Back to search page
O13V6_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

FormulaO13V6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9912
Chi20.1419
Rwp/Wr8.8292
Statusbest_result
Valid Structures175
Candidates1
Total Time3h 27m 07.8s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs3
Phase 2 Pairs1
Refined Structures140
Refine Failures13
More than one attempt reached and Stop further generation.
Log Preview

ID 94-310: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.832, -7.067, 0.057, 0.088 88.764,  0.111, 14.338, -38.2, 3.4s
ID 95-313: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.818, -7.437, 0.027, 0.082 81.866,  0.243, 12.197, -34.8, 4.0s
ID 96-317: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.739, -7.082, 0.014, 0.144 87.192,  0.142, 13.835, -37.4, 12.1s
ID 97-318: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.827, -7.240, 0.003, 0.078 83.192,  0.219, 12.595, -35.5, 5.1s
ID 98-323: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.817, -7.178, 0.023, 0.066 89.911,  0.087, 14.712, -38.8, 22.2s
ID 99-324: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.918, -7.283, 0.008, 0.083 52.304,  0.691,  4.979, -20.9, 6.0s
ID 100-329: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.893, -7.263, 0.036, 0.119 58.723,  0.611,  6.276, -23.8, 9.0s
ID 101-337: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.659, -6.492, 0.027, 0.129
  Refinement failed; continuing search without refined metrics.
ID 102-338: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.871, -7.353, 0.002, 0.076 [refine-failed]
ID 103-339: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.755, -7.216, 0.010, 0.074 88.542,  0.115, 14.267, -38.1, 18.0s
ID 104-342: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.764, -7.240, 0.025, 0.085 87.933,  0.127, 14.071, -37.8, 23.3s
ID 105-343: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.812, -7.288, 0.043, 0.052 83.105,  0.220, 12.569, -35.4, 34.0s
ID 106-345: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.696, -7.039, 0.022, 0.073
ID 107-346: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.744, -7.177, 0.025, 0.067 90.225,  0.081, 14.814, -38.9, 42.7s
ID 108-348: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.859, -7.413, 0.040, 0.081 60.090,  0.592,  6.571, -24.5, 7.5s
ID 109-350: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.805, -6.822, 0.046, 0.091 82.938,  0.224, 12.518, -35.3, 4.3s
ID 110-358: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.864, -7.292, 0.034, 0.083 66.335,  0.503,  8.008, -27.4, 7.9s
ID 111-361: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.894, -6.921, 0.007, 0.075 64.268,  0.534,  7.517, -26.4, 7.6s
ID 112-365: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.834, -7.261, 0.024, 0.090 66.978,  0.494,  8.164, -27.7, 6.7s
ID 113-367: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.813, -7.160, 0.008, 0.093 89.996,  0.086, 14.739, -38.8, 9.6s
ID 114-372: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.781, -7.129, 0.061, 0.082 84.723,  0.190, 13.063, -36.2, 14.5s
ID 115-373: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.717, -7.208, 0.031, 0.086 87.898,  0.128, 14.060, -37.8, 2.9s
ID 116-376: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.845, -7.502, 0.004, 0.075 81.493,  0.250, 12.086, -34.6, 6.2s
ID 117-384: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.754, -7.217, 0.049, 0.064 91.227,  0.061, 15.145, -39.4, 6.7s
  Refinement failed; continuing search without refined metrics.
ID 118-386: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.736, -7.224, 0.029, 0.148 [refine-failed]
ID 119-387: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.848, -7.202, 0.019, 0.072 84.449,  0.195, 12.978, -36.1, 13.5s
ID 120-388: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.823, -7.104, 0.019, 0.074 86.129,  0.163, 13.500, -36.9, 5.1s
ID 121-390: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.749, -6.953, 0.024, 0.087
ID 122-395: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.821, -7.273, 0.008, 0.180 89.760,  0.091, 14.662, -38.7, 4.4s
  Refinement failed; continuing search without refined metrics.
ID 123-398: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.774, -7.233, 0.043, 0.072 [refine-failed]
ID 124-406: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.836, -7.366, 0.021, 0.092 69.840,  0.449,  8.876, -29.0, 17.9s
ID 125-410: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.870, -7.067, 0.013, 0.085 83.497,  0.213, 12.687, -35.6, 5.0s
ID 126-423: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.758, -7.327, 0.042, 0.088 80.619,  0.266, 11.828, -34.2, 14.4s
ID 127-424: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.695, -7.330, 0.010, 0.086
  Refinement failed; continuing search without refined metrics.
ID 128-427: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.730, -7.331, 0.037, 0.090 [refine-failed]
ID 129-430: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.833, -6.960, 0.002, 0.315 83.557,  0.212, 12.705, -35.6, 20.8s
  Refinement failed; continuing search without refined metrics.
ID 130-433: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.826, -7.226, 0.005, 0.089 [refine-failed]
ID 131-438: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.737, -7.298, 0.007, 0.339 86.309,  0.159, 13.556, -37.0, 16.9s
ID 132-439: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.888, -7.510, 0.013, 0.083 60.008,  0.594,  6.553, -24.4, 4.3s
ID 133-444: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.876, -7.053, 0.044, 0.073 75.596,  0.355, 10.400, -31.8, 5.0s
ID 134-450: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.584, -6.706, 0.001, 0.412
ID 135-451: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.952, -7.316, 0.033, 0.071  4.474,  0.998,  0.036, -0.3, 11.8s
ID 136-453: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.830, -7.160, 0.013, 0.083 91.114,  0.063, 15.108, -39.4, 4.7s
ID 137-455: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.792, -7.390, 0.011, 0.094 83.954,  0.204, 12.827, -35.8, 4.1s
ID 138-457: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.821, -6.952, 0.026, 0.098 80.637,  0.266, 11.833, -34.2, 7.2s
ID 139-459: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.730, -7.135, 0.012, 0.055 79.618,  0.284, 11.536, -33.7, 13.1s
ID 140-460: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.753, -7.397, 0.016, 0.193 82.986,  0.223, 12.533, -35.4, 4.0s
  Refinement failed; continuing search without refined metrics.
ID 141-471: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.785, -6.961, 0.048, 0.082 [refine-failed]
ID 142-472: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.717, -7.414, 0.043, 0.090 75.996,  0.348, 10.510, -32.0, 54.2s
ID 143-485: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.850, -7.507, 0.003, 0.088 80.024,  0.277, 11.654, -33.9, 4.9s
ID 144-500: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.812, -7.179, 0.024, 0.081 87.928,  0.127, 14.070, -37.8, 4.6s
ID 145-504: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.777, -7.115, 0.044, 0.084 82.767,  0.227, 12.466, -35.3, 5.3s
ID 146-506: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.864, -7.170, 0.037, 0.088 84.399,  0.196, 12.963, -36.1, 30.9s
ID 147-510: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.798, -7.142, 0.003, 0.097 91.041,  0.064, 15.084, -39.3, 18.4s
ID 148-515: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.691, -7.200, 0.034, 0.169
ID 149-516: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.822, -7.269, 0.010, 0.079 88.620,  0.113, 14.292, -38.1, 10.4s
ID 150-523: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.806, -6.648, 0.032, 0.087 89.861,  0.088, 14.695, -38.8, 11.7s
ID 151-524: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.827, -7.442, 0.031, 0.070 74.359,  0.376, 10.062, -31.2, 6.1s
ID 152-531: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.617, -7.158, 0.043, 0.062
ID 153-532: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.724, -7.208, 0.013, 0.301 91.311,  0.059, 15.173, -39.5, 19.4s
ID 154-534: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.860, -7.160, 0.028, 0.091 85.724,  0.170, 13.373, -36.7, 4.9s
ID 155-536: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.860, -7.366, 0.010, 0.075 74.323,  0.376, 10.053, -31.2, 9.7s
ID 156-539: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.816, -7.249, 0.011, 0.084 87.371,  0.138, 13.892, -37.5, 12.1s
ID 157-542: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.748, -7.426, 0.021, 0.077 86.402,  0.157, 13.585, -37.0, 7.1s
ID 158-544: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.710, -7.383, 0.021, 0.084 91.422,  0.057, 15.210, -39.5, 3.4s
ID 159-545: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.774, -6.742, 0.030, 0.092
ID 160-546: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.870, -7.290, 0.009, 0.207 72.871,  0.401,  9.664, -30.5, 5.0s
ID 161-547: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.779, -7.051, 0.013, 0.073
ID 162-552: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.764, -7.213, 0.009, 0.078 90.191,  0.082, 14.803, -38.9, 5.6s
ID 163-556: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.803, -7.301, 0.012, 0.099 84.461,  0.195, 12.982, -36.1, 4.2s
ID 164-558: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.814, -7.303, 0.001, 0.084 78.295,  0.308, 11.156, -33.1, 16.2s
  Refinement failed; continuing search without refined metrics.
ID 165-561: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.879, -7.189, 0.036, 0.096 [refine-failed]
ID 166-562: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.722, -7.044, 0.003, 0.093
ID 167-565: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.849, -7.043, 0.035, 0.078 83.901,  0.205, 12.810, -35.8, 11.7s
ID 168-567: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.761, -6.972, 0.015, 0.077
ID 169-568: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.767, -6.870, 0.044, 0.081
ID 170-569: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.820, -7.122, 0.079, 0.081 76.233,  0.344, 10.576, -32.1, 10.2s
ID 171-579: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.719, -7.069, 0.019, 0.072
ID 172-581: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.868, -7.044, 0.008, 0.074 79.320,  0.290, 11.450, -33.6, 24.6s
ID 173-585: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.759, -7.458, 0.023, 0.122 89.286,  0.100, 14.508, -38.5, 3.8s
ID 174-588: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.831, -7.114, 0.034, 0.067 87.824,  0.129, 14.036, -37.7, 9.0s
ID 175-590: * 38  22   12 C2/m           3.70 4i 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=461.6 Å³ 0.778, -7.182, 0.007, 0.095 87.364,  0.138, 13.890, -37.5, 8.4s
Metrics: Wr=8.8292, R2=0.9912, Chi2=0.1419, score=-2.0733, accepted=False, E=-7.3269, dE=0.2485

Final refinement results: Wr=8.8292, R2=0.9912, Chi2=0.1419
Best structure saved to 0518/cifs/Match_O13V6_12.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 43.6s
  2) Structure inference: 3h 18m 24.2s
  Total: 3h 27m 07.8s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -2.0733