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CuDySi_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuDySi
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9987
Chi20.0136
Rwp/Wr3.617
Statusaccepted
Valid Structures10
Candidates1398
Total Time12m 50.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs316
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

315   5     62    634.5       0.1013   924       18       32.149       3.264     7.477    25.995
316   5     62    634.5       0.1013   996       18       33.378       7.477     3.264    25.995


[Pair 1/316] vol=111.3 Å³, spg=194, dims=   4.148     7.473: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID  1-1: *  6   2  194 P63/mmc        7.58 2d 2b 2c ,  vol=111.3 Å³ 0.577, -2.995, 0.289, 0.000
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID  2-1: *  6   2  194 P63/mmc        7.58 2d 2c 2b ,  vol=111.3 Å³ 0.512, -3.208, 0.258, 0.000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
ID  3-1: *  6   2  194 P63/mmc        7.58 2b 2d 2c ,  vol=111.3 Å³ 0.373, -3.260, 0.257, 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  4-1: *  6   2  194 P63/mmc        7.58 2b 2a 2c ,  vol=111.3 Å³ 0.560, -2.648, 0.238, 0.000
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID  5-1: *  6   2  194 P63/mmc        7.58 2a 2d 2c ,  vol=111.3 Å³ 0.818, -3.995, 0.130, 0.000 12.333,  0.984,  0.158, -3.5, 23.8s [best-energy-ok]
Metrics: Wr=12.3330, R2=0.9845, Chi2=0.1581, score=-3.4881, accepted=False, E=-3.9954, dE=0.0000

Final refinement results: Wr=12.3330, R2=0.9845, Chi2=0.1581
Best structure saved to 0510/cifs/Match_CuDySi_194.cif
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID  6-1: *  6   2  194 P63/mmc        7.58 2d 2a 2c ,  vol=111.3 Å³ 0.985, -5.378, 0.003, 0.000  3.617,  0.999,  0.014, 0.0, 1.7s [best-energy-ok]
Metrics: Wr=3.6170, R2=0.9987, Chi2=0.0136, score=0.0485, accepted=True, E=-5.3777, dE=0.0000

Final refinement results: Wr=3.6170, R2=0.9987, Chi2=0.0136
Best structure saved to 0510/cifs/Match_CuDySi_194.cif
Accepted solution: spg=194, Wr=3.6170, R2=0.9987, Chi2=0.0136, score=0.0485, E=-5.3777, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 6 structures have been explored 
WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']]
ID  7-1: *  6   2  194 P63/mmc        7.58 2d 2c 2a ,  vol=111.3 Å³ 0.797, -4.483, 0.066, 0.000 55.212,  0.689,  3.169, -21.7, 4.4s
Accepted solution: spg=194, Wr=3.6170, R2=0.9987, Chi2=0.0136, score=0.0485, E=-5.3777, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 7 structures have been explored 

[Pair 2/316] vol=55.7 Å³, spg=47, dims=   2.074     7.471     3.593: 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 3/316] vol=55.7 Å³, spg=47, dims=   2.074     3.593     7.471: 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 4/316] vol=55.7 Å³, spg=47, dims=   7.471     2.074     3.593: 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 5/316] vol=55.7 Å³, spg=47, dims=   3.593     2.074     7.471: 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 6/316] vol=55.7 Å³, spg=47, dims=   7.471     3.593     2.074: 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 7/316] vol=55.7 Å³, spg=47, dims=   3.593     7.471     2.074: 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 8/316] vol=111.3 Å³, spg=191, dims=   4.148     7.473: 3 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2e'], ['2c'], ['2d']]
ID  8-1: *  6   3  191 P6/mmm         7.58 2e 2c 2d ,  vol=111.3 Å³ 0.739, -3.800, 0.014, 0.106
ID  9-3: *  6   3  191 P6/mmm         7.58 2e 2c 2d ,  vol=111.3 Å³ 0.739, -3.801, 0.005, 0.098
ID 10-4: *  6   3  191 P6/mmm         7.58 2e 2c 2d ,  vol=111.3 Å³ 0.739, -3.801, 0.005, 0.098
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 18.3s
  2) Structure inference: 1m 31.9s
  Total: 12m 50.2s
Best solution: spg=194, Wr=3.6170, R2=0.9987, Chi2=0.0136, score=0.0485, E=-5.3777, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.0485