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Ca2Mg_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa2Mg
Crystal Systemmonoclinic
Input SG12
Solved SG8
R20.9963
Chi20.0625
Rwp/Wr5.4499
Statusaccepted
Valid Structures105
Candidates13
Total Time1h 37m 30.2s
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Search Details

Phase 1 SGs24
Phase 2 Pairs6
Refined Structures62
Refine Failures29
Reached maximum structure limit and Stop further generation.
Log Preview

ID 36-47: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.785, -1.756, 0.007, 0.071 81.684,  0.176, 14.034, -35.2, 30.9s
ID 37-49: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.957, -1.891, 0.001, 0.085  6.038,  0.995,  0.077, -0.9, 11.6s [best-energy-ok]
ID 38-50: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.912, -1.761, 0.003, 0.087 65.807,  0.465,  9.108, -27.4, 7.8s
ID 39-51: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.903, -1.726, 0.003, 0.036 60.565,  0.547,  7.715, -24.9, 39.4s
ID 40-52: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.734, -1.728, 0.008, 0.092 81.955,  0.170, 14.127, -35.4, 41.2s
ID 41-53: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.869, -1.741, 0.004, 0.086 72.072,  0.358, 10.925, -30.5, 8.0s
  Refinement failed; continuing search without refined metrics.
ID 42-54: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.936, -1.772, 0.004, 0.079 [refine-failed]
ID 43-55: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.912, -1.787, 0.005, 0.098 60.699,  0.545,  7.749, -25.0, 30.5s
ID 44-56: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.525, -1.703, 0.007, 0.089
ID 45-57: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.954, -1.844, 0.000, 0.074  6.617,  0.995,  0.092, -1.2, 21.6s
ID 46-58: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.855, -1.690, 0.007, 0.082 71.105,  0.375, 10.634, -30.0, 14.0s
ID 47-59: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.884, -1.757, 0.006, 0.082 73.350,  0.335, 11.316, -31.1, 7.2s
ID 48-60: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.776, -1.747, 0.005, 0.076 77.984,  0.249, 12.791, -33.4, 8.8s
ID 49-61: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.922, -1.796, 0.005, 0.077 50.389,  0.686,  5.340, -20.2, 47.2s
  Refinement failed; continuing search without refined metrics.
ID 50-62: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.950, -1.741, 0.003, 0.086 [refine-failed]
ID 51-64: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.923, -1.832, 0.002, 0.077 13.087,  0.979,  0.360, -3.8, 42.9s
ID 52-66: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.590, -1.670, 0.007, 0.092
ID 53-67: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.867, -1.793, 0.004, 0.062 69.466,  0.404, 10.149, -29.2, 9.5s
ID 54-68: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.591, -1.669, 0.007, 0.062
ID 55-69: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.868, -1.794, 0.005, 0.080 69.119,  0.410, 10.048, -29.0, 12.3s
ID 56-70: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.759, -1.622, 0.010, 0.098 81.643,  0.176, 14.020, -35.2, 40.9s
ID 57-71: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.803, -1.747, 0.005, 0.095 75.622,  0.293, 12.028, -32.2, 8.5s
ID 58-72: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.847, -1.775, 0.006, 0.096 70.127,  0.392, 10.344, -29.5, 36.5s
  Refinement failed; continuing search without refined metrics.
ID 59-74: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.823, -1.733, 0.004, 0.089 [refine-failed]
ID 60-75: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.939, -1.814, 0.005, 0.080 11.205,  0.984,  0.264, -3.1, 37.1s
ID 61-76: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.880, -1.577, 0.012, 0.087 64.806,  0.481,  8.834, -27.0, 45.9s
  Refinement failed; continuing search without refined metrics.
ID 62-77: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.787, -1.625, 0.010, 0.060 [refine-failed]
ID 63-78: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.641, -1.654, 0.012, 0.080
  Refinement failed; continuing search without refined metrics.
ID 64-79: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.923, -1.797, 0.003, 0.090 [refine-failed]
ID 65-80: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.924, -1.831, 0.002, 0.093 12.512,  0.981,  0.329, -3.6, 28.7s
ID 66-81: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.931, -1.814, 0.004, 0.097 56.362,  0.607,  6.681, -23.0, 25.6s
  Refinement failed; continuing search without refined metrics.
ID 67-82: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.954, -1.763, 0.006, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 68-83: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.797, -1.697, 0.007, 0.075 [refine-failed]
ID 69-85: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.919, -1.798, 0.006, 0.081 54.620,  0.631,  6.275, -22.2, 60.0s
ID 70-86: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.929, -1.814, 0.005, 0.077 51.097,  0.677,  5.491, -20.5, 23.1s
ID 71-87: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.873, -1.825, 0.004, 0.084 70.404,  0.387, 10.426, -29.7, 21.4s
ID 72-88: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.914, -1.799, 0.005, 0.086 52.936,  0.654,  5.894, -21.4, 49.1s
ID 73-89: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.922, -1.832, 0.002, 0.080 12.723,  0.980,  0.340, -3.7, 54.5s
  Refinement failed; continuing search without refined metrics.
ID 74-90: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.850, -1.692, 0.007, 0.073 [refine-failed]
ID 75-91: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.591, -1.670, 0.006, 0.083
ID 76-92: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.949, -1.908, 0.002, 0.089  7.286,  0.993,  0.112, -1.4, 30.0s
  Refinement failed; continuing search without refined metrics.
ID 77-94: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.813, -1.698, 0.007, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 78-95: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.935, -1.773, 0.004, 0.085 [refine-failed]
ID 79-97: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.662, -1.638, 0.008, 0.095
ID 80-98: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.953, -1.846, 0.000, 0.066  6.457,  0.995,  0.088, -1.1, 23.9s
ID 81-99: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.877, -1.757, 0.006, 0.059 75.017,  0.305, 11.837, -31.9, 4.9s
ID 82-100: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.889, -1.745, 0.003, 0.080 72.625,  0.348, 11.094, -30.7, 4.2s
ID 83-102: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.859, -1.744, 0.004, 0.074 73.583,  0.331, 11.388, -31.2, 8.3s
ID 84-103: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.821, -1.662, 0.006, 0.084 75.659,  0.293, 12.040, -32.2, 20.7s
ID 85-104: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.887, -1.757, 0.006, 0.095 72.960,  0.342, 11.196, -30.9, 10.4s
ID 86-105: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.639, -1.652, 0.011, 0.097
ID 87-106: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.959, -1.890, 0.000, 0.070  5.450,  0.996,  0.062, -0.7, 12.4s [best-energy-ok]
ID 88-107: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.956, -1.891, 0.001, 0.071  8.419,  0.991,  0.149, -1.9, 11.7s
  Refinement failed; continuing search without refined metrics.
ID 89-108: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.777, -1.755, 0.007, 0.083 [refine-failed]
ID 90-109: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.862, -1.794, 0.004, 0.066 70.254,  0.390, 10.381, -29.6, 22.3s
ID 91-111: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.594, -1.670, 0.006, 0.071
ID 92-112: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.924, -1.804, 0.003, 0.093 54.783,  0.629,  6.312, -22.2, 24.6s
  Refinement failed; continuing search without refined metrics.
ID 93-113: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.956, -1.764, 0.006, 0.095 [refine-failed]
ID 94-114: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.923, -1.769, 0.005, 0.077 54.011,  0.640,  6.136, -21.9, 40.1s
ID 95-115: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.838, -1.718, 0.008, 0.068 72.963,  0.342, 11.197, -30.9, 40.9s
  Refinement failed; continuing search without refined metrics.
ID 96-116: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.929, -1.772, 0.005, 0.080 [refine-failed]
ID 97-117: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.853, -1.692, 0.007, 0.078 72.148,  0.357, 10.948, -30.5, 39.0s
ID 98-118: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.809, -1.662, 0.006, 0.066 78.464,  0.239, 12.949, -33.6, 10.6s
ID 99-119: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.845, -1.690, 0.007, 0.090 72.543,  0.350, 11.069, -30.7, 53.5s
ID 100-120: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.765, -1.651, 0.011, 0.078 79.870,  0.212, 13.417, -34.3, 42.3s
ID 101-121: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.814, -1.662, 0.006, 0.085 76.255,  0.281, 12.230, -32.5, 25.8s
ID 102-122: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.876, -1.748, 0.008, 0.055 69.507,  0.403, 10.162, -29.2, 15.8s
ID 103-123: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.954, -1.890, 0.000, 0.084  5.869,  0.996,  0.072, -0.9, 11.8s
  Refinement failed; continuing search without refined metrics.
ID 104-125: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.956, -1.741, 0.003, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 105-126: * 12  16    8 Cm             1.64 2a 2a 2a 2a 2a 2a ,  vol=423.2 Å³ 0.933, -1.747, 0.005, 0.072 [refine-failed]
Metrics: Wr=5.4499, R2=0.9963, Chi2=0.0625, score=-0.6980, accepted=True, E=-1.8899, dE=0.0183
Early stop: excellent solution found.

Final refinement results: Wr=5.4499, R2=0.9963, Chi2=0.0625
Best structure saved to 0518/cifs/Match_Ca2Mg_8.cif
Accepted solution: spg=8, Wr=5.4499, R2=0.9963, Chi2=0.0625, score=-0.6980, E=-1.8899, dE=0.0183, 
Good fit found early: spg=8, R2=0.9963, Chi2=0.0625, dE_global=0.0183. Stopping search after pair 1/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 25m 11.5s
  2) Structure inference: 1h 12m 18.7s
  Total: 1h 37m 30.2s
Best solution: spg=8, Wr=5.4499, R2=0.9963, Chi2=0.0625, score=-0.6980, E=-1.8899, dE=0.0183, 
Return best result in spg=8.
Best inferred-SG score observed: -0.6980