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Mn8Nb3Si_156

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMn8Nb3Si
Crystal Systemtrigonal
Input SG156
Solved SG20
R20.9944
Chi20.1316
Rwp/Wr7.3365
Statusbest_result
Valid Structures74
Candidates106
Total Time1h 25m 05.3s
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Search Details

Phase 1 SGs145
Phase 2 Pairs70
Refined Structures60
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Best structure saved to 0510/cifs/Match_Mn8Nb3Si_72.cif

[Pair 8/70] vol=615.0 Å³, spg=72, dims=   4.765    15.642     8.251: 1 WP choices.
WP #1: spg=72, count=3, dof=9, n_wps=6, wyckoff=[['16k', '8j', '8j'], ['8j', '4b'], ['4a']]
ID 17-5: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.917, -8.993, 0.036, 0.098 51.071,  0.730,  6.379, -20.6, 6.5s [best-energy-ok]
ID 18-8: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.748, -9.011, 0.039, 0.084 78.803,  0.356, 15.187, -34.0, 2.7s
ID 19-19: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.864, -8.989, 0.031, 0.070 58.390,  0.647,  8.338, -24.1, 6.9s
ID 20-60: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.857, -8.952, 0.055, 0.064 80.189,  0.333, 15.726, -34.7, 5.3s
ID 21-63: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.915, -8.993, 0.039, 0.095 51.399,  0.726,  6.461, -20.8, 8.5s
ID 22-68: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.919, -8.993, 0.038, 0.058 35.869,  0.867,  3.147, -13.7, 50.9s [best-energy-ok]
ID 23-70: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.916, -8.993, 0.037, 0.061 50.382,  0.737,  6.208, -20.3, 13.0s
ID 24-72: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.914, -8.993, 0.039, 0.087 51.815,  0.722,  6.566, -21.0, 8.8s
ID 25-76: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.903, -8.936, 0.036, 0.089 55.412,  0.682,  7.510, -22.6, 35.7s
ID 26-80: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.761, -9.013, 0.038, 0.082 77.943,  0.370, 14.858, -33.6, 2.6s
ID 27-81: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.755, -9.011, 0.038, 0.087 77.518,  0.377, 14.696, -33.4, 4.0s
ID 28-83: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.860, -8.951, 0.055, 0.080 79.921,  0.338, 15.621, -34.6, 6.4s
Metrics: Wr=35.8693, R2=0.8666, Chi2=3.1466, score=-13.6772, accepted=False, E=-8.9925, dE=0.0201

Final refinement results: Wr=35.8693, R2=0.8666, Chi2=3.1466
Best structure saved to 0510/cifs/Match_Mn8Nb3Si_72.cif

[Pair 9/70] vol=615.0 Å³, spg=72, dims=   8.251    15.642     4.765: 1 WP choices.
WP #1: spg=72, count=3, dof=9, n_wps=6, wyckoff=[['16k', '8j', '8j'], ['8j', '4b'], ['4a']]
ID 29-5: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.729, -8.902, 0.073, 0.092 78.442,  0.362, 15.049, -33.8, 33.3s
ID 30-8: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.819, -8.568, 0.116, 0.079 77.091,  0.384, 14.535, -33.2, 12.8s
ID 31-19: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.617, -8.818, 0.067, 0.094
ID 32-60: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.555, -8.890, 0.069, 0.060
ID 33-83: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.752, -8.803, 0.079, 0.078 79.347,  0.347, 15.398, -34.3, 9.0s
ID 34-94: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.896, -8.844, 0.086, 0.085 50.748,  0.733,  6.298, -20.5, 4.6s

[Pair 10/70] vol=615.0 Å³, spg=72, dims=  15.642     8.251     4.765: 1 WP choices.
WP #1: spg=72, count=3, dof=9, n_wps=6, wyckoff=[['16k', '8j', '8j'], ['8j', '4b'], ['4a']]
ID 35-9: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.730, -8.671, 0.141, 0.084 89.188,  0.175, 19.454, -39.3, 11.6s
ID 36-29: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.815, -8.570, 0.121, 0.050 77.822,  0.372, 14.812, -33.5, 5.6s
ID 37-44: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.883, -8.731, 0.077, 0.093 58.554,  0.645,  8.385, -24.1, 11.2s
ID 38-59: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.635, -8.737, 0.096, 0.090
ID 39-69: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.622, -8.741, 0.083, 0.075
ID 40-72: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.821, -8.565, 0.117, 0.096 76.959,  0.386, 14.485, -33.1, 31.3s
ID 41-90: * 48  12   72 Ibam           8.06 16k 8j 8j 8j 4b 4a ,  vol=615.0 Å³ 0.605, -8.785, 0.081, 0.075

[Pair 11/70] vol=307.5 Å³, spg=186, dims=   4.765    15.641: 1 WP choices.
WP #1: spg=186, count=7, dof=9, n_wps=6, wyckoff=[['6c', '6c', '2b', '2a'], ['6c'], ['2b']]

[Pair 12/70] vol=615.0 Å³, spg=51, dims=   8.251    15.642     4.765: 1 WP choices.
WP #1: spg=51, count=1, dof=23, n_wps=15, wyckoff=[['4j', '4j', '4j', '4j', '4i', '4i', '2f', '2e', '2e', '2b'], ['4j', '4j', '2f', '2f'], ['4i']]

[Pair 13/70] vol=307.5 Å³, spg=194, dims=   4.765    15.641: 4 WP choices.
WP #1: spg=194, count=1, dof=3, n_wps=6, wyckoff=[['12k', '2c', '2a'], ['4f', '2b'], ['2d']]
ID 42-1: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2b 2d ,  vol=307.5 Å³ 0.844, -8.832, 0.122, 0.084 68.889,  0.508, 11.606, -29.1, 3.5s
ID 43-5: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2b 2d ,  vol=307.5 Å³ 0.844, -8.831, 0.122, 0.096 68.929,  0.507, 11.620, -29.1, 3.8s
ID 44-21: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2b 2d ,  vol=307.5 Å³ 0.845, -8.831, 0.122, 0.092 68.798,  0.509, 11.576, -29.1, 2.6s
WP #2: spg=194, count=2, dof=3, n_wps=6, wyckoff=[['12k', '2c', '2a'], ['4f', '2d'], ['2b']]
ID 45-1: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2d 2b ,  vol=307.5 Å³ 0.425, -5.345, 0.052, 0.071
ID 46-5: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2d 2b ,  vol=307.5 Å³ 0.755, -8.395, 0.197, 0.048
ID 47-21: * 24   5  194 P63/mmc        8.06 12k 2c 2a 4f 2d 2b ,  vol=307.5 Å³ 0.755, -8.395, 0.197, 0.023
WP #3: spg=194, count=5, dof=3, n_wps=6, wyckoff=[['12k', '2b', '2a'], ['4f', '2d'], ['2c']]
ID 48-5: * 24   5  194 P63/mmc        8.06 12k 2b 2a 4f 2d 2c ,  vol=307.5 Å³ 0.791, -8.498, 0.203, 0.085 74.844,  0.419, 13.700, -32.0, 5.2s
ID 49-9: * 24   5  194 P63/mmc        8.06 12k 2b 2a 4f 2d 2c ,  vol=307.5 Å³ 0.791, -8.497, 0.204, 0.288 74.843,  0.419, 13.700, -32.0, 4.7s
ID 50-21: * 24   5  194 P63/mmc        8.06 12k 2b 2a 4f 2d 2c ,  vol=307.5 Å³ 0.791, -8.498, 0.203, 0.078 75.068,  0.416, 13.782, -32.2, 5.4s
WP #4: spg=194, count=9, dof=3, n_wps=6, wyckoff=[['12k', '2c', '2b'], ['4f', '2d'], ['2a']]
ID 51-5: * 24   5  194 P63/mmc        8.06 12k 2c 2b 4f 2d 2a ,  vol=307.5 Å³ 0.764, -8.446, 0.190, 0.087
ID 52-21: * 24   5  194 P63/mmc        8.06 12k 2c 2b 4f 2d 2a ,  vol=307.5 Å³ 0.764, -8.446, 0.191, 0.051

[Pair 14/70] vol=615.0 Å³, spg=20, dims=   8.251     4.765    15.642: 1 WP choices.
WP #1: spg=20, count=1, dof=17, n_wps=7, wyckoff=[['8c', '8c', '8c', '8c'], ['8c', '4a'], ['4b']]
ID 53-3: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.824, -9.070, 0.010, 0.078 78.776,  0.357, 15.177, -34.0, 10.3s [best-energy-ok]
ID 54-5: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.862, -9.091, 0.018, 0.076 88.000,  0.197, 18.939, -38.7, 2.8s
ID 55-13: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.849, -9.081, 0.035, 0.080 84.418,  0.261, 17.429, -36.9, 20.9s
ID 56-16: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.863, -9.022, 0.046, 0.096 76.915,  0.387, 14.469, -33.1, 2.9s [best-energy-ok]
ID 57-29: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.954, -9.097, 0.031, 0.088 10.124,  0.989,  0.251, -2.6, 6.2s [best-energy-ok]
ID 58-35: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.849, -9.089, 0.017, 0.093 85.324,  0.245, 17.805, -37.3, 4.9s
ID 59-39: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.779, -9.098, 0.025, 0.076 79.676,  0.342, 15.526, -34.5, 26.7s
ID 60-45: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.847, -9.067, 0.011, 0.078 81.887,  0.305, 16.399, -35.6, 3.3s
ID 61-49: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.952, -9.125, 0.031, 0.083  8.811,  0.992,  0.190, -2.1, 6.7s [best-energy-ok]
ID 62-50: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.834, -9.046, 0.029, 0.089 88.733,  0.184, 19.256, -39.1, 8.3s
ID 63-53: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.650, -8.942, 0.040, 0.085
ID 64-56: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.747, -8.771, 0.062, 0.092 92.008,  0.122, 20.704, -40.8, 4.7s
ID 65-57: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.586, -8.743, 0.117, 0.093
ID 66-95: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.952, -9.123, 0.032, 0.079  7.336,  0.994,  0.132, -1.5, 5.6s [best-energy-ok]
ID 67-109: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.811, -8.974, 0.021, 0.073 79.252,  0.349, 15.361, -34.2, 11.1s
ID 68-115: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.954, -9.098, 0.031, 0.095 52.880,  0.710,  6.839, -21.5, 3.9s
ID 69-120: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.804, -9.099, 0.029, 0.061 80.335,  0.331, 15.784, -34.8, 21.8s
ID 70-126: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.867, -8.927, 0.019, 0.057 87.499,  0.206, 18.725, -38.4, 2.3s
ID 71-138: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.794, -8.942, 0.055, 0.088 91.764,  0.127, 20.594, -40.6, 3.9s
ID 72-140: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.910, -9.009, 0.058, 0.059 85.036,  0.250, 17.685, -37.2, 2.7s
ID 73-141: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.908, -9.071, 0.018, 0.096 74.365,  0.427, 13.525, -31.8, 2.1s
ID 74-147: * 48  20   20 C2221          8.06 8c 8c 8c 8c 8c 4a 4b ,  vol=615.0 Å³ 0.793, -9.097, 0.034, 0.084 80.117,  0.334, 15.698, -34.7, 2.9s
Metrics: Wr=7.3365, R2=0.9944, Chi2=0.1316, score=-1.4693, accepted=False, E=-9.1226, dE=0.0019

Final refinement results: Wr=7.3365, R2=0.9944, Chi2=0.1316
Best structure saved to 0510/cifs/Match_Mn8Nb3Si_20.cif
Excellent r2 fit (not strictly accepted: R2=0.9944, Chi2=0.1316, dE_global=0.0019) for spg=20. Will finish remaining WPs for pair 14, then stop.
Stopping after pair 14/70 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 14.2s
  2) Structure inference: 1h 20m 51.0s
  Total: 1h 25m 05.3s
No acceptance; return best result in spg=20
Best inferred-SG score observed: -1.4693