Back to search page
Cu2F2H3KO8P2_12

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaCu2F2H3KO8P2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9978
Chi20.0594
Rwp/Wr4.2702
Statusaccepted
Valid Structures101
Candidates6
Total Time9h 34m 01.7s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs5
Phase 2 Pairs2
Refined Structures76
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview

ID 25-70: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.847, -5.310, 0.092, 0.097 59.224,  0.577, 11.427, -25.1, 5.5s
ID 26-72: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.790, -5.039, 0.036, 0.084 79.763,  0.233, 20.728, -35.7, 23.5s
ID 27-73: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.878, -5.472, 0.041, 0.065 61.132,  0.550, 12.176, -26.1, 4.4s
ID 28-76: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.978, -5.749, 0.003, 0.095  4.270,  0.998,  0.059, -0.2, 7.8s [best-energy-ok]
ID 29-77: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.913, -4.525, 0.054, 0.069 11.724,  0.983,  0.448, -3.3, 11.8s
ID 30-79: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.782, -4.614, 0.056, 0.083 73.880,  0.342, 17.783, -32.6, 5.6s
ID 31-85: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.854, -5.628, 0.009, 0.084 61.114,  0.550, 12.168, -26.1, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 32-88: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.803, -5.073, 0.014, 0.049 [refine-failed]
ID 33-89: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.936, -4.812, 0.060, 0.099 20.316,  0.950,  1.345, -7.0, 22.0s
  Refinement failed; continuing search without refined metrics.
ID 34-93: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.703, -5.437, 0.038, 0.095 [refine-failed]
ID 35-94: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.755, -5.629, 0.042, 0.059 70.385,  0.403, 16.140, -30.8, 40.8s
ID 36-101: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.749, -5.612, 0.021, 0.077 73.139,  0.355, 17.428, -32.2, 30.4s
ID 37-102: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.850, -5.233, 0.049, 0.258 66.793,  0.462, 14.535, -28.9, 19.5s
ID 38-104: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.858, -4.209, 0.109, 0.081 64.224,  0.503, 13.438, -27.6, 15.2s
ID 39-105: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.889, -5.236, 0.030, 0.097 72.310,  0.370, 17.035, -31.8, 6.6s
ID 40-109: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.822, -4.941, 0.058, 0.241 64.157,  0.504, 13.410, -27.6, 5.2s
ID 41-111: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.832, -5.523, 0.023, 0.241 70.959,  0.393, 16.405, -31.1, 6.0s
ID 42-112: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.843, -5.686, 0.029, 0.088 75.407,  0.315, 18.526, -33.4, 4.6s
ID 43-114: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.794, -5.550, 0.044, 0.351 69.501,  0.418, 15.737, -30.3, 4.9s
ID 44-116: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.824, -4.638, 0.031, 0.083 68.304,  0.438, 15.200, -29.7, 4.3s
ID 45-118: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.924, -5.527, 0.041, 0.470  4.387,  0.998,  0.063, -0.3, 11.8s
  Refinement failed; continuing search without refined metrics.
ID 46-121: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.839, -4.427, 0.012, 0.077 [refine-failed]
ID 47-123: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.780, -4.531, 0.082, 0.068 71.422,  0.385, 16.619, -31.3, 15.7s
ID 48-125: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.827, -5.363, 0.042, 0.059 70.215,  0.406, 16.062, -30.7, 10.1s
ID 49-137: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.939, -5.628, 0.016, 0.172 12.685,  0.981,  0.524, -3.7, 10.9s
ID 50-138: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.715, -4.496, 0.058, 0.090
ID 51-139: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.786, -5.364, 0.021, 0.054 65.946,  0.476, 14.168, -28.5, 11.0s
ID 52-140: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.878, -4.771, 0.061, 0.098 53.749,  0.652,  9.412, -22.4, 12.7s
  Refinement failed; continuing search without refined metrics.
ID 53-143: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.837, -4.982, 0.049, 0.082 [refine-failed]
ID 54-150: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.932, -5.083, 0.005, 0.094 13.200,  0.979,  0.568, -3.9, 23.9s
ID 55-151: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.901, -5.085, 0.041, 0.072 52.439,  0.669,  8.959, -21.8, 10.7s
ID 56-152: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.774, -4.931, 0.056, 0.426
ID 57-155: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.744, -5.295, 0.015, 0.243 77.873,  0.269, 19.757, -34.7, 52.7s
  Refinement failed; continuing search without refined metrics.
ID 58-162: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.808, -5.154, 0.035, 0.068 [refine-failed]
ID 59-164: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.731, -4.734, 0.064, 0.097
ID 60-169: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.948, -5.643, 0.024, 0.090  4.956,  0.997,  0.080, -0.5, 19.8s
ID 61-171: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.857, -4.947, 0.050, 0.092 62.681,  0.527, 12.800, -26.8, 6.4s
ID 62-174: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.894, -5.482, 0.021, 0.265 57.394,  0.603, 10.732, -24.2, 4.2s
ID 63-176: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.738, -5.426, 0.052, 0.073 81.117,  0.207, 21.437, -36.4, 46.8s
ID 64-180: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.868, -5.414, 0.035, 0.141 67.861,  0.445, 15.003, -29.5, 5.5s
ID 65-191: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.903, -5.648, 0.003, 0.164 54.028,  0.648,  9.510, -22.5, 5.7s
ID 66-193: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.743, -4.488, 0.131, 0.040
ID 67-199: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.803, -4.830, 0.099, 0.070 73.793,  0.344, 17.741, -32.5, 22.3s
ID 68-200: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.882, -5.377, 0.035, 0.074 55.814,  0.625, 10.149, -23.4, 13.1s
ID 69-202: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.844, -4.567, 0.062, 0.221 68.359,  0.437, 15.224, -29.7, 8.0s
ID 70-205: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.890, -5.493, 0.036, 0.079 62.702,  0.526, 12.809, -26.9, 7.7s
ID 71-209: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.682, -4.842, 0.083, 0.079
ID 72-212: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.912, -5.226, 0.073, 0.086 16.533,  0.967,  0.891, -5.3, 9.9s
ID 73-213: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.827, -5.441, 0.038, 0.082 71.299,  0.387, 16.562, -31.3, 7.5s
ID 74-215: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.746, -4.317, 0.063, 0.080
ID 75-217: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.787, -4.170, 0.078, 0.358 70.074,  0.408, 15.998, -30.6, 5.4s
ID 76-218: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.850, -4.464, 0.025, 0.074 58.544,  0.587, 11.166, -24.8, 47.1s
ID 77-220: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.967, -5.723, 0.005, 0.081  6.169,  0.995,  0.124, -1.0, 12.6s
ID 78-225: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.699, -5.561, 0.017, 0.141
  Refinement failed; continuing search without refined metrics.
ID 79-226: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.903, -5.359, 0.003, 0.083 [refine-failed]
ID 80-229: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.814, -4.974, 0.046, 0.097 65.582,  0.482, 14.012, -28.3, 15.6s
ID 81-234: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.798, -4.444, 0.103, 0.063 65.002,  0.491, 13.766, -28.0, 5.4s
ID 82-240: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.733, -4.494, 0.062, 0.107
ID 83-241: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.833, -4.604, 0.107, 0.313 73.648,  0.346, 17.671, -32.5, 8.5s
ID 84-245: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.864, -5.517, 0.021, 0.128 53.075,  0.661,  9.178, -22.1, 15.5s
ID 85-250: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.739, -4.568, 0.056, 0.177
ID 86-256: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.856, -5.286, 0.034, 0.051 61.623,  0.542, 12.372, -26.3, 11.3s
ID 87-257: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.855, -4.753, 0.059, 0.089 52.847,  0.663,  9.099, -22.0, 5.4s
ID 88-259: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.882, -5.021, 0.064, 0.070 64.413,  0.500, 13.517, -27.7, 13.6s
ID 89-261: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.891, -4.919, 0.016, 0.094 59.023,  0.580, 11.350, -25.0, 9.8s
ID 90-262: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.871, -4.523, 0.047, 0.063 56.731,  0.612, 10.485, -23.9, 14.9s
ID 91-263: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.876, -4.302, 0.040, 0.081 58.162,  0.592, 11.021, -24.6, 5.0s
ID 92-266: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.803, -5.415, 0.015, 0.065 72.642,  0.364, 17.192, -31.9, 39.8s
ID 93-268: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.796, -4.508, 0.041, 0.091 65.739,  0.479, 14.080, -28.4, 4.3s
ID 94-271: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.618, -5.268, 0.067, 0.222
ID 95-281: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.687, -5.382, 0.015, 0.261
ID 96-283: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.851, -5.628, 0.010, 0.072 61.567,  0.543, 12.350, -26.3, 5.4s
  Refinement failed; continuing search without refined metrics.
ID 97-292: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.792, -5.182, 0.102, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 98-293: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.802, -4.851, 0.031, 0.079 [refine-failed]
ID 99-295: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.836, -5.542, 0.039, 0.094 74.667,  0.328, 18.164, -33.0, 14.0s
ID 100-299: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.874, -4.720, 0.100, 0.071 51.087,  0.685,  8.503, -21.1, 37.7s
ID 101-300: * 36  17   12 C2/m           3.17 4f 4i 4i 2c 2a 8j 4i 4i 4i ,  vol=416.5 Å³ 0.920, -5.433, 0.061, 0.396  5.510,  0.996,  0.099, -0.7, 11.6s
Metrics: Wr=4.2702, R2=0.9978, Chi2=0.0594, score=-0.2233, accepted=True, E=-5.7494, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.2702, R2=0.9978, Chi2=0.0594
Best structure saved to 0518/cifs/Match_Cu2F2H3KO8P2_12.cif
Accepted solution: spg=12, Wr=4.2702, R2=0.9978, Chi2=0.0594, score=-0.2233, E=-5.7494, dE=0.0000, 
Good fit found early: spg=12, R2=0.9978, Chi2=0.0594, dE_global=0.0000. Stopping search after pair 1/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 42.0s
  2) Structure inference: 9h 29m 19.8s
  Total: 9h 34m 01.7s
Best solution: spg=12, Wr=4.2702, R2=0.9978, Chi2=0.0594, score=-0.2233, E=-5.7494, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.2233