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Ce2Mg_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCe2Mg
Crystal Systemmonoclinic
Input SG12
Solved SG8
R20.9982
Chi20.0278
Rwp/Wr4.1586
Statusaccepted
Valid Structures83
Candidates19
Total Time1h 35m 60.0s
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Search Details

Phase 1 SGs27
Phase 2 Pairs8
Refined Structures20
Refine Failures48
Reached maximum structure limit and Stop further generation.
Log Preview

ID 31-46: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.839, -4.328, 0.008, 0.048 [refine-failed]
ID 32-47: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.745, -0.369, 0.074, 0.299
  Refinement failed; continuing search without refined metrics.
ID 33-49: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.839, -4.327, 0.008, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 34-50: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.944, -4.385, 0.006, 0.082 [refine-failed]
ID 35-51: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.646, -4.150, 0.015, 0.094
  Refinement failed; continuing search without refined metrics.
ID 36-52: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.854, -0.660, 0.027, 0.375 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 37-53: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.919, -4.312, 0.010, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 38-54: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.890, -4.385, 0.005, 0.085 [refine-failed]
ID 39-55: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.855, -4.341, 0.004, 0.087 78.633,  0.346,  9.931, -32.9, 17.3s
  Refinement failed; continuing search without refined metrics.
ID 40-57: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.937, -4.253, 0.015, 0.092 [refine-failed]
ID 41-58: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.603, -4.270, 0.022, 0.084
  Refinement failed; continuing search without refined metrics.
ID 42-59: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.757, -4.279, 0.010, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 43-60: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.727, -4.281, 0.013, 0.086 [refine-failed]
ID 44-61: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.651, -4.320, 0.006, 0.076
ID 45-62: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.790, -4.341, 0.006, 0.093 77.568,  0.364,  9.664, -32.4, 48.1s
ID 46-64: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.725, -4.197, 0.012, 0.072 86.670,  0.205, 12.065, -36.8, 46.4s
  Refinement failed; continuing search without refined metrics.
ID 47-67: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.732, -4.282, 0.013, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 48-69: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.934, -4.414, 0.011, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 49-70: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.739, -4.262, 0.016, 0.079 [refine-failed]
ID 50-71: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.828, -4.364, 0.003, 0.096 71.057,  0.466,  8.110, -29.3, 21.0s
  Refinement failed; continuing search without refined metrics.
ID 51-72: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.913, -4.335, 0.008, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 52-73: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.835, -4.328, 0.008, 0.059 [refine-failed]
ID 53-74: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.985, -4.433, 0.002, 0.056  4.185,  0.998,  0.028, -0.2, 18.8s [best-energy-ok]
ID 54-76: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.670, -4.288, 0.003, 0.077
  Refinement failed; continuing search without refined metrics.
ID 55-77: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.757, -4.229, 0.015, 0.078 [refine-failed]
ID 56-78: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.753, -4.304, 0.013, 0.088 87.183,  0.196, 12.208, -37.0, 17.3s
  Refinement failed; continuing search without refined metrics.
ID 57-79: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.945, -4.379, 0.005, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 58-81: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.752, -4.300, 0.008, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 59-82: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.887, -4.385, 0.006, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 60-83: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.854, -4.341, 0.009, 0.096 [refine-failed]
ID 61-86: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.648, -4.301, 0.016, 0.076
  Refinement failed; continuing search without refined metrics.
ID 62-87: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.798, -4.293, 0.006, 0.065 [refine-failed]
ID 63-88: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.636, -3.769, 0.053, 0.064
  Refinement failed; continuing search without refined metrics.
ID 64-89: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.830, -4.373, 0.010, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 65-90: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.729, -4.281, 0.013, 0.097 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 66-93: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.780, -4.301, 0.011, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 67-94: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.900, -4.331, 0.008, 0.097 [refine-failed]
ID 68-95: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.692, -4.323, 0.006, 0.076
  Refinement failed; continuing search without refined metrics.
ID 69-96: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.889, -4.332, 0.006, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 70-97: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.830, -4.350, 0.011, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 71-99: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.862, -4.175, 0.018, 0.085 [refine-failed]
ID 72-100: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.644, -4.320, 0.005, 0.087
  Refinement failed; continuing search without refined metrics.
ID 73-101: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.719, -4.371, 0.008, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 74-102: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.772, -4.304, 0.010, 0.077 [refine-failed]
ID 75-103: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.656, -4.295, 0.016, 0.098
  Refinement failed; continuing search without refined metrics.
ID 76-104: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.820, -4.325, 0.004, 0.093 [refine-failed]
ID 77-105: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.700, -4.182, 0.015, 0.080
ID 78-106: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.987, -4.434, 0.002, 0.071  4.159,  0.998,  0.028, -0.2, 20.3s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 79-108: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.824, -4.316, 0.007, 0.077 [refine-failed]
ID 80-109: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.476, 0.067, 0.017, 0.363
  Refinement failed; continuing search without refined metrics.
ID 81-110: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.739, -4.245, 0.009, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 82-111: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.776, -4.262, 0.010, 0.086 [refine-failed]
ID 83-113: * 12  16    8 Cm             6.51 2a 2a 2a 2a 2a 2a ,  vol=310.8 Å³ 0.931, -4.361, 0.006, 0.084  4.681,  0.998,  0.035, -0.4, 18.1s
Metrics: Wr=4.1586, R2=0.9982, Chi2=0.0278, score=-0.1717, accepted=True, E=-4.4343, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.1586, R2=0.9982, Chi2=0.0278
Best structure saved to 0518/cifs/Match_Ce2Mg_8.cif
Accepted solution: spg=8, Wr=4.1586, R2=0.9982, Chi2=0.0278, score=-0.1717, E=-4.4343, dE=0.0000, 
Good fit found early: spg=8, R2=0.9982, Chi2=0.0278, dE_global=0.0000. Stopping search after pair 1/8 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 20m 53.5s
  2) Structure inference: 1h 15m 06.5s
  Total: 1h 35m 60.0s
Best solution: spg=8, Wr=4.1586, R2=0.9982, Chi2=0.0278, score=-0.1717, E=-4.4343, dE=0.0000, 
Return best result in spg=8.
Best inferred-SG score observed: -0.1717