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EuPPd_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEuPPd
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9896
Chi20.1058
Rwp/Wr10.092
Statusaccepted
Valid Structures10
Candidates3432
Total Time18m 04.5s
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Search Details

Phase 1 SGs160
Phase 2 Pairs858
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 1/858] vol=62.9 Å³, spg=47, dims=   3.602     2.080     8.398: 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 2/858] vol=62.9 Å³, spg=47, dims=   3.602     8.398     2.080: 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']]
ID  1-1: *  3   3   47 Pmmm           7.64 1c 1h 1a ,  vol=62.9 Å³ 0.257, 13.483, 0.098, 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']]
ID  2-1: *  3   3   47 Pmmm           7.64 1a 1h 1c ,  vol=62.9 Å³ 0.257, 13.538, 0.142, 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 3/858] vol=62.9 Å³, spg=47, dims=   2.080     3.602     8.398: 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 4/858] vol=62.9 Å³, spg=47, dims=   2.080     8.398     3.602: 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 5/858] vol=62.9 Å³, spg=47, dims=   8.398     3.602     2.080: 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']]
ID  3-1: *  3   3   47 Pmmm           7.64 1c 1h 1a ,  vol=62.9 Å³ 0.257, 13.483, 0.098, 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']]
ID  4-1: *  3   3   47 Pmmm           7.64 1a 1h 1c ,  vol=62.9 Å³ 0.257, 13.538, 0.142, 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 6/858] vol=62.9 Å³, spg=47, dims=   8.398     2.080     3.602: 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 7/858] vol=125.8 Å³, spg=194, dims=   4.159     8.397: 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']]
ID  5-1: *  6   2  194 P63/mmc        7.64 2c 2b 2a ,  vol=125.8 Å³ 0.825, -6.457, 0.250, 0.000 52.852,  0.715,  2.900, -20.6, 24.2s [best-energy-ok]
Metrics: Wr=52.8518, R2=0.7152, Chi2=2.9005, score=-20.6480, accepted=False, E=-6.4574, dE=0.0000

Final refinement results: Wr=52.8518, R2=0.7152, Chi2=2.9005
Best structure saved to 0510/cifs/Match_EuPPd_194.cif
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']]
ID  6-1: *  6   2  194 P63/mmc        7.64 2a 2b 2c ,  vol=125.8 Å³ 0.916, -6.011, 0.202, 0.000 17.375,  0.969,  0.313, -5.6, 25.9s
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  7-1: *  6   2  194 P63/mmc        7.64 2a 2d 2c ,  vol=125.8 Å³ 0.985, -8.036, 0.006, 0.000 10.092,  0.990,  0.106, -2.6, 2.5s [best-energy-ok]
Metrics: Wr=10.0920, R2=0.9896, Chi2=0.1058, score=-2.5735, accepted=True, E=-8.0360, dE=0.0000

Final refinement results: Wr=10.0920, R2=0.9896, Chi2=0.1058
Best structure saved to 0510/cifs/Match_EuPPd_194.cif
Accepted solution: spg=194, Wr=10.0920, R2=0.9896, Chi2=0.1058, score=-2.5735, E=-8.0360, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 7 structures have been explored 
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID  8-1: *  6   2  194 P63/mmc        7.64 2d 2a 2c ,  vol=125.8 Å³ 0.754, -6.202, 0.154, 0.000
Accepted solution: spg=194, Wr=10.0920, R2=0.9896, Chi2=0.1058, score=-2.5735, E=-8.0360, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 8 structures have been explored 
WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']]
ID  9-1: *  6   2  194 P63/mmc        7.64 2d 2c 2a ,  vol=125.8 Å³ 0.965, -6.667, 0.121, 0.000  7.981,  0.994,  0.066, -1.7, 2.2s
Accepted solution: spg=194, Wr=10.0920, R2=0.9896, Chi2=0.1058, score=-2.5735, E=-8.0360, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 9 structures have been explored 

[Pair 8/858] vol=62.9 Å³, spg=25, dims=   3.602     8.398     2.080: 3 WP choices.
WP #1: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1d'], ['1c']]
WP #2: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c'], ['1d']]
ID 10-3: *  3   6   25 Pmm2           7.64 1a 1c 1d ,  vol=62.9 Å³ 0.261, -2.721, 0.296, 0.000
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: 16m 02.8s
  2) Structure inference: 2m 01.7s
  Total: 18m 04.5s
Best solution: spg=194, Wr=10.0920, R2=0.9896, Chi2=0.1058, score=-2.5735, E=-8.0360, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: -2.5735