Back to search page
Cu2Mg7O9_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

FormulaCu2Mg7O9
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9613
Chi20.3906
Rwp/Wr19.1302
Statusbest_result
Valid Structures119
Candidates9
Total Time4h 5m 24.1s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs97
Phase 2 Pairs9
Refined Structures40
Refine Failures39
More than one attempt reached and Stop further generation.
Log Preview

ID 52-9: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.802, -5.333, 0.135, 0.095 [refine-failed]
ID 53-19: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.745, -5.267, 0.075, 0.091 83.397,  0.265,  7.424, -34.4, 14.7s
ID 54-20: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.755, -5.065, 0.143, 0.079
ID 55-24: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.669, -5.372, 0.070, 0.077
ID 56-30: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.746, -4.994, 0.212, 0.092
  Refinement failed; continuing search without refined metrics.
ID 57-34: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.766, -5.292, 0.121, 0.046 [refine-failed]
ID 58-40: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.737, -5.332, 0.150, 0.067 86.107,  0.217,  7.914, -35.7, 21.4s
ID 59-42: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.576, -5.356, 0.126, 0.079
  Refinement failed; continuing search without refined metrics.
ID 60-45: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.896, -5.307, 0.081, 0.083 [refine-failed]
ID 61-46: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.668, -5.277, 0.109, 0.088
  Refinement failed; continuing search without refined metrics.
ID 62-48: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.792, -4.098, 0.114, 0.043 [refine-failed]
ID 63-50: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.822, -5.372, 0.076, 0.089 73.145,  0.435,  5.711, -29.7, 19.8s
ID 64-52: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.626, -4.375, 0.160, 0.049
  Refinement failed; continuing search without refined metrics.
ID 65-56: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.891, -5.581, 0.038, 0.060 [refine-failed]
ID 66-57: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.828, -5.349, 0.152, 0.076 69.044,  0.496,  5.088, -27.9, 13.1s
  Refinement failed; continuing search without refined metrics.
ID 67-58: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.903, -5.580, 0.038, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 68-71: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.937, -5.717, 0.000, 0.084 [refine-failed]
ID 69-76: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.640, -5.410, 0.142, 0.063
ID 70-77: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.621, -5.360, 0.143, 0.089
  Refinement failed; continuing search without refined metrics.
ID 71-78: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.901, -5.470, 0.086, 0.067 [refine-failed]
ID 72-79: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.868, -5.403, 0.137, 0.062 58.395,  0.640,  3.640, -23.1, 13.2s
ID 73-83: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.756, -5.147, 0.176, 0.084
ID 74-87: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.618, -4.992, 0.171, 0.084
ID 75-92: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.536, -4.863, 0.241, 0.062
ID 76-94: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.629, -5.159, 0.099, 0.198
ID 77-96: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.759, -5.059, 0.165, 0.084
  Refinement failed; continuing search without refined metrics.
ID 78-99: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.810, -4.417, 0.294, 0.115 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 79-107: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.900, -5.264, 0.066, 0.086 [refine-failed]
ID 80-117: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.799, -5.381, 0.113, 0.060 73.633,  0.427,  5.787, -30.0, 44.8s
ID 81-122: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.920, -5.476, 0.065, 0.079 53.043,  0.703,  3.003, -20.8, 44.9s
  Refinement failed; continuing search without refined metrics.
ID 82-124: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.936, -5.390, 0.076, 0.094 [refine-failed]
ID 83-133: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.778, -5.256, 0.120, 0.073 84.263,  0.250,  7.579, -34.8, 21.8s
  Refinement failed; continuing search without refined metrics.
ID 84-136: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.795, -5.089, 0.185, 0.130 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 85-137: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.861, -5.450, 0.045, 0.066 [refine-failed]
ID 86-139: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.898, -5.496, 0.061, 0.081 72.911,  0.438,  5.674, -29.6, 16.9s
  Refinement failed; continuing search without refined metrics.
ID 87-141: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.932, -5.471, 0.060, 0.041 [refine-failed]
ID 88-143: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.710, -5.200, 0.169, 0.071
  Refinement failed; continuing search without refined metrics.
ID 89-145: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.948, -5.458, 0.076, 0.065 [refine-failed]
ID 90-148: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.676, -4.593, 0.225, 0.065
  Refinement failed; continuing search without refined metrics.
ID 91-151: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.797, -4.693, 0.204, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 92-157: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.834, -5.030, 0.184, 0.068 [refine-failed]
ID 93-158: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.618, -5.317, 0.120, 0.080
  Refinement failed; continuing search without refined metrics.
ID 94-160: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.744, -5.366, 0.143, 0.068 [refine-failed]
ID 95-162: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.952, -5.723, 0.002, 0.081 19.130,  0.961,  0.391, -6.3, 45.3s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 96-165: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.851, -5.398, 0.141, 0.093 [refine-failed]
ID 97-166: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.798, -5.425, 0.120, 0.087 79.058,  0.340,  6.671, -32.4, 17.5s
ID 98-174: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.574, -5.186, 0.102, 0.071
ID 99-177: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.878, -5.301, 0.150, 0.078 63.975,  0.568,  4.369, -25.6, 9.4s
ID 100-178: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.827, -5.438, 0.154, 0.078 74.434,  0.415,  5.914, -30.3, 8.5s
ID 101-180: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.734, -5.393, 0.166, 0.068 69.740,  0.486,  5.192, -28.2, 7.7s
ID 102-183: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.734, -5.150, 0.195, 0.074
  Refinement failed; continuing search without refined metrics.
ID 103-185: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.922, -5.425, 0.066, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 104-186: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.935, -5.471, 0.079, 0.061 [refine-failed]
ID 105-187: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.803, -5.381, 0.126, 0.070 67.838,  0.514,  4.912, -27.3, 26.1s
ID 106-193: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.875, -5.447, 0.075, 0.077 78.508,  0.349,  6.579, -32.2, 4.5s
ID 107-194: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.670, -5.230, 0.140, 0.094
ID 108-195: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.885, -5.581, 0.040, 0.053 57.600,  0.649,  3.541, -22.8, 27.1s
ID 109-197: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.939, -5.031, 0.097, 0.067 20.464,  0.956,  0.447, -6.8, 44.3s
  Refinement failed; continuing search without refined metrics.
ID 110-198: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.929, -5.565, 0.046, 0.070 [refine-failed]
ID 111-201: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.630, -4.446, 0.187, 0.080
ID 112-205: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.873, -5.402, 0.077, 0.094 62.590,  0.586,  4.182, -25.0, 32.6s
ID 113-206: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.810, -5.420, 0.130, 0.064 70.827,  0.470,  5.355, -28.7, 8.6s
ID 114-208: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.865, -5.473, 0.070, 0.078 70.087,  0.481,  5.243, -28.4, 9.7s
ID 115-209: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.668, -4.989, 0.198, 0.070
ID 116-214: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.763, -5.115, 0.234, 0.078
ID 117-215: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.728, -5.112, 0.195, 0.069
ID 118-217: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.701, -5.349, 0.203, 0.095 86.872,  0.203,  8.055, -36.1, 4.0s
ID 119-219: * 36  20   12 C2/m           4.22 4i 4i 4i 4i 2b 4i 4i 4i 4i 2d ,  vol=347.5 Å³ 0.784, -5.422, 0.127, 0.065 72.819,  0.440,  5.660, -29.6, 9.7s
Metrics: Wr=19.1302, R2=0.9613, Chi2=0.3906, score=-6.2882, accepted=False, E=-5.7234, dE=0.0038

Final refinement results: Wr=19.1302, R2=0.9613, Chi2=0.3906
Best structure saved to 0518/cifs/Match_Cu2Mg7O9_12.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 50.8s
  2) Structure inference: 3h 52m 33.3s
  Total: 4h 5m 24.1s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -6.2882