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Cu2NaO10Se2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCu2NaO10Se2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9979
Chi20.0423
Rwp/Wr4.3159
Statusaccepted
Valid Structures808
Candidates16
Total Time11h 8m 08.0s
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Search Details

Phase 1 SGs5
Phase 2 Pairs4
Refined Structures463
Refine Failures126
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 742-103: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.788, -4.561, 0.007, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 743-104: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.803, -4.636, 0.039, 0.065 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 744-107: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.758, -4.751, 0.026, 0.088 [refine-failed]
ID 745-108: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.848, -4.741, 0.020, 0.098 77.418,  0.330, 13.618, -33.2, 16.4s
ID 746-109: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.922, -4.517, 0.026, 0.085 15.835,  0.972,  0.570, -5.0, 16.1s
ID 747-112: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.856, -4.665, 0.000, 0.073 79.134,  0.300, 14.228, -34.0, 8.6s
ID 748-123: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.830, -4.396, 0.029, 0.087 88.653,  0.122, 17.857, -38.9, 5.7s
ID 749-124: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.842, -4.736, 0.046, 0.090 90.989,  0.075, 18.810, -40.0, 49.0s
ID 750-129: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.910, -4.822, 0.013, 0.298 50.473,  0.715,  5.788, -20.3, 6.9s
ID 751-130: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.870, -4.908, 0.016, 0.076 87.390,  0.147, 17.352, -38.2, 18.4s
ID 752-132: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.814, -4.417, 0.022, 0.176 85.194,  0.189, 16.491, -37.1, 14.6s
  Refinement failed; continuing search without refined metrics.
ID 753-133: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.738, -4.555, 0.019, 0.065 [refine-failed]
ID 754-137: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.852, -4.443, 0.006, 0.088 80.776,  0.271, 14.824, -34.9, 16.9s
ID 755-140: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.614, -4.418, 0.020, 0.078
ID 756-143: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.844, -4.734, 0.026, 0.089 82.761,  0.235, 15.562, -35.9, 6.0s
ID 757-144: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.876, -4.799, 0.020, 0.077 72.905,  0.406, 12.076, -31.0, 7.0s
ID 758-146: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.862, -4.398, 0.013, 0.096 75.004,  0.371, 12.781, -32.0, 11.3s
ID 759-150: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.690, -4.516, 0.012, 0.080
  Refinement failed; continuing search without refined metrics.
ID 760-155: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.705, -4.722, 0.022, 0.147 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 761-156: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.826, -4.830, 0.031, 0.075 [refine-failed]
ID 762-158: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.734, -4.256, 0.046, 0.074
ID 763-161: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.762, -4.264, 0.047, 0.083
ID 764-167: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.902, -4.721, 0.005, 0.062 17.039,  0.968,  0.660, -5.5, 21.2s
ID 765-172: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.786, -4.699, 0.035, 0.048 85.225,  0.188, 16.503, -37.1, 49.1s
  Refinement failed; continuing search without refined metrics.
ID 766-179: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.924, -4.939, 0.018, 0.082 [refine-failed]
ID 767-180: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.838, -4.751, 0.041, 0.088 89.612,  0.103, 18.245, -39.3, 35.1s
ID 768-181: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.835, -4.634, 0.050, 0.079 89.696,  0.101, 18.279, -39.4, 19.4s
  Refinement failed; continuing search without refined metrics.
ID 769-182: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.727, -4.780, 0.026, 0.116 [refine-failed]
ID 770-183: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.779, -4.553, 0.006, 0.150 91.629,  0.062, 19.076, -40.4, 44.6s
ID 771-185: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.741, -4.603, 0.023, 0.304 91.098,  0.073, 18.855, -40.1, 13.9s
ID 772-186: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.695, -4.511, 0.013, 0.089
ID 773-191: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.777, -4.634, 0.038, 0.064 78.025,  0.320, 13.832, -33.5, 7.4s
ID 774-192: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.702, -4.750, 0.056, 0.098 79.351,  0.296, 14.306, -34.2, 41.7s
  Refinement failed; continuing search without refined metrics.
ID 775-193: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.829, -4.868, 0.019, 0.093 [refine-failed]
ID 776-194: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.700, -4.451, 0.015, 0.108
ID 777-197: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.754, -4.638, 0.039, 0.067 80.579,  0.274, 14.752, -34.8, 19.6s
ID 778-199: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.647, -4.665, 0.058, 0.081
  Refinement failed; continuing search without refined metrics.
ID 779-200: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.714, -4.561, 0.015, 0.157 [refine-failed]
ID 780-203: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.874, -4.928, 0.007, 0.148 85.885,  0.176, 16.759, -37.4, 20.7s
ID 781-204: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.794, -4.630, 0.091, 0.077 73.071,  0.403, 12.131, -31.0, 27.6s
  Refinement failed; continuing search without refined metrics.
ID 782-205: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.834, -4.885, 0.015, 0.083 [refine-failed]
ID 783-206: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.714, -4.392, 0.070, 0.141
  Refinement failed; continuing search without refined metrics.
ID 784-208: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.752, -4.642, 0.032, 0.079 [refine-failed]
ID 785-210: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.634, -4.380, 0.034, 0.082
ID 786-211: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.946, -4.926, 0.015, 0.056  4.316,  0.998,  0.042, -0.2, 18.1s [best-energy-ok]
ID 787-214: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.937, -4.862, 0.019, 0.085 17.071,  0.967,  0.662, -5.5, 11.9s
ID 788-217: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.666, -4.480, 0.046, 0.097
ID 789-218: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.845, -4.793, 0.008, 0.061 78.276,  0.315, 13.921, -33.6, 6.9s
ID 790-227: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.734, -4.365, 0.036, 0.095
  Refinement failed; continuing search without refined metrics.
ID 791-228: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.898, -4.721, 0.014, 0.071 [refine-failed]
ID 792-232: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.708, -4.364, 0.027, 0.092
ID 793-233: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.760, -4.707, 0.050, 0.086 69.686,  0.457, 11.033, -29.4, 51.5s
ID 794-237: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.856, -4.868, 0.047, 0.089 90.188,  0.091, 18.481, -39.6, 47.0s
ID 795-239: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.847, -4.843, 0.033, 0.092 88.230,  0.130, 17.687, -38.6, 23.7s
ID 796-240: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.807, -4.723, 0.015, 0.084 86.274,  0.168, 16.911, -37.6, 6.1s
  Refinement failed; continuing search without refined metrics.
ID 797-242: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.904, -4.908, 0.011, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 798-243: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.728, -4.506, 0.030, 0.416 [refine-failed]
ID 799-247: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.886, -4.784, 0.012, 0.100 88.255,  0.130, 17.697, -38.6, 46.3s
ID 800-248: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.850, -4.573, 0.035, 0.064 86.609,  0.162, 17.043, -37.8, 4.2s
  Refinement failed; continuing search without refined metrics.
ID 801-251: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.731, -4.659, 0.023, 0.089 [refine-failed]
ID 802-253: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.850, -4.478, 0.019, 0.087 89.565,  0.104, 18.226, -39.3, 42.4s
  Refinement failed; continuing search without refined metrics.
ID 803-260: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.812, -4.822, 0.021, 0.186 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 804-261: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.843, -4.754, 0.017, 0.080 [refine-failed]
ID 805-262: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.860, -4.694, 0.060, 0.095 83.376,  0.223, 15.794, -36.2, 22.5s
ID 806-269: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.852, -4.530, 0.056, 0.064 75.245,  0.367, 12.864, -32.1, 6.6s
ID 807-270: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.792, -4.489, 0.043, 0.087 87.757,  0.139, 17.498, -38.4, 56.0s
ID 808-273: * 30  15   12 C2/m           3.75 4e 2d 8j 4i 4i 4i 4i ,  vol=414.2 Å³ 0.855, -4.897, 0.002, 0.077 79.430,  0.295, 14.334, -34.2, 10.5s
Metrics: Wr=4.3159, R2=0.9979, Chi2=0.0423, score=-0.2379, accepted=True, E=-4.9262, dE=0.0504
Early stop: excellent solution found.

Final refinement results: Wr=4.3159, R2=0.9979, Chi2=0.0423
Best structure saved to 0518/cifs/Match_Cu2NaO10Se2_12.cif
Accepted solution: spg=12, Wr=4.3159, R2=0.9979, Chi2=0.0423, score=-0.2379, E=-4.9262, dE=0.0504, 
Good fit found early: spg=12, R2=0.9979, Chi2=0.0423, dE_global=0.0504. Stopping search after pair 2/4 and 6 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 01.4s
  2) Structure inference: 11h 3m 06.5s
  Total: 11h 8m 08.0s
Best solution: spg=12, Wr=4.3159, R2=0.9979, Chi2=0.0423, score=-0.2379, E=-4.9262, dE=0.0504, 
Return best result in spg=12.
Best inferred-SG score observed: -0.2379