Back to search page
Ca7Mg2N6_12
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCa7Mg2N6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9977
Chi20.0401
Rwp/Wr4.4292
Statusaccepted
Valid Structures119
Candidates12
Total Time1h 33m 28.2s
Search Details
Phase 1 SGs30
Phase 2 Pairs6
Refined Structures97
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 43-80: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.938, -4.866, 0.024, 0.096 10.215, 0.988, 0.213, -2.6, 12.1s ID 44-81: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.726, -4.139, 0.102, 0.087 ID 45-82: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.853, -4.741, 0.054, 0.097 74.873, 0.330, 11.459, -31.7, 19.6s ID 46-83: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.773, -4.593, 0.073, 0.061 85.595, 0.124, 14.977, -37.0, 5.0s ID 47-84: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.731, -4.817, 0.044, 0.077 84.119, 0.154, 14.465, -36.3, 2.6s ID 48-85: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.737, -4.830, 0.056, 0.065 84.202, 0.152, 14.493, -36.4, 48.2s ID 49-86: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.627, -4.236, 0.066, 0.117 ID 50-87: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.724, -4.529, 0.063, 0.079 77.979, 0.273, 12.430, -33.3, 9.5s ID 51-91: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.831, -4.463, 0.061, 0.090 61.408, 0.549, 7.709, -25.3, 4.5s ID 52-92: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.787, -4.845, 0.027, 0.060 79.855, 0.237, 13.035, -34.2, 8.6s ID 53-93: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.656, -4.805, 0.034, 0.077 ID 54-96: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.820, -4.744, 0.059, 0.066 68.212, 0.444, 9.511, -28.5, 12.4s ID 55-98: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.860, -4.851, 0.048, 0.089 69.299, 0.426, 9.817, -29.0, 12.6s ID 56-99: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.863, -4.623, 0.064, 0.091 57.905, 0.599, 6.854, -23.6, 5.5s ID 57-105: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.756, -4.651, 0.022, 0.063 81.272, 0.210, 13.502, -34.9, 4.1s ID 58-108: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.800, -4.984, 0.044, 0.064 81.510, 0.206, 13.581, -35.0, 3.0s ID 59-109: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.716, -4.859, 0.023, 0.087 85.471, 0.126, 14.933, -37.0, 18.8s ID 60-110: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.785, -4.816, 0.051, 0.086 78.710, 0.259, 12.664, -33.6, 4.4s ID 61-111: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.831, -4.701, 0.040, 0.066 73.589, 0.352, 11.070, -31.1, 7.8s ID 62-112: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.915, -4.644, 0.061, 0.090 11.493, 0.984, 0.270, -3.2, 20.1s ID 63-114: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.826, -4.956, 0.023, 0.075 81.836, 0.199, 13.690, -35.2, 3.2s ID 64-117: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.797, -4.485, 0.048, 0.085 77.718, 0.278, 12.347, -33.1, 19.3s ID 65-118: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.764, -4.705, 0.051, 0.086 80.018, 0.234, 13.089, -34.3, 7.3s ID 66-119: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.853, -4.746, 0.047, 0.094 67.515, 0.455, 9.318, -28.2, 2.9s ID 67-123: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.914, -4.635, 0.064, 0.080 52.445, 0.671, 5.622, -21.1, 4.2s ID 68-124: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.821, -4.844, 0.053, 0.045 76.711, 0.296, 12.029, -32.6, 3.3s ID 69-127: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.896, -4.820, 0.057, 0.062 59.500, 0.577, 7.237, -24.4, 6.1s ID 70-129: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.777, -4.567, 0.041, 0.081 83.990, 0.156, 14.420, -36.2, 9.2s ID 71-130: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.823, -4.861, 0.036, 0.061 72.777, 0.367, 10.827, -30.7, 3.0s ID 72-131: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.759, -4.775, 0.037, 0.074 83.636, 0.164, 14.299, -36.1, 40.2s ID 73-132: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.723, -4.264, 0.079, 0.072 ID 74-139: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.756, -4.972, 0.013, 0.094 84.643, 0.143, 14.645, -36.6, 6.4s ID 75-140: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.783, -4.543, 0.050, 0.090 85.988, 0.116, 15.114, -37.2, 2.8s ID 76-142: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.789, -4.579, 0.073, 0.091 81.837, 0.199, 13.691, -35.2, 20.6s ID 77-144: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.937, -4.610, 0.063, 0.081 17.040, 0.965, 0.594, -5.5, 10.6s ID 78-151: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.784, -4.850, 0.023, 0.072 80.920, 0.217, 13.385, -34.7, 3.2s Refinement failed; continuing search without refined metrics. ID 79-157: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.874, -4.670, 0.081, 0.078 [refine-failed] ID 80-161: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.808, -4.878, 0.028, 0.072 83.849, 0.159, 14.372, -36.2, 15.5s ID 81-163: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.844, -4.587, 0.067, 0.053 65.823, 0.482, 8.857, -27.4, 16.1s ID 82-169: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.713, -4.541, 0.053, 0.086 81.880, 0.198, 13.705, -35.2, 4.2s ID 83-174: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.731, -4.753, 0.062, 0.064 81.643, 0.203, 13.626, -35.1, 20.0s ID 84-181: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.842, -4.804, 0.035, 0.072 69.249, 0.427, 9.803, -29.0, 6.3s ID 85-182: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.749, -4.794, 0.043, 0.081 84.682, 0.142, 14.659, -36.6, 36.2s ID 86-183: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.795, -4.689, 0.043, 0.095 78.874, 0.256, 12.717, -33.7, 11.5s ID 87-184: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.803, -4.972, 0.044, 0.071 71.893, 0.382, 10.566, -30.3, 3.4s ID 88-187: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.782, -4.590, 0.052, 0.150 80.965, 0.216, 13.400, -34.7, 3.6s ID 89-188: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.795, -4.871, 0.052, 0.088 80.891, 0.218, 13.376, -34.7, 17.1s ID 90-190: * 30 25 5 C2 2.76 4c 4c 2b 2b 2a 4c 4c 4c 4c , vol=498.0 ų 0.767, -4.505, 0.084, 0.094 Metrics: Wr=53.3185, R2=0.6600, Chi2=5.8113, score=-21.4996, accepted=False, E=-5.0227, dE=0.0059 Final refinement results: Wr=53.3185, R2=0.6600, Chi2=5.8113 Best structure saved to 0518/cifs/Match_Ca7Mg2N6_5.cif [Pair 3/6] vol=498.0 ų, spg=12, dims= 6.142 12.659 6.425 85.420: 4 WP choices. WP #1: spg=12, count=3, dof=11, n_wps=6, wyckoff=[['8j', '4h', '2b'], ['4i'], ['8j', '4i']] ID 91-3: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.679, -4.938, 0.003, 0.073 ID 92-4: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.948, -4.396, 0.048, 0.075 15.217, 0.972, 0.473, -4.7, 12.9s ID 93-7: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.899, -4.420, 0.084, 0.083 63.812, 0.513, 8.324, -26.4, 19.3s ID 94-8: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.890, -4.921, 0.020, 0.073 60.630, 0.560, 7.514, -24.9, 20.3s ID 95-10: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.734, -4.301, 0.138, 0.069 ID 96-15: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.677, -4.806, 0.027, 0.067 ID 97-16: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.900, -4.267, 0.072, 0.058 12.788, 0.980, 0.334, -3.7, 33.9s ID 98-20: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.750, -5.122, 0.013, 0.087 84.431, 0.148, 14.572, -36.5, 25.4s [best-energy-ok] ID 99-22: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.890, -4.921, 0.019, 0.098 60.713, 0.559, 7.535, -25.0, 19.5s ID 100-24: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.680, -4.939, 0.002, 0.058 ID 101-25: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.851, -4.730, 0.044, 0.068 52.667, 0.668, 5.670, -21.2, 4.9s ID 102-26: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.791, -4.152, 0.074, 0.095 82.639, 0.183, 13.960, -35.6, 4.5s ID 103-30: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.755, -5.122, 0.013, 0.085 84.226, 0.152, 14.501, -36.4, 24.7s [best-energy-ok] ID 104-33: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.805, -4.301, 0.053, 0.053 82.496, 0.186, 13.912, -35.5, 5.0s ID 105-35: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.856, -4.608, 0.045, 0.085 66.415, 0.473, 9.017, -27.7, 17.9s ID 106-36: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.827, -4.568, 0.068, 0.070 81.985, 0.196, 13.740, -35.2, 4.1s ID 107-41: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.711, -4.809, 0.018, 0.088 87.255, 0.090, 15.563, -37.9, 5.1s ID 108-45: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.735, -4.055, 0.091, 0.085 ID 109-47: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.930, -4.671, 0.049, 0.075 15.055, 0.973, 0.463, -4.7, 28.3s ID 110-62: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.851, -4.890, 0.029, 0.090 73.458, 0.355, 11.030, -31.1, 15.4s ID 111-64: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.815, -4.703, 0.074, 0.061 83.436, 0.168, 14.231, -36.0, 25.8s ID 112-69: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.888, -4.921, 0.019, 0.055 60.996, 0.555, 7.605, -25.1, 19.5s ID 113-70: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.974, -5.191, 0.006, 0.061 4.429, 0.998, 0.040, -0.3, 6.3s [best-energy-ok] ID 114-72: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.637, -4.491, 0.061, 0.054 ID 115-73: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.750, -5.122, 0.013, 0.086 84.411, 0.148, 14.565, -36.5, 25.1s ID 116-74: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.973, -5.191, 0.006, 0.081 4.429, 0.998, 0.040, -0.3, 6.3s [best-energy-ok] ID 117-81: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.707, -4.570, 0.050, 0.062 ID 118-82: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.647, -4.818, 0.026, 0.092 ID 119-83: * 30 15 12 C2/m 2.76 8j 4h 2b 4i 8j 4i , vol=498.0 ų 0.939, -4.963, 0.012, 0.079 15.559, 0.971, 0.495, -4.9, 16.9s Metrics: Wr=4.4292, R2=0.9977, Chi2=0.0401, score=-0.2832, accepted=True, E=-5.1910, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.4292, R2=0.9977, Chi2=0.0401 Best structure saved to 0518/cifs/Match_Ca7Mg2N6_12.cif Accepted solution: spg=12, Wr=4.4292, R2=0.9977, Chi2=0.0401, score=-0.2832, E=-5.1910, dE=0.0000, Good fit found early: spg=12, R2=0.9977, Chi2=0.0401, dE_global=0.0000. Stopping search after pair 3/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 25m 07.8s 2) Structure inference: 1h 8m 20.4s Total: 1h 33m 28.2s Best solution: spg=12, Wr=4.4292, R2=0.9977, Chi2=0.0401, score=-0.2832, E=-5.1910, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.2832