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Mn6Mo6P7_174

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMn6Mo6P7
Crystal Systemhexagonal
Input SG174
Solved SG174
R20.9982
Chi20.0212
Rwp/Wr4.1374
Statusaccepted
Valid Structures77
Candidates1
Total Time59m 11.5s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1
Refined Structures59
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=174, count=1, dof=12, n_wps=7, wyckoff=[['3k', '3j'], ['3k', '3j'], ['3k', '3j', '1a']]
ID  1-4: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.779, -8.667, 0.004, 0.069 66.598,  0.544,  5.491, -26.9, 13.8s [best-energy-ok]
ID  2-6: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.837, -8.483, 0.041, 0.049 53.842,  0.702,  3.589, -21.2, 6.2s
ID  3-19: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.976, -8.836, 0.034, 0.072  4.817,  0.998,  0.029, -0.4, 4.4s [best-energy-ok]
ID  4-30: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.807, -8.481, 0.003, 0.082 55.122,  0.688,  3.762, -21.8, 7.1s
ID  5-32: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.821, -8.366, 0.073, 0.083 51.369,  0.729,  3.267, -20.1, 49.3s
ID  6-35: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.931, -8.656, 0.017, 0.082 15.139,  0.976,  0.284, -4.6, 15.0s
ID  7-36: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.932, -8.512, 0.040, 0.094 21.575,  0.952,  0.576, -7.3, 17.5s
ID  8-42: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.825, -8.558, 0.048, 0.098 54.421,  0.696,  3.667, -21.5, 6.1s
ID  9-48: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.894, -8.349, 0.008, 0.097  7.580,  0.994,  0.071, -1.6, 25.9s
ID 10-51: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.857, -8.576, 0.005, 0.093 13.996,  0.980,  0.243, -4.2, 45.8s
ID 11-56: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.786, -8.454, 0.075, 0.089 57.459,  0.661,  4.088, -22.8, 41.5s
ID 12-58: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.884, -8.734, 0.210, 0.461 26.165,  0.930,  0.848, -9.2, 16.6s
ID 13-60: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.911, -8.631, 0.040, 0.089 20.035,  0.959,  0.497, -6.7, 55.5s
ID 14-63: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.871, -8.616, 0.013, 0.127 20.837,  0.955,  0.538, -7.0, 11.9s
  Refinement failed; continuing search without refined metrics.
ID 15-64: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.795, -8.507, 0.039, 0.094 [refine-failed]
ID 16-66: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.952, -8.618, 0.014, 0.091  6.020,  0.996,  0.045, -0.9, 12.8s
ID 17-72: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.644, -8.453, 0.097, 0.063
ID 18-73: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.871, -8.352, 0.023, 0.098 24.094,  0.940,  0.719, -8.4, 12.5s
ID 19-75: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.929, -8.523, 0.048, 0.093 21.116,  0.954,  0.552, -7.1, 25.3s
ID 20-76: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.938, -8.486, 0.044, 0.094  9.884,  0.990,  0.121, -2.5, 15.4s
ID 21-77: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.820, -8.248, 0.026, 0.094 54.390,  0.696,  3.663, -21.4, 53.7s
ID 22-79: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.902, -8.659, 0.034, 0.088 16.417,  0.972,  0.334, -5.2, 8.1s
  Refinement failed; continuing search without refined metrics.
ID 23-81: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.852, -8.475, 0.003, 0.091 [refine-failed]
ID 24-83: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.895, -8.443, 0.025, 0.084 26.079,  0.930,  0.842, -9.2, 17.2s
ID 25-86: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.715, -8.477, 0.089, 0.072 74.240,  0.434,  6.824, -30.4, 12.3s
ID 26-90: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.887, -8.424, 0.073, 0.083 27.443,  0.923,  0.932, -9.8, 34.2s
ID 27-93: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.725, -8.592, 0.104, 0.052 63.071,  0.591,  4.925, -25.3, 8.8s
  Refinement failed; continuing search without refined metrics.
ID 28-100: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.872, -8.413, 0.032, 0.091 [refine-failed]
ID 29-103: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.855, -8.430, 0.031, 0.089 16.666,  0.971,  0.344, -5.3, 21.3s
ID 30-111: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.711, -8.427, 0.124, 0.094 31.958,  0.895,  1.265, -11.7, 18.7s
ID 31-116: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.559, -8.437, 0.082, 0.084
ID 32-120: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.953, -8.758, 0.041, 0.096 19.788,  0.960,  0.485, -6.6, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 33-125: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.866, -8.442, 0.043, 0.100 [refine-failed]
ID 34-135: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.749, -8.640, 0.020, 0.080 66.426,  0.547,  5.463, -26.8, 48.6s
ID 35-140: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.705, -8.726, 0.006, 0.089 74.673,  0.427,  6.904, -30.6, 2.1s
ID 36-145: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.856, -8.435, 0.036, 0.143 24.563,  0.938,  0.747, -8.6, 18.8s
ID 37-146: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.709, -8.726, 0.006, 0.084 73.282,  0.448,  6.649, -30.0, 2.3s
ID 38-147: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.898, -8.341, 0.014, 0.095 18.164,  0.966,  0.409, -5.9, 12.3s
ID 39-148: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.849, -8.509, 0.008, 0.080 50.479,  0.738,  3.155, -19.7, 10.6s
ID 40-149: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.724, -8.275, 0.030, 0.092
ID 41-150: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.818, -8.604, 0.037, 0.091 56.359,  0.674,  3.933, -22.3, 3.2s
ID 42-157: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.586, -8.405, 0.153, 0.093
ID 43-162: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.966, -8.689, 0.011, 0.099  6.741,  0.995,  0.056, -1.2, 4.3s
ID 44-165: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.766, -8.313, 0.111, 0.093
ID 45-169: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.780, -8.508, 0.037, 0.095 61.914,  0.606,  4.746, -24.8, 9.2s
ID 46-185: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.624, -8.092, 0.113, 0.098
ID 47-188: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.942, -8.602, 0.028, 0.085 11.311,  0.987,  0.158, -3.1, 9.6s
ID 48-191: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.662, -8.507, 0.074, 0.096
ID 49-193: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.612, -8.431, 0.034, 0.092
ID 50-195: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.818, -8.466, 0.007, 0.089 57.199,  0.664,  4.051, -22.7, 4.2s
ID 51-197: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.937, -8.582, 0.007, 0.095 13.548,  0.981,  0.227, -4.0, 8.3s
ID 52-200: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.809, -8.385, 0.100, 0.098 50.532,  0.738,  3.162, -19.7, 4.5s
ID 53-205: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.932, -8.726, 0.038, 0.057 16.903,  0.971,  0.354, -5.4, 10.2s
ID 54-209: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.940, -8.602, 0.026, 0.093  9.874,  0.990,  0.121, -2.5, 10.1s
ID 55-215: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.742, -8.458, 0.050, 0.082 64.757,  0.569,  5.192, -26.1, 3.1s
ID 56-222: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.918, -8.569, 0.021, 0.077 22.931,  0.946,  0.651, -7.9, 21.6s
ID 57-224: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.854, -8.364, 0.033, 0.086 50.646,  0.736,  3.176, -19.8, 9.0s
ID 58-228: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.940, -8.632, 0.028, 0.095  7.287,  0.995,  0.066, -1.4, 5.6s
ID 59-237: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.643, -8.250, 0.082, 0.099
ID 60-238: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.764, -8.285, 0.018, 0.093
ID 61-239: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.976, -8.836, 0.034, 0.087  4.245,  0.998,  0.022, -0.2, 4.7s [best-energy-ok]
ID 62-241: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.910, -8.684, 0.005, 0.095 20.371,  0.957,  0.514, -6.8, 19.0s
  Refinement failed; continuing search without refined metrics.
ID 63-244: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.906, -8.555, 0.018, 0.095 [refine-failed]
ID 64-245: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.976, -8.830, 0.037, 0.313  4.137,  0.998,  0.021, -0.2, 12.8s [best-energy-ok]
ID 65-246: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.722, -8.592, 0.106, 0.096 59.834,  0.632,  4.433, -23.9, 24.9s
ID 66-247: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.928, -8.613, 0.016, 0.085 20.547,  0.957,  0.523, -6.9, 53.7s
ID 67-267: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.893, -8.506, 0.027, 0.097 20.261,  0.958,  0.508, -6.8, 22.4s
  Refinement failed; continuing search without refined metrics.
ID 68-268: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.772, -8.360, 0.036, 0.291 [refine-failed]
ID 69-272: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.760, -8.500, 0.056, 0.095 62.560,  0.598,  4.846, -25.1, 12.7s
ID 70-275: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.879, -8.436, 0.015, 0.087 25.189,  0.935,  0.786, -8.8, 13.0s
ID 71-278: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.912, -8.684, 0.008, 0.089 21.712,  0.952,  0.584, -7.4, 22.2s
ID 72-282: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.815, -8.390, 0.021, 0.083 52.505,  0.717,  3.413, -20.6, 7.7s
ID 73-294: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.735, -8.047, 0.088, 0.097
  Refinement failed; continuing search without refined metrics.
ID 74-300: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.772, -8.428, 0.102, 0.090 [refine-failed]
ID 75-304: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.957, -8.660, 0.034, 0.091  5.098,  0.997,  0.032, -0.5, 12.0s
ID 76-305: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.894, -8.734, 0.027, 0.087 12.035,  0.985,  0.179, -3.4, 3.7s
ID 77-317: * 19  14  174 P-6            7.38 3k 3j 3k 3j 3k 3j 1a ,  vol=252.5 Å³ 0.823, -8.573, 0.097, 0.096 52.614,  0.716,  3.427, -20.7, 38.4s
Metrics: Wr=4.1374, R2=0.9982, Chi2=0.0212, score=-0.1619, accepted=True, E=-8.8303, dE=0.0059
Early stop: excellent solution found.

Final refinement results: Wr=4.1374, R2=0.9982, Chi2=0.0212
Best structure saved to 0510/cifs/Match_Mn6Mo6P7_174.cif
Accepted solution: spg=174, Wr=4.1374, R2=0.9982, Chi2=0.0212, score=-0.1619, E=-8.8303, dE=0.0059, 
Good fit found early: spg=174, R2=0.9982, Chi2=0.0212, dE_global=0.0059. Stopping search after pair 1/1 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 16.1s
  2) Structure inference: 46m 55.4s
  Total: 59m 11.5s
Best solution: spg=174, Wr=4.1374, R2=0.9982, Chi2=0.0212, score=-0.1619, E=-8.8303, dE=0.0059, 
Return best result in spg=174.
Best inferred-SG score observed: -0.1619