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Ca2Cu_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa2Cu
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.998
Chi20.0336
Rwp/Wr4.3376
Statusaccepted
Valid Structures361
Candidates187
Total Time1h 47m 35.1s
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Search Details

Phase 1 SGs41
Phase 2 Pairs120
Refined Structures200
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview

ID 281-47: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.823, -2.119, 0.026, 0.099 68.331,  0.495,  8.335, -28.3, 6.9s
ID 282-48: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.809, -2.122, 0.026, 0.070 70.575,  0.461,  8.891, -29.3, 15.5s
ID 283-51: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.809, -2.148, 0.031, 0.083 67.532,  0.507,  8.141, -27.9, 7.6s
ID 284-53: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.846, -1.824, 0.054, 0.070 67.217,  0.511,  8.065, -27.7, 21.0s
ID 285-55: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.826, -1.660, 0.073, 0.089 64.754,  0.546,  7.485, -26.6, 2.4s
ID 286-57: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.816, -2.119, 0.026, 0.084 68.697,  0.490,  8.424, -28.4, 12.9s
ID 287-59: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.811, -2.122, 0.026, 0.092 67.971,  0.500,  8.247, -28.1, 12.7s
ID 288-60: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.819, -2.149, 0.030, 0.096 68.375,  0.494,  8.345, -28.3, 15.6s
ID 289-62: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.729, -1.609, 0.075, 0.089
ID 290-63: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.851, -1.823, 0.054, 0.087 67.881,  0.502,  8.225, -28.0, 6.4s
ID 291-64: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.852, -1.679, 0.072, 0.087 61.068,  0.597,  6.657, -24.9, 2.2s
ID 292-66: * 12  12   28 Pma2           2.63 2c 2c 2b 2a 2c 2b ,  vol=363.2 Å³ 0.805, -2.136, 0.032, 0.220 73.340,  0.418,  9.601, -30.6, 7.2s

[Pair 10/120] vol=363.2 Å³, spg=19, dims=  14.505     4.150     6.034: 1 WP choices.
WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a', '4a'], ['4a']]
ID 293-1: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.737, -2.681, 0.001, 0.100 78.886,  0.327, 11.108, -33.3, 6.9s [best-energy-ok]
ID 294-2: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.755, -2.682, 0.002, 0.079 79.922,  0.309, 11.402, -33.8, 11.3s
ID 295-3: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.964, -2.816, 0.002, 0.072  4.602,  0.998,  0.038, -0.4, 19.9s [best-energy-ok]
ID 296-4: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.717, -2.687, 0.012, 0.079 84.641,  0.225, 12.788, -36.1, 14.4s
ID 297-5: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.733, -2.715, 0.005, 0.083 85.740,  0.205, 13.122, -36.6, 2.6s
ID 298-6: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.694, -2.674, 0.001, 0.066
ID 299-7: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.962, -2.816, 0.002, 0.090  4.589,  0.998,  0.038, -0.3, 10.2s [best-energy-ok]
ID 300-8: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.697, -2.645, 0.002, 0.075
ID 301-9: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.713, -2.690, 0.012, 0.074 83.984,  0.237, 12.590, -35.8, 16.5s
ID 302-10: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.796, -2.592, 0.018, 0.110 67.285,  0.510,  8.081, -27.8, 3.8s
ID 303-11: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.728, -2.390, 0.012, 0.079 75.414,  0.385, 10.152, -31.6, 6.6s
ID 304-12: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.798, -2.592, 0.018, 0.071 67.079,  0.513,  8.032, -27.7, 3.8s
ID 305-13: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.966, -2.817, 0.003, 0.054  4.796,  0.998,  0.041, -0.4, 4.6s
ID 306-14: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.678, -2.713, 0.004, 0.100
ID 307-15: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.475, -2.140, 0.032, 0.071
ID 308-17: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.659, -2.649, 0.007, 0.075
ID 309-18: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.634, -2.565, 0.006, 0.085
ID 310-19: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.702, -2.709, 0.004, 0.078 88.479,  0.153, 13.974, -38.0, 41.1s
ID 311-20: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.976, -2.823, 0.002, 0.087  4.339,  0.998,  0.034, -0.2, 5.1s [best-energy-ok]
ID 312-21: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.675, -2.644, 0.003, 0.069
ID 313-22: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.834, -2.692, 0.011, 0.079 66.655,  0.519,  7.931, -27.5, 2.9s
ID 314-23: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.738, -2.651, 0.009, 0.079 71.686,  0.444,  9.173, -29.8, 9.3s
ID 315-24: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.707, -2.684, 0.012, 0.039 68.680,  0.490,  8.420, -28.4, 5.1s
ID 316-25: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.736, -2.654, 0.002, 0.074 66.879,  0.516,  7.984, -27.6, 7.3s
ID 317-26: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.739, -2.717, 0.005, 0.066 84.090,  0.235, 12.622, -35.8, 2.8s
ID 318-28: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.745, -2.717, 0.005, 0.081 77.529,  0.350, 10.729, -32.6, 7.9s
ID 319-29: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.978, -2.821, 0.002, 0.087  4.494,  0.998,  0.036, -0.3, 4.3s
ID 320-30: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.838, -2.797, 0.005, 0.081 67.008,  0.514,  8.015, -27.6, 3.5s
ID 321-31: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.761, -2.697, 0.009, 0.072 73.988,  0.408,  9.772, -30.9, 5.1s
ID 322-32: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.728, -2.637, 0.003, 0.076 63.901,  0.558,  7.289, -26.2, 8.1s
ID 323-33: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.867, -2.672, 0.005, 0.084 57.027,  0.648,  5.805, -23.0, 3.9s
ID 324-34: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.577, -2.634, 0.002, 0.058
  Refinement failed; continuing search without refined metrics.
ID 325-35: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.735, -2.701, 0.003, 0.080 [refine-failed]
ID 326-36: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.743, -2.714, 0.006, 0.095 81.456,  0.282, 11.844, -34.5, 12.6s
ID 327-37: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.693, -2.668, 0.003, 0.074
ID 328-38: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.750, -2.682, 0.002, 0.075 79.071,  0.324, 11.160, -33.4, 10.0s
ID 329-39: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.486, -2.133, 0.032, 0.093
ID 330-40: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.645, -2.605, 0.007, 0.075
ID 331-41: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.742, -2.658, 0.010, 0.087 80.688,  0.296, 11.622, -34.2, 7.9s
ID 332-42: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.744, -2.681, 0.002, 0.082 77.307,  0.354, 10.668, -32.5, 8.5s
ID 333-43: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.678, -2.670, 0.003, 0.063
ID 334-44: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.978, -2.822, 0.002, 0.068  4.493,  0.998,  0.036, -0.3, 4.5s
ID 335-45: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.977, -2.822, 0.002, 0.095  4.534,  0.998,  0.037, -0.3, 4.8s
ID 336-46: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.798, -2.591, 0.018, 0.084 67.440,  0.508,  8.119, -27.8, 3.7s
ID 337-47: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.924, -2.808, 0.004, 0.066 53.245,  0.693,  5.061, -21.3, 3.5s
ID 338-48: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.755, -2.680, 0.002, 0.069 78.756,  0.329, 11.072, -33.2, 8.6s
ID 339-49: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.752, -2.657, 0.002, 0.082 76.632,  0.365, 10.483, -32.2, 18.9s
ID 340-50: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.700, -2.709, 0.004, 0.082 88.988,  0.143, 14.135, -38.2, 42.3s
ID 341-51: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.756, -2.699, 0.009, 0.095 74.043,  0.407,  9.786, -31.0, 6.0s
ID 342-52: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.977, -2.819, 0.001, 0.089  4.338,  0.998,  0.034, -0.2, 4.0s [best-energy-ok]
ID 343-53: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.696, -2.520, 0.018, 0.066
ID 344-55: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.730, -2.685, 0.013, 0.094 84.149,  0.234, 12.640, -35.8, 7.3s
ID 345-56: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.771, -2.670, 0.009, 0.051 84.446,  0.229, 12.729, -36.0, 3.0s
ID 346-57: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.754, -2.682, 0.002, 0.079 77.561,  0.349, 10.738, -32.6, 4.8s
ID 347-58: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.754, -2.682, 0.001, 0.062 76.785,  0.362, 10.524, -32.3, 7.2s
ID 348-59: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.979, -2.821, 0.001, 0.091  4.338,  0.998,  0.034, -0.2, 4.9s
ID 349-60: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.747, -2.718, 0.005, 0.065 75.306,  0.387, 10.123, -31.6, 7.2s
ID 350-61: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.916, -2.807, 0.004, 0.041 54.763,  0.676,  5.353, -22.0, 2.2s
ID 351-62: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.696, -2.711, 0.004, 0.058
ID 352-63: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.921, -2.808, 0.004, 0.065 54.209,  0.682,  5.245, -21.7, 2.4s
ID 353-64: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.976, -2.822, 0.002, 0.076  4.498,  0.998,  0.036, -0.3, 4.3s
ID 354-65: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.755, -2.681, 0.002, 0.067 79.877,  0.310, 11.389, -33.8, 8.8s
ID 355-66: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.745, -2.718, 0.005, 0.069 83.572,  0.245, 12.467, -35.6, 3.7s
ID 356-67: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.680, -2.660, 0.009, 0.077
ID 357-68: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.710, -2.710, 0.004, 0.072 89.290,  0.138, 14.232, -38.4, 42.3s
ID 358-69: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.974, -2.822, 0.003, 0.054  4.534,  0.998,  0.037, -0.3, 4.6s
ID 359-70: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.979, -2.822, 0.001, 0.058  4.344,  0.998,  0.034, -0.2, 5.0s
ID 360-71: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.683, -2.713, 0.005, 0.093
ID 361-72: * 12  12   19 P212121        2.63 4a 4a 4a ,  vol=363.2 Å³ 0.839, -2.681, 0.011, 0.080 63.175,  0.568,  7.124, -25.8, 3.0s
Metrics: Wr=4.3376, R2=0.9980, Chi2=0.0336, score=-0.2448, accepted=True, E=-2.8195, dE=0.0031
Early stop: excellent solution found.

Final refinement results: Wr=4.3376, R2=0.9980, Chi2=0.0336
Best structure saved to 0510/cifs/Match_Ca2Cu_19.cif
Accepted solution: spg=19, Wr=4.3376, R2=0.9980, Chi2=0.0336, score=-0.2448, E=-2.8195, dE=0.0031, 
Good fit found early: spg=19, R2=0.9980, Chi2=0.0336, dE_global=0.0031. Stopping search after pair 10/120 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 54.1s
  2) Structure inference: 1h 37m 41.0s
  Total: 1h 47m 35.1s
Best solution: spg=19, Wr=4.3376, R2=0.9980, Chi2=0.0336, score=-0.2448, E=-2.8195, dE=0.0031, 
Return best result in spg=19.
Best inferred-SG score observed: -0.2448