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AsMnPd_189

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAsMnPd
Crystal Systemhexagonal
Input SG189
Solved SG157
R20.9986
Chi20.0247
Rwp/Wr3.6363
Statusaccepted
Valid Structures136
Candidates587
Total Time30m 32.9s
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Search Details

Phase 1 SGs158
Phase 2 Pairs121
Refined Structures49
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 68-3: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.589, -6.005, 0.070, 0.065
ID 69-5: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.585, -5.892, 0.076, 0.496
ID 70-6: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.589, -6.005, 0.069, 0.061
ID 71-7: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.599, -5.998, 0.077, 0.252
ID 72-8: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.585, -5.892, 0.076, 0.496
ID 73-9: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.611, -5.936, 0.084, 0.480
ID 74-10: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.583, -6.001, 0.066, 0.389
ID 75-11: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.583, -6.001, 0.066, 0.389
ID 76-12: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.585, -5.892, 0.076, 0.496
ID 77-13: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.589, -6.005, 0.069, 0.061
ID 78-14: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.589, -6.005, 0.069, 0.061
ID 79-15: *  3   6   25 Pmm2           5.42 1a 1d 1c ,  vol=72.4 Å³ 0.585, -6.004, 0.060, 0.093
WP #2: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c'], ['1d']]
ID 80-1: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.612, -6.046, 0.036, 0.140
ID 81-2: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.611, -6.042, 0.038, 0.370
ID 82-3: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.638, -5.913, 0.039, 0.057
ID 83-5: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.610, -6.041, 0.044, 0.382
ID 84-6: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.612, -6.046, 0.037, 0.071
ID 85-7: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.611, -6.042, 0.038, 0.370
ID 86-8: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.610, -6.041, 0.044, 0.382
ID 87-9: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.612, -6.046, 0.036, 0.140
ID 88-10: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.610, -6.041, 0.038, 0.408
ID 89-11: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.610, -6.041, 0.038, 0.408
ID 90-12: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.610, -6.041, 0.044, 0.382
ID 91-13: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.612, -6.046, 0.037, 0.071
ID 92-14: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.612, -6.046, 0.037, 0.071
ID 93-15: *  3   6   25 Pmm2           5.42 1a 1c 1d ,  vol=72.4 Å³ 0.611, -6.046, 0.042, 0.100
WP #3: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1c'], ['1a'], ['1d']]
ID 94-1: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.616, -6.051, 0.033, 0.073
ID 95-2: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.697, -5.988, 0.093, 0.061
ID 96-3: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.611, -6.051, 0.035, 0.065
ID 97-5: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.612, -6.051, 0.035, 0.048
ID 98-6: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.696, -5.988, 0.094, 0.089
ID 99-7: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.697, -5.988, 0.093, 0.061
ID 100-8: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.612, -6.051, 0.035, 0.048
ID 101-9: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.616, -6.051, 0.033, 0.073
ID 102-10: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.697, -5.988, 0.093, 0.030
ID 103-11: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.697, -5.988, 0.093, 0.030
ID 104-12: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.612, -6.051, 0.035, 0.048
ID 105-13: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.696, -5.988, 0.094, 0.089
ID 106-14: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.696, -5.988, 0.094, 0.089
ID 107-15: *  3   6   25 Pmm2           5.42 1c 1a 1d ,  vol=72.4 Å³ 0.616, -6.051, 0.034, 0.058

[Pair 11/121] vol=144.7 Å³, spg=157, dims=   6.675     3.751: 3 WP choices.
WP #1: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['3c'], ['2b', '1a']]
ID 108-4: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.945, -6.458, 0.020, 0.091 12.266,  0.984,  0.281, -3.5, 2.0s [best-energy-ok]
ID 109-6: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.754, -6.366, 0.048, 0.087 65.085,  0.561,  7.917, -26.8, 1.5s
ID 110-7: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.947, -6.457, 0.021, 0.075 11.243,  0.987,  0.236, -3.1, 2.1s [best-energy-ok]
ID 111-8: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.945, -6.458, 0.020, 0.077 12.875,  0.983,  0.310, -3.7, 2.2s
ID 112-9: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.790, -6.319, 0.020, 0.088 60.871,  0.616,  6.924, -24.8, 10.4s
ID 113-13: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.946, -6.458, 0.020, 0.069 11.366,  0.987,  0.241, -3.1, 2.0s
ID 114-14: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.749, -6.365, 0.046, 0.081 65.506,  0.556,  8.019, -27.0, 1.7s
ID 115-19: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.765, -6.366, 0.049, 0.047 63.576,  0.582,  7.554, -26.1, 1.6s
ID 116-23: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.947, -6.458, 0.020, 0.073 11.265,  0.987,  0.237, -3.1, 2.9s
ID 117-24: *  9   8  157 P31m           8.13 3c 3c 2b 1a ,  vol=144.7 Å³ 0.725, -6.362, 0.046, 0.091 67.441,  0.529,  8.500, -27.9, 11.2s
Metrics: Wr=11.2427, R2=0.9869, Chi2=0.2362, score=-3.0640, accepted=False, E=-6.4568, dE=0.0012

Final refinement results: Wr=11.2427, R2=0.9869, Chi2=0.2362
Best structure saved to 0510/cifs/Match_AsMnPd_157.cif
Excellent r2 fit (not strictly accepted: R2=0.9869, Chi2=0.2362, dE_global=0.0012) for spg=157. Will finish remaining WPs for pair 11, then stop.
WP #2: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['2b', '1a'], ['3c']]
ID 118-4: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.924, -6.408, 0.003, 0.066 16.603,  0.971,  0.515, -5.3, 4.0s [best-energy-ok]
ID 119-5: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.890, -6.404, 0.040, 0.481  8.055,  0.993,  0.121, -1.8, 3.3s [best-energy-ok]
ID 120-8: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.954, -6.317, 0.029, 0.162  7.502,  0.994,  0.105, -1.5, 2.8s
ID 121-9: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.849, -6.412, 0.044, 0.092 52.654,  0.713,  5.181, -21.0, 1.3s
ID 122-13: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.918, -6.407, 0.004, 0.070 13.699,  0.981,  0.351, -4.1, 3.2s
ID 123-14: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.865, -6.412, 0.044, 0.063 50.599,  0.735,  4.785, -20.1, 1.2s
ID 124-16: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.921, -6.407, 0.004, 0.099 60.775,  0.618,  6.903, -24.8, 11.6s
ID 125-17: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.853, -6.412, 0.046, 0.077 51.327,  0.727,  4.923, -20.4, 1.1s
ID 126-24: *  9   8  157 P31m           8.13 3c 2b 1a 3c ,  vol=144.7 Å³ 0.912, -6.406, 0.002, 0.098 22.215,  0.949,  0.922, -7.6, 25.4s
Metrics: Wr=8.0548, R2=0.9933, Chi2=0.1212, score=-1.7562, accepted=False, E=-6.4042, dE=0.0538

Final refinement results: Wr=8.0548, R2=0.9933, Chi2=0.1212
Best structure saved to 0510/cifs/Match_AsMnPd_157.cif
WP #3: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['2b', '1a'], ['3c'], ['3c']]
ID 127-3: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.949, -6.537, 0.023, 0.065 14.108,  0.979,  0.372, -4.2, 3.3s [best-energy-ok]
ID 128-6: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.950, -6.537, 0.023, 0.075 12.460,  0.984,  0.290, -3.6, 2.8s [best-energy-ok]
ID 129-7: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.986, -6.578, 0.001, 0.084  6.977,  0.995,  0.091, -1.3, 2.3s [best-energy-ok]
ID 130-8: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.987, -6.577, 0.002, 0.092  3.931,  0.998,  0.029, -0.1, 2.7s [best-energy-ok]
ID 131-9: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.683, -6.351, 0.061, 0.098
ID 132-14: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.949, -6.537, 0.023, 0.084 17.791,  0.967,  0.592, -5.8, 2.5s
ID 133-15: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.986, -6.578, 0.001, 0.097  4.025,  0.998,  0.030, -0.1, 2.7s
ID 134-17: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.987, -6.577, 0.001, 0.100  3.944,  0.998,  0.029, -0.1, 2.7s
ID 135-18: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.986, -6.578, 0.001, 0.073  3.636,  0.999,  0.025, 0.0, 3.0s [best-energy-ok]
ID 136-24: *  9   8  157 P31m           8.13 2b 1a 3c 3c ,  vol=144.7 Å³ 0.951, -6.537, 0.023, 0.097 12.810,  0.983,  0.307, -3.7, 2.7s
Metrics: Wr=3.6363, R2=0.9986, Chi2=0.0247, score=0.0385, accepted=True, E=-6.5776, dE=0.0005
Early stop: excellent solution found.

Final refinement results: Wr=3.6363, R2=0.9986, Chi2=0.0247
Best structure saved to 0510/cifs/Match_AsMnPd_157.cif
Accepted solution: spg=157, Wr=3.6363, R2=0.9986, Chi2=0.0247, score=0.0385, E=-6.5776, dE=0.0005, 
Good fit found early: spg=157, R2=0.9986, Chi2=0.0247, dE_global=0.0005. Stopping search after pair 11/121 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 09.3s
  2) Structure inference: 19m 23.6s
  Total: 30m 32.9s
Best solution: spg=157, Wr=3.6363, R2=0.9986, Chi2=0.0247, score=0.0385, E=-6.5776, dE=0.0005, 
Return best result in spg=157.
Best inferred-SG score observed: 0.0385