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In2Mn2Se5_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaIn2Mn2Se5
Crystal Systemtrigonal
Input SG166
Solved SG8
R20.9985
Chi20.0216
Rwp/Wr3.8407
Statusaccepted
Valid Structures462
Candidates105
Total Time5h 6m 49.5s
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Search Details

Phase 1 SGs35
Phase 2 Pairs58
Refined Structures228
Refine Failures90
Reached maximum structure limit and Stop further generation.
Log Preview

ID 392-68: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.690, -4.656, 0.007, 0.085
ID 393-69: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.828, -4.717, 0.004, 0.093 67.836,  0.519,  6.748, -27.7, 43.5s
  Refinement failed; continuing search without refined metrics.
ID 394-74: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.938, -4.981, 0.003, 0.081 [refine-failed]
ID 395-75: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.840, -4.676, 0.004, 0.075 67.602,  0.522,  6.702, -27.6, 17.6s
ID 396-77: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.712, -4.693, 0.003, 0.088 87.673,  0.197, 11.272, -37.0, 27.0s
ID 397-78: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.877, -4.668, 0.002, 0.079 68.804,  0.505,  6.942, -28.2, 4.7s
ID 398-79: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.820, -4.581, 0.003, 0.071 84.670,  0.251, 10.513, -35.6, 21.8s
ID 399-80: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.844, -4.489, 0.018, 0.089 73.369,  0.437,  7.894, -30.3, 10.1s
ID 400-81: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.819, -4.602, 0.004, 0.070 86.876,  0.211, 11.068, -36.6, 41.2s
ID 401-84: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.829, -4.911, 0.003, 0.076 80.969,  0.315,  9.614, -33.8, 26.1s
ID 402-91: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.813, -4.531, 0.010, 0.081 86.182,  0.224, 10.892, -36.3, 26.5s
ID 403-92: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.857, -4.824, 0.005, 0.079 76.251,  0.392,  8.526, -31.6, 59.4s
  Refinement failed; continuing search without refined metrics.
ID 404-94: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.844, -4.810, 0.008, 0.077 [refine-failed]
ID 405-98: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.741, -4.817, 0.002, 0.090 85.018,  0.245, 10.600, -35.8, 55.9s
ID 406-100: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.828, -4.794, 0.007, 0.066 85.679,  0.233, 10.765, -36.1, 37.5s
ID 407-101: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.748, -4.746, 0.008, 0.070 85.191,  0.241, 10.643, -35.8, 43.1s
ID 408-102: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.799, -4.783, 0.010, 0.086 86.193,  0.224, 10.895, -36.3, 24.4s
ID 409-105: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.831, -4.791, 0.007, 0.093 81.953,  0.298,  9.849, -34.3, 37.3s
  Refinement failed; continuing search without refined metrics.
ID 410-106: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.868, -4.426, 0.001, 0.092 [refine-failed]
ID 411-112: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.825, -4.539, 0.009, 0.087 77.674,  0.369,  8.847, -32.3, 56.5s
ID 412-113: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.654, -4.634, 0.005, 0.062
  Refinement failed; continuing search without refined metrics.
ID 413-117: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.852, -4.963, 0.004, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 414-119: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.852, -4.716, 0.001, 0.059 [refine-failed]
ID 415-120: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.841, -4.758, 0.001, 0.062 77.880,  0.366,  8.895, -32.4, 32.8s
ID 416-122: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.787, -4.949, 0.004, 0.066 85.294,  0.240, 10.669, -35.9, 26.2s
  Refinement failed; continuing search without refined metrics.
ID 417-123: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.851, -4.703, 0.004, 0.090 [refine-failed]
ID 418-126: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.885, -5.043, 0.000, 0.087 75.114,  0.410,  8.274, -31.1, 19.3s
ID 419-127: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.740, -4.820, 0.000, 0.092 88.706,  0.178, 11.539, -37.5, 34.9s
ID 420-132: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.874, -4.828, 0.003, 0.076 66.673,  0.535,  6.519, -27.2, 36.1s
ID 421-133: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.881, -4.616, 0.000, 0.085 62.033,  0.598,  5.643, -25.0, 12.3s
ID 422-134: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.749, -4.697, 0.002, 0.059 86.508,  0.218, 10.974, -36.5, 9.7s
ID 423-135: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.846, -4.770, 0.001, 0.089 71.332,  0.468,  7.462, -29.3, 11.3s
ID 424-138: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.828, -4.703, 0.007, 0.079 77.883,  0.366,  8.895, -32.4, 26.3s
ID 425-139: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.860, -4.789, 0.008, 0.080 68.476,  0.510,  6.876, -28.0, 11.9s
ID 426-145: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.520, -4.953, 0.014, 0.092
  Refinement failed; continuing search without refined metrics.
ID 427-146: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.832, -5.032, 0.005, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 428-148: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.882, -4.607, 0.005, 0.062 [refine-failed]
ID 429-150: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.830, -4.798, 0.005, 0.082 78.135,  0.362,  8.953, -32.5, 12.5s
ID 430-152: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.723, -3.893, 0.011, 0.315
ID 431-154: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.645, -4.720, 0.005, 0.095
ID 432-156: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.724, -4.700, 0.010, 0.084 80.616,  0.321,  9.530, -33.7, 17.4s
  Refinement failed; continuing search without refined metrics.
ID 433-159: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.891, -4.870, 0.011, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 434-160: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.721, -4.803, 0.006, 0.096 [refine-failed]
ID 435-165: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.898, -4.589, 0.003, 0.077 64.373,  0.567,  6.077, -26.1, 39.8s
ID 436-167: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.858, -4.473, 0.002, 0.076 75.121,  0.410,  8.276, -31.1, 12.8s
ID 437-169: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.856, -4.968, 0.003, 0.086 88.968,  0.173, 11.608, -37.6, 32.2s
ID 438-171: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.850, -4.598, 0.006, 0.079 65.162,  0.556,  6.227, -26.5, 25.1s
ID 439-172: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.810, -4.462, 0.001, 0.092 74.772,  0.416,  8.199, -30.9, 2.9s
ID 440-175: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.744, -4.786, 0.006, 0.091 89.211,  0.168, 11.671, -37.8, 58.4s
ID 441-176: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.786, -4.525, 0.000, 0.094 88.661,  0.178, 11.527, -37.5, 23.5s
ID 442-177: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.780, -4.897, 0.003, 0.080 80.398,  0.324,  9.479, -33.6, 38.2s
ID 443-178: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.852, -4.792, 0.002, 0.083 71.108,  0.472,  7.415, -29.2, 12.1s
ID 444-180: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.839, -4.760, 0.003, 0.066 85.045,  0.244, 10.606, -35.8, 52.1s
ID 445-183: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.811, -4.788, 0.004, 0.094 82.372,  0.291,  9.950, -34.5, 25.4s
ID 446-184: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.758, -4.690, 0.015, 0.075 83.321,  0.274, 10.181, -35.0, 21.3s
ID 447-185: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.806, -4.779, 0.003, 0.059 78.041,  0.363,  8.931, -32.5, 27.5s
ID 448-188: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.797, -4.584, 0.006, 0.069 78.316,  0.359,  8.994, -32.6, 21.3s
ID 449-190: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.514, -4.745, 0.014, 0.090
  Refinement failed; continuing search without refined metrics.
ID 450-191: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.725, -4.802, 0.008, 0.058 [refine-failed]
ID 451-192: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.684, -4.916, 0.005, 0.071
ID 452-193: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.719, -4.740, 0.016, 0.074 86.058,  0.226, 10.861, -36.3, 52.6s
ID 453-194: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.799, -4.714, 0.010, 0.041 75.770,  0.400,  8.419, -31.4, 9.6s
  Refinement failed; continuing search without refined metrics.
ID 454-200: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.801, -4.689, 0.003, 0.084 [refine-failed]
ID 455-202: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.666, -4.691, 0.000, 0.074
  Refinement failed; continuing search without refined metrics.
ID 456-205: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.799, -5.029, 0.005, 0.092 [refine-failed]
ID 457-206: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.781, -4.834, 0.008, 0.087 79.432,  0.341,  9.253, -33.1, 11.6s
  Refinement failed; continuing search without refined metrics.
ID 458-211: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.832, -4.639, 0.000, 0.070 [refine-failed]
ID 459-212: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.782, -4.881, 0.002, 0.095 79.718,  0.336,  9.319, -33.2, 13.5s
ID 460-214: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.676, -4.831, 0.005, 0.056
ID 461-215: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.742, -4.477, 0.000, 0.088
ID 462-216: * 18  22    8 Cm             5.20 2a 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=469.2 Å³ 0.806, -4.740, 0.001, 0.077 86.177,  0.224, 10.891, -36.3, 56.8s
Metrics: Wr=3.8407, R2=0.9985, Chi2=0.0216, score=-0.0429, accepted=True, E=-5.0473, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8407, R2=0.9985, Chi2=0.0216
Best structure saved to 0510/cifs/Match_In2Mn2Se5_8.cif
Accepted solution: spg=8, Wr=3.8407, R2=0.9985, Chi2=0.0216, score=-0.0429, E=-5.0473, dE=0.0000, 
Good fit found early: spg=8, R2=0.9985, Chi2=0.0216, dE_global=0.0000. Stopping search after pair 6/58 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 55.8s
  2) Structure inference: 4h 58m 53.8s
  Total: 5h 6m 49.5s
Best solution: spg=8, Wr=3.8407, R2=0.9985, Chi2=0.0216, score=-0.0429, E=-5.0473, dE=0.0000, 
Return best result in spg=8.
Best inferred-SG score observed: -0.0429