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AsPdSb_198

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAsPdSb
Crystal Systemcubic
Input SG198
Solved SG19
R20.999
Chi20.022
Rwp/Wr3.1563
Statusaccepted
Valid Structures471
Candidates2535
Total Time2h 5m 41.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs631
Refined Structures92
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 408-4: *  6   5   47 Pmmm           7.96 2r 2t 1d 1a ,  vol=126.4 Å³ 0.630, -3.257, 0.246, 0.058
WP #5: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1h', '1f'], ['1e', '1d']]
ID 409-3: *  6   4   47 Pmmm           7.96 2q 1h 1f 1e 1d ,  vol=126.4 Å³ 0.461, -3.078, 0.248, 0.060
ID 410-4: *  6   4   47 Pmmm           7.96 2q 1h 1f 1e 1d ,  vol=126.4 Å³ 0.461, -3.078, 0.248, 0.060
WP #6: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1e', '1d'], ['1h', '1f']]
WP #7: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['2q'], ['1e', '1d']]
ID 411-3: *  6   4   47 Pmmm           7.96 1h 1f 2q 1e 1d ,  vol=126.4 Å³ 0.499, -2.966, 0.269, 0.023
ID 412-4: *  6   4   47 Pmmm           7.96 1h 1f 2q 1e 1d ,  vol=126.4 Å³ 0.499, -2.966, 0.269, 0.023
WP #8: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['1e', '1d'], ['2q']]
ID 413-3: *  6   4   47 Pmmm           7.96 1h 1f 1e 1d 2q ,  vol=126.4 Å³ 0.496, -3.134, 0.294, 0.071
ID 414-4: *  6   4   47 Pmmm           7.96 1h 1f 1e 1d 2q ,  vol=126.4 Å³ 0.496, -3.134, 0.294, 0.071
WP #9: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['2q'], ['1h', '1f']]
WP #10: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['1h', '1f'], ['2q']]

[Pair 24/631] vol=126.4 Å³, spg=47, dims=   4.471     6.325     4.471: 10 WP choices.
WP #1: spg=47, count=9, dof=3, n_wps=3, wyckoff=[['2t'], ['2t'], ['2t']]
WP #2: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1d', '1a'], ['2r'], ['2t']]
WP #3: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['1d', '1a'], ['2t']]
WP #4: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['2t'], ['1d', '1a']]
ID 415-3: *  6   5   47 Pmmm           7.96 2r 2t 1d 1a ,  vol=126.4 Å³ 0.442, -3.371, 0.262, 0.098
ID 416-4: *  6   5   47 Pmmm           7.96 2r 2t 1d 1a ,  vol=126.4 Å³ 0.442, -3.371, 0.262, 0.098
WP #5: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1h', '1f'], ['1e', '1d']]
ID 417-3: *  6   4   47 Pmmm           7.96 2q 1h 1f 1e 1d ,  vol=126.4 Å³ 0.461, -3.078, 0.248, 0.060
ID 418-4: *  6   4   47 Pmmm           7.96 2q 1h 1f 1e 1d ,  vol=126.4 Å³ 0.461, -3.078, 0.248, 0.060
WP #6: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1e', '1d'], ['1h', '1f']]
WP #7: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['2q'], ['1e', '1d']]
ID 419-3: *  6   4   47 Pmmm           7.96 1h 1f 2q 1e 1d ,  vol=126.4 Å³ 0.499, -2.966, 0.269, 0.023
ID 420-4: *  6   4   47 Pmmm           7.96 1h 1f 2q 1e 1d ,  vol=126.4 Å³ 0.499, -2.966, 0.269, 0.023
WP #8: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['1e', '1d'], ['2q']]
ID 421-3: *  6   4   47 Pmmm           7.96 1h 1f 1e 1d 2q ,  vol=126.4 Å³ 0.496, -3.134, 0.294, 0.071
ID 422-4: *  6   4   47 Pmmm           7.96 1h 1f 1e 1d 2q ,  vol=126.4 Å³ 0.496, -3.134, 0.294, 0.071
WP #9: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['2q'], ['1h', '1f']]
WP #10: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['1h', '1f'], ['2q']]

[Pair 25/631] vol=252.8 Å³, spg=19, dims=   6.322     6.323     6.325: 1 WP choices.
WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']]
ID 423-1: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.814, -4.661, 0.071, 0.074 54.330,  0.698,  6.520, -22.0, 33.8s
ID 424-2: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.662, -4.926, 0.007, 0.084
ID 425-3: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.786, -4.869, 0.006, 0.072 61.156,  0.617,  8.261, -25.2, 1.5s [best-energy-ok]
ID 426-4: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.704, -4.935, 0.005, 0.061 69.025,  0.512, 10.523, -28.9, 2.1s
ID 427-5: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.802, -4.850, 0.002, 0.069 59.080,  0.642,  7.710, -24.2, 1.3s [best-energy-ok]
ID 428-6: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.370, -4.884, 0.011, 0.071
ID 429-7: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.799, -4.876, 0.020, 0.081 59.173,  0.641,  7.734, -24.3, 1.4s
ID 430-8: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.836, -4.922, 0.019, 0.079 53.104,  0.711,  6.229, -21.4, 1.6s [best-energy-ok]
ID 431-9: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.701, -4.935, 0.005, 0.089 68.698,  0.516, 10.424, -28.8, 1.5s
ID 432-10: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.699, -4.936, 0.005, 0.069
ID 433-11: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.919, -4.888, 0.012, 0.085  3.328,  0.999,  0.024, 0.2, 5.0s [best-energy-ok]
ID 434-12: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.987, -4.974, 0.006, 0.063  3.156,  0.999,  0.022, 0.2, 4.2s [best-energy-ok]
ID 435-13: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.671, -4.927, 0.007, 0.080
ID 436-14: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.834, -4.820, 0.045, 0.079 55.097,  0.689,  6.705, -22.3, 3.7s
ID 437-15: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.701, -4.936, 0.004, 0.080 68.772,  0.515, 10.446, -28.8, 1.8s
ID 438-16: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.762, -4.831, 0.001, 0.085 62.594,  0.599,  8.654, -25.9, 2.0s
ID 439-17: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.828, -4.887, 0.001, 0.079 52.585,  0.717,  6.108, -21.2, 2.0s
ID 440-18: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.713, -4.935, 0.005, 0.069 67.787,  0.529, 10.149, -28.4, 1.8s
ID 441-19: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.460, -4.882, 0.011, 0.078
ID 442-20: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.786, -4.868, 0.007, 0.098 60.620,  0.623,  8.117, -24.9, 1.5s
ID 443-21: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.587, -4.527, 0.074, 0.096
ID 444-22: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.982, -4.975, 0.004, 0.082  3.335,  0.999,  0.025, 0.2, 5.4s
ID 445-23: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.702, -4.936, 0.005, 0.063 68.748,  0.516, 10.439, -28.8, 1.7s
ID 446-24: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.782, -4.855, 0.011, 0.097 61.843,  0.608,  8.447, -25.5, 1.3s
ID 447-25: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.697, -4.936, 0.004, 0.066
ID 448-26: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.845, -4.921, 0.019, 0.060 51.453,  0.729,  5.847, -20.7, 1.3s
ID 449-27: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.668, -4.929, 0.007, 0.086
ID 450-28: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.740, -4.870, 0.006, 0.080 63.542,  0.586,  8.918, -26.3, 1.7s
ID 451-29: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.785, -4.868, 0.004, 0.087 61.406,  0.614,  8.328, -25.3, 1.8s
ID 452-30: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.704, -4.936, 0.005, 0.071 68.441,  0.520, 10.346, -28.7, 2.7s
ID 453-31: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.706, -4.936, 0.004, 0.062 68.490,  0.519, 10.361, -28.7, 2.1s
ID 454-32: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.666, -4.929, 0.007, 0.052
ID 455-33: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.622, -4.723, 0.056, 0.080
ID 456-34: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.506, -4.533, 0.069, 0.212
ID 457-35: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.755, -4.871, 0.007, 0.062 63.970,  0.581,  9.038, -26.5, 1.9s
ID 458-36: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.981, -4.975, 0.004, 0.081  3.162,  0.999,  0.022, 0.2, 4.2s
ID 459-37: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.593, -4.712, 0.074, 0.059
ID 460-38: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.401, -4.884, 0.010, 0.049
ID 461-40: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.668, -4.929, 0.008, 0.076
ID 462-41: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.600, -4.710, 0.074, 0.066
ID 463-42: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.906, -4.871, 0.011, 0.268  3.641,  0.999,  0.029, 0.0, 4.9s
ID 464-43: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.830, -4.888, 0.002, 0.093 52.502,  0.718,  6.088, -21.1, 1.4s
ID 465-44: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.798, -4.922, 0.016, 0.085 58.681,  0.647,  7.606, -24.0, 1.4s
ID 466-45: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.918, -4.888, 0.012, 0.071  3.539,  0.999,  0.028, 0.1, 5.2s
ID 467-47: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.692, -4.935, 0.006, 0.056
ID 468-48: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.785, -4.868, 0.004, 0.088 61.397,  0.614,  8.326, -25.3, 1.4s
ID 469-50: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.734, -4.870, 0.006, 0.093 63.794,  0.583,  8.989, -26.4, 10.3s
ID 470-52: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.836, -4.882, 0.001, 0.076 51.526,  0.728,  5.864, -20.7, 1.5s
ID 471-53: * 12  12   19 P212121        7.96 4a 4a 4a ,  vol=252.8 Å³ 0.693, -4.934, 0.006, 0.096
Metrics: Wr=3.1563, R2=0.9990, Chi2=0.0220, score=0.2316, accepted=True, E=-4.9740, dE=0.0013
Early stop: excellent solution found.

Final refinement results: Wr=3.1563, R2=0.9990, Chi2=0.0220
Best structure saved to 0510/cifs/Match_AsPdSb_19.cif
Accepted solution: spg=19, Wr=3.1563, R2=0.9990, Chi2=0.0220, score=0.2316, E=-4.9740, dE=0.0013, 
Good fit found early: spg=19, R2=0.9990, Chi2=0.0220, dE_global=0.0013. Stopping search after pair 25/631 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 43.0s
  2) Structure inference: 1h 52m 58.1s
  Total: 2h 5m 41.2s
Best solution: spg=19, Wr=3.1563, R2=0.9990, Chi2=0.0220, score=0.2316, E=-4.9740, dE=0.0013, 
Return best result in spg=19.
Best inferred-SG score observed: 0.2316