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BBeZr_187

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBBeZr
Crystal Systemhexagonal
Input SG187
Solved SG156
R20.9983
Chi20.0266
Rwp/Wr4.0134
Statusaccepted
Valid Structures10
Candidates500
Total Time5m 21.5s
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Search Details

Phase 1 SGs94
Phase 2 Pairs111
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

98    3     120   545.5       0.0730   156       13       11.583       6.975    11.214
99    1     175   556.7       0.0331   144       30       12.195      12.329     4.229
100   3     120   576.3       0.0893   156       13       12.907       6.975    11.844
101   6     166   566.3       0.0768   192       13       13.362      12.045     4.507
102   6     186   289.1       0.0302   450       24       13.453       5.921     9.521
103   1     175   499.1       0.1256   72        28       13.459       6.975    11.845
104   1     175   432.5       0.0976   120       29       14.873      10.258     4.746
105   6     166   578.1       0.0302   600       11       15.220       5.921    19.041
106   3     186   331.8       0.1137   162       30       16.358       8.055     5.906
107   6     166   864.5       0.0680   210       13       16.445      15.668     4.066
108   10    164   166.4       0.1256   561       16       16.608       4.027    11.845
109   6     166   747.8       0.0979   522       12       26.879       7.158    16.854
110   6     166   645.8       0.1092   840       10       30.455       5.205    27.528
111   14    156   166.4       0.1256   1947      16       30.939       4.027    11.845


[Pair 1/111] vol=35.3 Å³, spg=187, dims=   3.418     3.487: 9 WP choices.
WP #1: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1f'], ['1d']]
WP #2: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1d'], ['1f']]
WP #3: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1c'], ['1d']]
WP #4: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1d'], ['1c']]
WP #5: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1c'], ['1f']]
WP #6: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1f'], ['1c']]
WP #7: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1e'], ['1d'], ['1b']]
WP #8: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1e'], ['1b']]
WP #9: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1b'], ['1e']]
ID  1-1: *  3   2  187 P-6m2          5.22 1d 1b 1e ,  vol=35.3 Å³ 0.907, -6.923, 0.006, 0.000  4.031,  0.998,  0.027, -0.1, 9.3s [best-energy-ok]
Metrics: Wr=4.0308, R2=0.9982, Chi2=0.0268, score=-0.1203, accepted=True, E=-6.9233, dE=0.0000

Final refinement results: Wr=4.0308, R2=0.9982, Chi2=0.0268
Best structure saved to 0510/cifs/Match_BBeZr_187.cif
Accepted solution: spg=187, Wr=4.0308, R2=0.9982, Chi2=0.0268, score=-0.1203, E=-6.9233, dE=0.0000, 
Good fit found for spg=187, but skipping early stop because only 1 structures have been explored 

[Pair 2/111] vol=35.3 Å³, spg=183, dims=   3.418     3.487: 1 WP choices.
WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1a'], ['1a']]

[Pair 3/111] vol=70.6 Å³, spg=194, dims=   3.418     6.975: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID  2-1: *  6   2  194 P63/mmc        5.22 2d 2b 2c ,  vol=70.6 Å³ 0.515, -3.849, 0.271, 0.000
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID  3-1: *  6   2  194 P63/mmc        5.22 2d 2c 2b ,  vol=70.6 Å³ 0.878, -3.758, 0.296, 0.000 16.890,  0.969,  0.471, -5.4, 10.5s
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
ID  4-1: *  6   2  194 P63/mmc        5.22 2b 2d 2c ,  vol=70.6 Å³ 0.487, -3.927, 0.271, 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']]
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID  5-1: *  6   2  194 P63/mmc        5.22 2a 2d 2c ,  vol=70.6 Å³ 0.539, -4.489, 0.291, 0.000
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']]
ID  6-1: *  6   2  194 P63/mmc        5.22 2d 2c 2a ,  vol=70.6 Å³ 0.907, -6.921, 0.005, 0.000  4.013,  0.998,  0.027, -0.1, 1.7s [best-energy-ok]
Metrics: Wr=4.0134, R2=0.9983, Chi2=0.0266, score=-0.1133, accepted=True, E=-6.9205, dE=0.0028

Final refinement results: Wr=4.0134, R2=0.9983, Chi2=0.0266
Best structure saved to 0510/cifs/Match_BBeZr_194.cif
Accepted solution: spg=194, Wr=4.0134, R2=0.9983, Chi2=0.0266, score=-0.1133, E=-6.9205, dE=0.0028, 
Good fit found for spg=194, but skipping early stop because only 6 structures have been explored 

[Pair 4/111] vol=105.9 Å³, spg=191, dims=   3.418    10.463: 6 WP choices.
WP #1: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['3f'], ['2d', '1b']]
WP #2: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['2d', '1b'], ['3f']]
WP #3: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2c', '1a'], ['2d', '1b']]
WP #4: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2d', '1b'], ['2c', '1a']]
WP #5: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['2c', '1a'], ['3f']]
WP #6: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['3f'], ['2c', '1a']]

[Pair 5/111] vol=105.9 Å³, spg=191, dims=   5.921     3.487: 6 WP choices.
WP #1: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['3f'], ['2d', '1b']]
WP #2: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2c', '1a'], ['2d', '1b'], ['3f']]
WP #3: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2c', '1a'], ['2d', '1b']]
WP #4: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['3f'], ['2d', '1b'], ['2c', '1a']]
ID  7-1: *  9   2  191 P6/mmm         5.22 3f 2d 1b 2c 1a ,  vol=105.9 Å³ 0.877, -2.389, 0.277, 0.000 22.564,  0.945,  0.840, -7.8, 8.4s
WP #5: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['2c', '1a'], ['3f']]
WP #6: spg=191, count=1, dof=0, n_wps=5, wyckoff=[['2d', '1b'], ['3f'], ['2c', '1a']]
ID  8-1: *  9   2  191 P6/mmm         5.22 2d 1b 3f 2c 1a ,  vol=105.9 Å³ 0.870, -2.523, 0.266, 0.000 25.131,  0.932,  1.042, -8.9, 10.1s

[Pair 6/111] vol=35.3 Å³, spg=156, dims=   3.418     3.487: 4 WP choices.
WP #1: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c'], ['1b'], ['1a']]
ID  9-1: *  3   5  156 P3m1           5.22 1c 1b 1a ,  vol=35.3 Å³ 0.907, -6.923, 0.006, 0.093 20.606,  0.954,  0.701, -7.0, 1.6s [best-energy-ok]
ID 10-2: *  3   5  156 P3m1           5.22 1c 1b 1a ,  vol=35.3 Å³ 0.907, -6.923, 0.006, 0.050  4.454,  0.998,  0.033, -0.3, 1.7s [best-energy-ok]
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=4.4535, R2=0.9979, Chi2=0.0327, score=-0.2912, accepted=True, E=-6.9232, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.4535, R2=0.9979, Chi2=0.0327
Best structure saved to 0510/cifs/Match_BBeZr_156.cif
Accepted solution: spg=156, Wr=4.4535, R2=0.9979, Chi2=0.0327, score=-0.2912, E=-6.9232, dE=0.0000, 
Good fit found early: spg=156, R2=0.9979, Chi2=0.0327, dE_global=0.0000. Stopping search after pair 6/111 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 3m 40.7s
  2) Structure inference: 1m 40.9s
  Total: 5m 21.5s
Best solution: spg=194, Wr=4.0134, R2=0.9983, Chi2=0.0266, score=-0.1133, E=-6.9205, dE=0.0028, 
Return best result in spg=194.
Best inferred-SG score observed: -0.1133