
ID 407-187: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.785, -4.842, 0.089, 0.089 82.011,  0.196, 19.463, -36.4, 8.5s
ID 408-191: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.768, -4.753, 0.121, 0.291
ID 409-206: * 24  25    8 Cm             3.48 4b 4b 2a 4b 2a 2a 2a 2a 2a ,  vol=378.0 Å³ 0.803, -4.714, 0.073, 0.293 83.747,  0.162, 20.296, -37.3, 6.0s

[Pair 6/6] vol=756.3 Å³, spg=12, dims=  11.133     3.768    19.577    67.050: 3 WP choices.
WP #1: spg=12, count=1, dof=19, n_wps=12, wyckoff=[['8j', '4i', '4h', '4g'], ['4i', '4i', '4i', '2c', '2b'], ['4i', '4i', '4i']]
WP #2: spg=12, count=1, dof=19, n_wps=10, wyckoff=[['8j', '4i', '4i', '4i'], ['4i', '4i', '4g', '4e'], ['8j', '4i']]
ID 410-16: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.784, -4.391, 0.157, 0.259 89.258,  0.048, 23.055, -40.2, 23.5s
ID 411-18: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.704, -4.421, 0.147, 0.204
ID 412-27: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.543, -3.459, 0.174, 0.360
ID 413-30: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.808, -4.398, 0.178, 0.152 86.605,  0.104, 21.705, -38.8, 23.2s
ID 414-37: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.675, -4.429, 0.135, 0.233
ID 415-39: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.782, -4.462, 0.156, 0.447 87.978,  0.075, 22.398, -39.6, 53.4s
ID 416-40: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.790, -4.449, 0.141, 0.073 87.467,  0.086, 22.139, -39.3, 13.0s
  Refinement failed; continuing search without refined metrics.
ID 417-52: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.798, -4.417, 0.173, 0.117 [refine-failed]
ID 418-65: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.806, -4.344, 0.192, 0.085 88.477,  0.065, 22.653, -39.8, 22.8s
ID 419-75: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.766, -4.359, 0.160, 0.204
ID 420-79: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.716, -4.377, 0.159, 0.265
ID 421-97: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.716, -4.354, 0.158, 0.199
ID 422-106: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.523, -4.314, 0.160, 0.109
ID 423-111: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.666, -3.121, 0.164, 0.133
ID 424-123: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.846, -4.456, 0.178, 0.140 87.693,  0.081, 22.253, -39.4, 8.8s
ID 425-145: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.477, -3.787, 0.063, 0.239
ID 426-147: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.683, -4.288, 0.151, 0.090
ID 427-153: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.737, -4.371, 0.158, 0.095
ID 428-154: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.746, -4.501, 0.148, 0.149
  Refinement failed; continuing search without refined metrics.
ID 429-159: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.834, -4.535, 0.202, 0.269 [refine-failed]
ID 430-161: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.667, -3.578, 0.095, 0.292
ID 431-165: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.776, -4.545, 0.140, 0.078
ID 432-185: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.507, -4.247, 0.156, 0.085
ID 433-202: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.728, -4.557, 0.178, 0.454
ID 434-217: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.696, -4.063, 0.177, 0.080
ID 435-219: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.746, -4.363, 0.143, 0.123
ID 436-222: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.771, -4.223, 0.147, 0.089
ID 437-231: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.707, -4.492, 0.141, 0.382
ID 438-238: * 48  23   12 C2/m           3.48 8j 4i 4i 4i 4i 4i 4g 4e 8j 4i ,  vol=756.3 Å³ 0.648, -4.470, 0.135, 0.190
WP #3: spg=12, count=1, dof=18, n_wps=10, wyckoff=[['8j', '4i', '4i', '4i'], ['4i', '4i', '4f', '4e'], ['8j', '4i']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 57.9s
  2) Structure inference: 8h 40m 52.6s
  Total: 8h 53m 50.5s
No acceptance; return best result in spg=8
Best inferred-SG score observed: -23.6006