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Ca8Mn3N8_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa8Mn3N8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9366
Chi21.0875
Rwp/Wr23.1965
Statusbest_result
Valid Structures211
Candidates2
Total Time5h 57m 44.4s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures67
Refine Failures132
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 160-477: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.908, -5.706, 0.026, 0.090 [refine-failed]
ID 161-481: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.888, -6.132, 0.005, 0.073 56.807,  0.620,  6.522, -23.1, 23.7s
  Refinement failed; continuing search without refined metrics.
ID 162-482: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.867, -5.673, 0.041, 0.083 [refine-failed]
ID 163-484: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.884, -5.800, 0.022, 0.097 57.358,  0.612,  6.649, -23.4, 29.4s
  Refinement failed; continuing search without refined metrics.
ID 164-486: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.791, -5.441, 0.037, 0.293 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 165-489: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.836, -5.873, 0.011, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 166-490: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.932, -6.115, 0.024, 0.078 [refine-failed]
ID 167-491: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.930, -5.974, 0.012, 0.082 57.854,  0.606,  6.765, -23.6, 34.0s
ID 168-493: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.880, -5.907, 0.010, 0.059 71.780,  0.393, 10.413, -30.2, 53.6s
  Refinement failed; continuing search without refined metrics.
ID 169-497: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.879, -5.192, 0.040, 0.095 [refine-failed]
ID 170-499: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.756, -5.950, 0.041, 0.086
  Refinement failed; continuing search without refined metrics.
ID 171-500: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.931, -5.890, 0.014, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 172-501: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.908, -6.247, 0.004, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 173-506: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.911, -6.080, 0.032, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 174-516: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.849, -5.780, 0.048, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 175-517: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.901, -5.835, 0.029, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 176-522: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.928, -5.982, 0.002, 0.065 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 177-530: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.907, -5.787, 0.061, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 178-544: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.913, -5.806, 0.023, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 179-545: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.869, -6.128, 0.017, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 180-546: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.923, -6.148, 0.003, 0.198 [refine-failed]
ID 181-547: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.856, -6.203, 0.009, 0.079 74.360,  0.348, 11.175, -31.5, 33.1s
  Refinement failed; continuing search without refined metrics.
ID 182-548: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.889, -6.187, 0.035, 0.078 [refine-failed]
ID 183-550: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.830, -6.109, 0.004, 0.080 73.066,  0.371, 10.789, -30.8, 28.3s
ID 184-551: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.871, -6.260, 0.020, 0.067 70.469,  0.415, 10.036, -29.6, 42.0s
ID 185-556: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.778, -5.642, 0.088, 0.074
  Refinement failed; continuing search without refined metrics.
ID 186-558: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.899, -5.841, 0.040, 0.095 [refine-failed]
ID 187-567: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.915, -5.901, 0.013, 0.091 55.748,  0.634,  6.281, -22.6, 23.9s
ID 188-568: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.715, -5.950, 0.012, 0.091
  Refinement failed; continuing search without refined metrics.
ID 189-569: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.903, -6.162, 0.031, 0.073 [refine-failed]
ID 190-572: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.854, -6.088, 0.027, 0.062 62.712,  0.536,  7.948, -25.9, 59.2s
  Refinement failed; continuing search without refined metrics.
ID 191-573: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.905, -5.798, 0.031, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 192-578: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.825, -5.863, 0.043, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 193-583: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.865, -5.957, 0.052, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 194-587: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.895, -5.975, 0.026, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 195-588: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.898, -5.950, 0.045, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 196-590: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.911, -5.968, 0.026, 0.075 [refine-failed]
ID 197-597: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.778, -6.000, 0.039, 0.082
  Refinement failed; continuing search without refined metrics.
ID 198-603: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.905, -5.360, 0.037, 0.096 [refine-failed]
ID 199-608: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.892, -5.858, 0.080, 0.078 73.252,  0.368, 10.845, -30.9, 26.6s
  Refinement failed; continuing search without refined metrics.
ID 200-609: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.900, -5.880, 0.027, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 201-610: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.921, -6.326, 0.005, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 202-613: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.853, -5.765, 0.063, 0.037 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 203-621: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.908, -5.803, 0.051, 0.061 [refine-failed]
ID 204-625: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.905, -6.001, 0.030, 0.089 67.273,  0.467,  9.146, -28.0, 30.6s
ID 205-627: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.884, -5.784, 0.002, 0.078 67.302,  0.466,  9.154, -28.1, 31.9s
ID 206-631: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.914, -6.079, 0.024, 0.081 57.109,  0.616,  6.591, -23.2, 26.8s
  Refinement failed; continuing search without refined metrics.
ID 207-634: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.904, -6.262, 0.033, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 208-636: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.883, -5.853, 0.050, 0.097 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 209-642: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.815, -5.855, 0.022, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 210-646: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.902, -6.091, 0.016, 0.079 [refine-failed]
ID 211-647: * 38  22   12 C2/m           3.24 4i 4i 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=613.3 Å³ 0.764, -5.521, 0.052, 0.088
Metrics: Wr=23.1965, R2=0.9366, Chi2=1.0875, score=-8.0912, accepted=False, E=-6.5693, dE=0.0000

Final refinement results: Wr=23.1965, R2=0.9366, Chi2=1.0875
Best structure saved to 0518/cifs/Match_Ca8Mn3N8_12.cif

[Pair 2/2] vol=613.6 Å³, spg=12, dims=  19.559     5.002     7.156    61.220: 1 WP choices.
WP #1: spg=12, count=5, dof=18, n_wps=10, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '2d'], ['4i', '4i', '4i', '4i']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 13.0s
  2) Structure inference: 5h 50m 31.4s
  Total: 5h 57m 44.4s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -8.0912