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CuErSi_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuErSi
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9987
Chi20.0129
Rwp/Wr3.5866
Statusaccepted
Valid Structures22
Candidates2288
Total Time13m 07.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs516
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID  1-1: *  3   3   47 Pmmm           7.90 1c 1a 1h ,  vol=54.4 Å³ 0.194, -0.692, 0.107, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID  2-1: *  3   3   47 Pmmm           7.90 1c 1h 1a ,  vol=54.4 Å³ 0.537, -1.716, 0.260, 0.000
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID  3-1: *  3   3   47 Pmmm           7.90 1a 1c 1h ,  vol=54.4 Å³ 0.223, -0.866, 0.097, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
ID  4-1: *  3   3   47 Pmmm           7.90 1a 1h 1c ,  vol=54.4 Å³ 0.416, -1.788, 0.262, 0.000
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 2/516] vol=54.4 Å³, spg=47, dims=   2.066     7.357     3.579: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID  5-1: *  3   3   47 Pmmm           7.90 1c 1a 1h ,  vol=54.4 Å³ 0.194, -0.692, 0.107, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID  6-1: *  3   3   47 Pmmm           7.90 1c 1h 1a ,  vol=54.4 Å³ 0.537, -1.716, 0.260, 0.000
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID  7-1: *  3   3   47 Pmmm           7.90 1a 1c 1h ,  vol=54.4 Å³ 0.223, -0.866, 0.097, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
ID  8-1: *  3   3   47 Pmmm           7.90 1a 1h 1c ,  vol=54.4 Å³ 0.416, -1.788, 0.262, 0.000
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 3/516] vol=54.4 Å³, spg=47, dims=   3.579     7.357     2.066: 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 4/516] vol=54.4 Å³, spg=47, dims=   3.579     2.066     7.357: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID  9-1: *  3   3   47 Pmmm           7.90 1c 1a 1h ,  vol=54.4 Å³ 0.588, -2.471, 0.272, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID 10-1: *  3   3   47 Pmmm           7.90 1c 1h 1a ,  vol=54.4 Å³ 0.190, -0.333, 0.192, 0.000
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']]
ID 11-1: *  3   3   47 Pmmm           7.90 1h 1c 1a ,  vol=54.4 Å³ 0.228, -0.459, 0.196, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]
ID 12-1: *  3   3   47 Pmmm           7.90 1h 1a 1c ,  vol=54.4 Å³ 0.440, -2.518, 0.277, 0.000

[Pair 5/516] vol=54.4 Å³, spg=47, dims=   7.357     3.579     2.066: 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 6/516] vol=54.4 Å³, spg=47, dims=   2.066     3.579     7.357: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID 13-1: *  3   3   47 Pmmm           7.90 1c 1a 1h ,  vol=54.4 Å³ 0.588, -2.471, 0.272, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID 14-1: *  3   3   47 Pmmm           7.90 1c 1h 1a ,  vol=54.4 Å³ 0.190, -0.333, 0.192, 0.000
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']]
ID 15-1: *  3   3   47 Pmmm           7.90 1h 1c 1a ,  vol=54.4 Å³ 0.228, -0.459, 0.196, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]
ID 16-1: *  3   3   47 Pmmm           7.90 1h 1a 1c ,  vol=54.4 Å³ 0.440, -2.518, 0.277, 0.000

[Pair 7/516] vol=108.8 Å³, spg=194, dims=   4.132     7.360: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID 17-1: *  6   2  194 P63/mmc        7.90 2d 2b 2c ,  vol=108.8 Å³ 0.597, -3.076, 0.285, 0.000
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID 18-1: *  6   2  194 P63/mmc        7.90 2d 2c 2b ,  vol=108.8 Å³ 0.530, -3.267, 0.261, 0.000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
ID 19-1: *  6   2  194 P63/mmc        7.90 2b 2d 2c ,  vol=108.8 Å³ 0.391, -3.334, 0.258, 0.000
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']]
ID 20-1: *  6   2  194 P63/mmc        7.90 2b 2a 2c ,  vol=108.8 Å³ 0.574, -2.608, 0.215, 0.000
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID 21-1: *  6   2  194 P63/mmc        7.90 2a 2d 2c ,  vol=108.8 Å³ 0.807, -4.000, 0.128, 0.000 50.446,  0.741,  2.550, -19.6, 9.4s [best-energy-ok]
Metrics: Wr=50.4463, R2=0.7407, Chi2=2.5502, score=-19.5775, accepted=False, E=-4.0002, dE=0.0000

Final refinement results: Wr=50.4463, R2=0.7407, Chi2=2.5502
Best structure saved to 0510/cifs/Match_CuErSi_194.cif
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID 22-1: *  6   2  194 P63/mmc        7.90 2d 2a 2c ,  vol=108.8 Å³ 0.985, -5.362, 0.005, 0.000  3.587,  0.999,  0.013, 0.1, 2.1s [best-energy-ok]
Metrics: Wr=3.5866, R2=0.9987, Chi2=0.0129, score=0.0608, accepted=True, E=-5.3615, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.5866, R2=0.9987, Chi2=0.0129
Best structure saved to 0510/cifs/Match_CuErSi_194.cif
Accepted solution: spg=194, Wr=3.5866, R2=0.9987, Chi2=0.0129, score=0.0608, E=-5.3615, dE=0.0000, 
Good fit found early: spg=194, R2=0.9987, Chi2=0.0129, dE_global=0.0000. Stopping search after pair 7/516 and 11 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 10.0s
  2) Structure inference: 1m 57.4s
  Total: 13m 07.4s
Best solution: spg=194, Wr=3.5866, R2=0.9987, Chi2=0.0129, score=0.0608, E=-5.3615, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.0608