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Bi8INi8S_75

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBi8INi8S
Crystal Systemtetragonal
Input SG75
Solved SG81
R20.9981
Chi20.0178
Rwp/Wr4.2331
Statusaccepted
Valid Structures242
Candidates8
Total Time1h 29m 18.1s
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Search Details

Phase 1 SGs92
Phase 2 Pairs5
Refined Structures135
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

ID 164-152: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.863, -4.492, 0.004, 0.084 60.072,  0.627,  3.583, -23.8, 7.9s
ID 165-155: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.473, -4.320, 0.038, 0.093
ID 166-156: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.718, -4.536, 0.018, 0.046 88.747,  0.187,  7.821, -36.8, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 167-157: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.903, -4.538, 0.019, 0.093 [refine-failed]
ID 168-158: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.831, -4.475, 0.027, 0.073 66.549,  0.543,  4.398, -26.7, 8.0s
ID 169-159: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.806, -4.514, 0.004, 0.095 69.748,  0.498,  4.831, -28.1, 26.3s
ID 170-161: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.647, -4.612, 0.006, 0.068
ID 171-162: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.692, -4.491, 0.017, 0.090
ID 172-163: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.737, -4.637, 0.011, 0.065 76.729,  0.392,  5.846, -31.3, 10.0s
ID 173-164: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.937, -4.411, 0.004, 0.067 25.201,  0.934,  0.631, -8.8, 8.6s
  Refinement failed; continuing search without refined metrics.
ID 174-167: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.938, -4.561, 0.004, 0.058 [refine-failed]
ID 175-169: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.916, -4.439, 0.005, 0.081 16.851,  0.971,  0.282, -5.3, 16.3s
ID 176-170: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.892, -4.516, 0.021, 0.076 27.265,  0.923,  0.738, -9.7, 5.8s
ID 177-173: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.444, -3.271, 0.210, 0.032
ID 178-174: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.793, -4.506, 0.003, 0.094 70.028,  0.494,  4.870, -28.2, 2.7s
ID 179-176: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.797, -4.472, 0.030, 0.066 71.545,  0.471,  5.083, -28.9, 2.8s
ID 180-179: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.604, -4.391, 0.008, 0.072
ID 181-180: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.737, -4.637, 0.011, 0.072 76.741,  0.392,  5.848, -31.3, 10.5s
ID 182-181: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.890, -4.491, 0.018, 0.078 34.974,  0.874,  1.215, -12.9, 16.2s
ID 183-182: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.627, -4.441, 0.000, 0.072
ID 184-183: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.548, -4.520, 0.008, 0.086
ID 185-184: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.710, -4.380, 0.010, 0.058 83.562,  0.279,  6.934, -34.4, 2.1s
ID 186-185: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.695, -4.539, 0.013, 0.073
ID 187-187: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.938, -4.412, 0.001, 0.069 24.079,  0.940,  0.576, -8.3, 5.5s
ID 188-188: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.780, -4.599, 0.019, 0.070 80.629,  0.329,  6.456, -33.0, 49.6s
ID 189-189: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.986, -4.685, 0.003, 0.087  4.267,  0.998,  0.018, -0.2, 5.8s
ID 190-190: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.862, -4.479, 0.023, 0.084 60.839,  0.618,  3.675, -24.1, 3.2s
ID 191-191: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.983, -4.545, 0.012, 0.089  6.913,  0.995,  0.047, -1.3, 4.2s
ID 192-192: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.801, -4.496, 0.000, 0.081 77.874,  0.374,  6.022, -31.8, 4.0s
ID 193-193: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.979, -4.685, 0.004, 0.080  4.233,  0.998,  0.018, -0.2, 4.2s [best-energy-ok]
ID 194-195: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.576, -4.566, 0.004, 0.064
ID 195-197: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.843, -4.555, 0.012, 0.072 72.377,  0.459,  5.202, -29.3, 4.1s
ID 196-199: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.714, -4.401, 0.000, 0.072 83.248,  0.284,  6.882, -34.2, 3.9s
ID 197-200: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.874, -4.559, 0.013, 0.070 72.783,  0.453,  5.260, -29.5, 2.3s
ID 198-202: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.774, -4.516, 0.005, 0.087 76.847,  0.390,  5.864, -31.3, 18.6s
ID 199-203: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.774, -4.538, 0.013, 0.065 79.894,  0.341,  6.338, -32.7, 6.0s
ID 200-205: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.592, -4.595, 0.014, 0.066
ID 201-206: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.776, -4.513, 0.001, 0.084 80.256,  0.335,  6.396, -32.9, 26.7s
ID 202-207: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.754, -4.485, 0.011, 0.075 70.760,  0.483,  4.972, -28.6, 40.3s
  Refinement failed; continuing search without refined metrics.
ID 203-208: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.936, -4.557, 0.002, 0.080 [refine-failed]
ID 204-209: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.743, -4.470, 0.013, 0.073 79.535,  0.347,  6.282, -32.5, 10.4s
  Refinement failed; continuing search without refined metrics.
ID 205-211: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.860, -4.490, 0.005, 0.076 [refine-failed]
ID 206-212: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.987, -4.685, 0.004, 0.068  4.243,  0.998,  0.018, -0.2, 12.0s
ID 207-215: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.853, -4.523, 0.011, 0.086 68.331,  0.518,  4.637, -27.5, 4.7s
ID 208-216: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.849, -4.313, 0.004, 0.083 54.471,  0.694,  2.946, -21.3, 4.5s
ID 209-217: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.777, -4.419, 0.009, 0.084 84.535,  0.262,  7.096, -34.8, 4.0s
ID 210-219: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.786, -4.513, 0.005, 0.082 75.762,  0.407,  5.700, -30.8, 57.0s
ID 211-220: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.947, -4.501, 0.026, 0.077 11.088,  0.987,  0.122, -3.0, 40.2s
ID 212-221: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.831, -4.515, 0.003, 0.081 69.091,  0.507,  4.740, -27.8, 3.2s
ID 213-222: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.777, -4.479, 0.000, 0.098 78.835,  0.358,  6.171, -32.2, 3.0s
ID 214-223: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.891, -4.513, 0.021, 0.098 75.083,  0.418,  5.598, -30.5, 5.2s
ID 215-225: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.837, -4.494, 0.004, 0.086 69.950,  0.495,  4.859, -28.2, 8.0s
ID 216-229: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.527, -4.557, 0.025, 0.069
  Refinement failed; continuing search without refined metrics.
ID 217-230: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.844, -4.459, 0.009, 0.065 [refine-failed]
ID 218-231: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.750, -4.556, 0.010, 0.096 89.764,  0.168,  8.001, -37.3, 9.9s
ID 219-232: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.707, -4.491, 0.010, 0.081 89.944,  0.165,  8.033, -37.3, 2.8s
ID 220-235: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.771, -4.516, 0.006, 0.078 77.622,  0.378,  5.983, -31.7, 7.6s
ID 221-236: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.578, -4.411, 0.027, 0.015
ID 222-238: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.919, -4.469, 0.019, 0.066 25.389,  0.933,  0.640, -8.9, 7.0s
ID 223-239: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.596, -4.434, 0.007, 0.084
ID 224-241: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.873, -4.441, 0.004, 0.090 51.750,  0.723,  2.659, -20.1, 3.7s
ID 225-242: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.359, -3.214, 0.200, 0.093
ID 226-244: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.875, -4.481, 0.022, 0.087 59.581,  0.633,  3.525, -23.6, 3.5s
  Refinement failed; continuing search without refined metrics.
ID 227-245: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.889, -4.358, 0.019, 0.072 [refine-failed]
ID 228-246: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.825, -4.474, 0.026, 0.083 66.513,  0.543,  4.393, -26.7, 8.7s
ID 229-247: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.869, -4.541, 0.013, 0.069 57.941,  0.653,  3.334, -22.9, 3.8s
ID 230-249: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.769, -4.515, 0.001, 0.071 72.328,  0.460,  5.195, -29.3, 3.4s
ID 231-251: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.802, -4.512, 0.001, 0.080 71.756,  0.468,  5.113, -29.0, 3.0s
ID 232-253: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.758, -4.513, 0.002, 0.079 74.814,  0.422,  5.558, -30.4, 2.6s
ID 233-254: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.775, -4.514, 0.003, 0.076 72.917,  0.451,  5.280, -29.5, 3.2s
ID 234-255: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.690, -4.416, 0.016, 0.082
ID 235-256: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.642, -4.613, 0.008, 0.038
ID 236-257: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.866, -4.479, 0.002, 0.084 50.302,  0.739,  2.513, -19.5, 3.8s
ID 237-259: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.716, -4.488, 0.021, 0.087 86.634,  0.225,  7.453, -35.8, 1.8s
ID 238-260: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.780, -4.515, 0.000, 0.095 73.994,  0.435,  5.437, -30.0, 11.1s
ID 239-261: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.770, -4.600, 0.018, 0.044 81.529,  0.314,  6.601, -33.5, 49.8s
ID 240-262: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.725, -4.424, 0.012, 0.081 87.419,  0.211,  7.589, -36.2, 48.6s
ID 241-263: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.846, -4.492, 0.006, 0.079 74.262,  0.431,  5.476, -30.2, 4.2s
ID 242-264: * 18  14   81 P-4            9.35 4h 4h 1d 4h 4h 1a ,  vol=408.6 Å³ 0.900, -4.514, 0.010, 0.076 30.075,  0.907,  0.898, -10.8, 5.6s
Metrics: Wr=4.2331, R2=0.9981, Chi2=0.0178, score=-0.1996, accepted=True, E=-4.6845, dE=0.0017
Early stop: excellent solution found.

Final refinement results: Wr=4.2331, R2=0.9981, Chi2=0.0178
Best structure saved to 0510/cifs/Match_Bi8INi8S_81.cif
Accepted solution: spg=81, Wr=4.2331, R2=0.9981, Chi2=0.0178, score=-0.1996, E=-4.6845, dE=0.0017, 
Good fit found early: spg=81, R2=0.9981, Chi2=0.0178, dE_global=0.0017. Stopping search after pair 2/5 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 35.1s
  2) Structure inference: 1h 21m 43.0s
  Total: 1h 29m 18.1s
Best solution: spg=81, Wr=4.2331, R2=0.9981, Chi2=0.0178, score=-0.1996, E=-4.6845, dE=0.0017, 
Return best result in spg=81.
Best inferred-SG score observed: -0.1996