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CaCuN_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCaCuN
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9978
Chi20.0376
Rwp/Wr4.3708
Statusaccepted
Valid Structures881
Candidates26
Total Time7h 5m 35.2s
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Search Details

Phase 1 SGs3
Phase 2 Pairs3
Refined Structures274
Refine Failures46
Reached maximum structure limit and Stop further generation.
Log Preview

ID 806-275: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.831, -4.817, 0.036, 0.084 [refine-failed]
ID 807-277: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.557, -4.767, 0.033, 0.063
ID 808-278: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.751, -5.086, 0.002, 0.059 85.701,  0.157, 14.441, -36.9, 18.5s
ID 809-279: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.974, -5.246, 0.000, 0.075  4.371,  0.998,  0.038, -0.3, 8.0s [best-energy-ok]
ID 810-280: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.779, -4.908, 0.036, 0.073 84.466,  0.181, 14.027, -36.3, 37.1s
ID 811-282: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.860, -4.845, 0.001, 0.095 85.741,  0.156, 14.454, -37.0, 5.9s
ID 812-288: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.603, -4.686, 0.044, 0.085
  Refinement failed; continuing search without refined metrics.
ID 813-289: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.924, -5.164, 0.019, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 814-291: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.711, -4.905, 0.005, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 815-293: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.795, -4.795, 0.031, 0.087 [refine-failed]
ID 816-295: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.795, -4.893, 0.005, 0.097 89.651,  0.077, 15.802, -38.9, 34.4s
ID 817-296: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.864, -4.892, 0.044, 0.095 72.497,  0.396, 10.334, -30.5, 50.6s
ID 818-299: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.823, -4.967, 0.017, 0.067 85.062,  0.169, 14.226, -36.6, 3.0s
ID 819-300: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.763, -5.021, 0.005, 0.078 84.869,  0.173, 14.162, -36.5, 29.2s
ID 820-302: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.743, -4.921, 0.020, 0.074 84.077,  0.188, 13.899, -36.1, 3.9s
ID 821-303: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.795, -4.958, 0.002, 0.090 86.053,  0.150, 14.560, -37.1, 5.1s
ID 822-304: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.703, -5.075, 0.034, 0.086 87.483,  0.121, 15.048, -37.8, 9.8s
ID 823-305: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.751, -4.979, 0.007, 0.094 72.987,  0.388, 10.474, -30.7, 36.3s
ID 824-306: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.580, -5.008, 0.015, 0.064
ID 825-307: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.661, -5.001, 0.012, 0.074
ID 826-308: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.599, -5.022, 0.010, 0.076
ID 827-309: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.677, -4.532, 0.032, 0.077
ID 828-313: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.781, -4.894, 0.005, 0.075 89.569,  0.079, 15.774, -38.9, 40.5s
ID 829-320: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.655, -4.982, 0.015, 0.084
ID 830-321: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.853, -5.009, 0.022, 0.062 70.940,  0.422,  9.895, -29.7, 23.5s
ID 831-325: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.669, -4.759, 0.039, 0.077
ID 832-326: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.777, -4.868, 0.031, 0.093 85.712,  0.156, 14.445, -36.9, 29.7s
ID 833-328: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.886, -4.886, 0.026, 0.069 83.629,  0.197, 13.751, -35.9, 5.6s
ID 834-329: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.932, -4.948, 0.021, 0.072 11.474,  0.985,  0.259, -3.2, 7.6s
ID 835-330: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.685, -5.089, 0.008, 0.054
ID 836-331: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.746, -4.980, 0.006, 0.057 73.556,  0.379, 10.638, -31.0, 29.4s
ID 837-332: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.816, -4.818, 0.048, 0.095 85.277,  0.165, 14.298, -36.7, 5.4s
ID 838-334: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.633, -4.916, 0.015, 0.088
ID 839-335: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.633, -4.999, 0.002, 0.098
ID 840-336: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.540, -4.872, 0.046, 0.070
ID 841-337: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.573, -5.119, 0.024, 0.071
ID 842-342: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.757, -4.995, 0.001, 0.073 90.176,  0.066, 15.988, -39.2, 5.3s
ID 843-345: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.858, -4.923, 0.051, 0.071 78.062,  0.300, 11.981, -33.2, 30.6s
  Refinement failed; continuing search without refined metrics.
ID 844-346: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.822, -4.706, 0.024, 0.097 [refine-failed]
ID 845-348: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.711, -4.820, 0.041, 0.087 87.823,  0.114, 15.165, -38.0, 21.7s
ID 846-352: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.795, -4.778, 0.032, 0.098 84.787,  0.174, 14.134, -36.5, 57.2s
ID 847-353: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.720, -4.954, 0.004, 0.094 91.328,  0.042, 16.399, -39.7, 25.7s
ID 848-357: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.566, -4.949, 0.014, 0.081
ID 849-358: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.744, -5.122, 0.015, 0.289 90.002,  0.070, 15.927, -39.1, 15.0s
ID 850-359: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.756, -4.751, 0.034, 0.072 86.695,  0.137, 14.778, -37.4, 37.4s
ID 851-360: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.654, -4.806, 0.004, 0.094
  Refinement failed; continuing search without refined metrics.
ID 852-361: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.723, -4.965, 0.025, 0.053 [refine-failed]
ID 853-362: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.595, -4.656, 0.019, 0.070
  Refinement failed; continuing search without refined metrics.
ID 854-363: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.849, -4.853, 0.023, 0.049 [refine-failed]
ID 855-364: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.732, -4.873, 0.026, 0.095 87.262,  0.126, 14.972, -37.7, 25.5s
ID 856-368: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.739, -4.773, 0.039, 0.249 89.448,  0.081, 15.731, -38.8, 7.4s
ID 857-373: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.569, -4.844, 0.011, 0.074
ID 858-375: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.526, -4.729, 0.018, 0.070
ID 859-378: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.760, -5.011, 0.018, 0.247 90.280,  0.064, 16.025, -39.2, 43.9s
ID 860-379: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.925, -5.098, 0.016, 0.083 70.074,  0.436,  9.654, -29.3, 6.2s
  Refinement failed; continuing search without refined metrics.
ID 861-380: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.761, -5.037, 0.020, 0.086 [refine-failed]
ID 862-382: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.685, -5.027, 0.007, 0.172
  Refinement failed; continuing search without refined metrics.
ID 863-383: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.925, -5.164, 0.019, 0.058 [refine-failed]
ID 864-385: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.627, -4.893, 0.027, 0.089
ID 865-387: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.673, -4.714, 0.016, 0.079
ID 866-388: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.533, -5.004, 0.018, 0.080
ID 867-390: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.733, -4.835, 0.030, 0.062 88.196,  0.107, 15.294, -38.2, 33.9s
  Refinement failed; continuing search without refined metrics.
ID 868-392: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.814, -4.710, 0.022, 0.083 [refine-failed]
ID 869-393: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.759, -4.726, 0.001, 0.067
ID 870-394: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.872, -4.863, 0.021, 0.078 90.248,  0.065, 16.014, -39.2, 24.9s
ID 871-395: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.895, -5.239, 0.001, 0.084 89.450,  0.081, 15.732, -38.8, 13.1s
ID 872-396: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.787, -4.970, 0.005, 0.068 86.056,  0.150, 14.561, -37.1, 4.8s
ID 873-400: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.715, -4.967, 0.006, 0.075 89.686,  0.076, 15.815, -38.9, 17.6s
ID 874-401: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.813, -5.042, 0.037, 0.092 80.542,  0.255, 12.755, -34.4, 45.2s
ID 875-402: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.791, -5.020, 0.014, 0.081 73.754,  0.375, 10.695, -31.1, 6.5s
ID 876-403: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.732, -5.022, 0.013, 0.076 87.821,  0.114, 15.164, -38.0, 40.2s
ID 877-405: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.679, -4.649, 0.030, 0.092
ID 878-406: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.718, -4.883, 0.029, 0.090 86.177,  0.147, 14.602, -37.2, 39.5s
ID 879-408: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.686, -5.019, 0.010, 0.227
ID 880-413: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.786, -4.920, 0.002, 0.068 89.031,  0.090, 15.585, -38.6, 21.0s
ID 881-414: * 24  16   12 C2/m           3.70 4i 4i 4i 4i 4i 4i ,  vol=422.4 Å³ 0.502, -4.762, 0.052, 0.209
Metrics: Wr=4.3708, R2=0.9978, Chi2=0.0376, score=-0.2591, accepted=True, E=-5.2462, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.3708, R2=0.9978, Chi2=0.0376
Best structure saved to 0518/cifs/Match_CaCuN_12.cif
Accepted solution: spg=12, Wr=4.3708, R2=0.9978, Chi2=0.0376, score=-0.2591, E=-5.2462, dE=0.0000, 
Good fit found early: spg=12, R2=0.9978, Chi2=0.0376, dE_global=0.0000. Stopping search after pair 2/3 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 19m 41.2s
  2) Structure inference: 6h 45m 54.0s
  Total: 7h 5m 35.2s
Best solution: spg=12, Wr=4.3708, R2=0.9978, Chi2=0.0376, score=-0.2591, E=-5.2462, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.2591