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AsNdPd_186

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAsNdPd
Crystal Systemhexagonal
Input SG186
Solved SG194
R20.9905
Chi20.1044
Rwp/Wr9.667
Statusaccepted
Valid Structures10
Candidates2098
Total Time13m 00.4s
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Search Details

Phase 1 SGs156
Phase 2 Pairs501
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

501   6     55    822.0       0.0474   1782      30       44.217      26.221     7.919     3.958


[Pair 1/501] vol=130.7 Å³, spg=194, dims=   4.392     7.825: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']]
WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']]
WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']]
WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']]
WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']]
WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']]
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID  1-1: *  6   2  194 P63/mmc        8.27 2a 2d 2c ,  vol=130.7 Å³ 0.946, -5.151, 0.080, 0.000 23.023,  0.946,  0.592, -7.9, 10.8s [best-energy-ok]
Metrics: Wr=23.0228, R2=0.9461, Chi2=0.5920, score=-7.9084, accepted=False, E=-5.1507, dE=0.0000

Final refinement results: Wr=23.0228, R2=0.9461, Chi2=0.5920
Best structure saved to 0510/cifs/Match_AsNdPd_194.cif
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID  2-1: *  6   2  194 P63/mmc        8.27 2d 2a 2c ,  vol=130.7 Å³ 0.986, -6.062, 0.001, 0.000  9.667,  0.991,  0.104, -2.4, 2.4s [best-energy-ok]
Metrics: Wr=9.6670, R2=0.9905, Chi2=0.1044, score=-2.4019, accepted=True, E=-6.0624, dE=0.0000

Final refinement results: Wr=9.6670, R2=0.9905, Chi2=0.1044
Best structure saved to 0510/cifs/Match_AsNdPd_194.cif
Accepted solution: spg=194, Wr=9.6670, R2=0.9905, Chi2=0.1044, score=-2.4019, E=-6.0624, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 2 structures have been explored 
WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']]
ID  3-1: *  6   2  194 P63/mmc        8.27 2d 2c 2a ,  vol=130.7 Å³ 0.982, -4.957, 0.120, 0.000 14.720,  0.978,  0.242, -4.5, 2.1s
Accepted solution: spg=194, Wr=9.6670, R2=0.9905, Chi2=0.1044, score=-2.4019, E=-6.0624, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 3 structures have been explored 

[Pair 2/501] vol=65.4 Å³, spg=47, dims=   3.805     2.196     7.822: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 3/501] vol=65.4 Å³, spg=47, dims=   2.196     3.805     7.822: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 4/501] vol=65.4 Å³, spg=47, dims=   3.805     7.822     2.196: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 5/501] vol=65.4 Å³, spg=47, dims=   2.196     7.822     3.805: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 6/501] vol=65.4 Å³, spg=47, dims=   7.822     3.805     2.196: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 7/501] vol=65.4 Å³, spg=47, dims=   7.822     2.196     3.805: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 8/501] vol=130.7 Å³, spg=191, dims=   4.392     7.825: 3 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2e'], ['2c'], ['2d']]
ID  4-1: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.945, -4.293, 0.013, 0.139 23.283,  0.945,  0.605, -8.0, 3.4s
ID  5-3: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.943, -4.290, 0.010, 0.251 23.681,  0.943,  0.626, -8.2, 3.5s
ID  6-4: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.943, -4.290, 0.010, 0.251 23.681,  0.943,  0.626, -8.2, 3.5s
ID  7-5: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.945, -4.293, 0.013, 0.139 23.283,  0.945,  0.605, -8.0, 3.6s
ID  8-6: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.945, -4.293, 0.019, 0.093 15.835,  0.975,  0.280, -4.9, 3.9s
ID  9-7: *  6   3  191 P6/mmm         8.27 2e 2c 2d ,  vol=130.7 Å³ 0.945, -4.293, 0.019, 0.093 15.835,  0.975,  0.280, -4.9, 3.7s
WP #2: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['2e'], ['2d']]
ID 10-3: *  6   3  191 P6/mmm         8.27 2c 2e 2d ,  vol=130.7 Å³ 0.984, -5.551, 0.033, 0.069 11.286,  0.987,  0.142, -3.1, 2.9s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 07.6s
  2) Structure inference: 1m 52.9s
  Total: 13m 00.4s
Best solution: spg=194, Wr=9.6670, R2=0.9905, Chi2=0.1044, score=-2.4019, E=-6.0624, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: -2.4019