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B2Fe3U_191

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2Fe3U
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.999
Chi20.0206
Rwp/Wr3.0744
Statusaccepted
Valid Structures10
Candidates555
Total Time15m 40.0s
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Search Details

Phase 1 SGs160
Phase 2 Pairs255
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

253   1     166   1470.5      0.1005   155       14       16.793      11.317    13.257
254   1     175   788.4       0.0746   242       28       18.969      11.275     7.162
255   1     148   1470.5      0.1005   258       14       21.665      11.317    13.257


[Pair 1/255] vol=64.3 Å³, spg=191, dims=   5.119     2.833: 2 WP choices.
WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['2d'], ['3f'], ['1a']]
ID  1-1: *  6   2  191 P6/mmm        11.03 2d 3f 1a ,  vol=64.3 Å³ 0.733, -8.490, 0.013, 0.000 65.455,  0.561,  9.331, -27.2, 7.9s [best-energy-ok]
Metrics: Wr=65.4551, R2=0.5612, Chi2=9.3313, score=-27.2065, accepted=False, E=-8.4901, dE=0.0000

Final refinement results: Wr=65.4551, R2=0.5612, Chi2=9.3313
Best structure saved to 0510/cifs/Match_B2Fe3U_191.cif
WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['2d'], ['3f'], ['1b']]
ID  2-1: *  6   2  191 P6/mmm        11.03 2d 3f 1b ,  vol=64.3 Å³ 0.986, -8.750, 0.004, 0.000  3.074,  0.999,  0.021, 0.3, 1.3s [best-energy-ok]
Metrics: Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, accepted=True, E=-8.7496, dE=0.0000

Final refinement results: Wr=3.0744, R2=0.9990, Chi2=0.0206
Best structure saved to 0510/cifs/Match_B2Fe3U_191.cif
Accepted solution: spg=191, Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, E=-8.7496, dE=0.0000, 
Good fit found for spg=191, but skipping early stop because only 2 structures have been explored 

[Pair 2/255] vol=128.6 Å³, spg=47, dims=   8.867     5.119     2.833: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']]

[Pair 3/255] vol=128.6 Å³, spg=47, dims=   5.119     8.867     2.833: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']]

[Pair 4/255] vol=64.3 Å³, spg=183, dims=   5.119     2.833: 1 WP choices.
WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['2b'], ['3c'], ['1a']]
ID  3-1: *  6   5  183 P6mm          11.03 2b 3c 1a ,  vol=64.3 Å³ 0.733, -8.490, 0.013, 0.000 65.455,  0.561,  9.331, -27.2, 1.2s
ID  4-2: *  6   5  183 P6mm          11.03 2b 3c 1a ,  vol=64.3 Å³ 0.733, -8.490, 0.013, 0.000 65.455,  0.561,  9.331, -27.2, 1.1s
ID  5-3: *  6   5  183 P6mm          11.03 2b 3c 1a ,  vol=64.3 Å³ 0.986, -8.750, 0.004, 0.000  3.074,  0.999,  0.021, 0.3, 1.4s [best-energy-ok]
ID  6-6: *  6   5  183 P6mm          11.03 2b 3c 1a ,  vol=64.3 Å³ 0.986, -8.750, 0.004, 0.000  3.074,  0.999,  0.021, 0.3, 2.2s
Metrics: Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, accepted=True, E=-8.7496, dE=0.0000

Final refinement results: Wr=3.0744, R2=0.9990, Chi2=0.0206
Best structure saved to 0510/cifs/Match_B2Fe3U_183.cif
Accepted solution: spg=183, Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, E=-8.7496, dE=0.0000, 
Good fit found for spg=183, but skipping early stop because only 6 structures have been explored 

[Pair 5/255] vol=64.3 Å³, spg=164, dims=   5.119     2.833: 2 WP choices.
WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['2d'], ['2d', '1a'], ['1b']]
WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['2d'], ['3e'], ['1b']]
ID  7-1: *  6   3  164 P-3m1         11.03 2d 3e 1b ,  vol=64.3 Å³ 0.986, -8.750, 0.004, 0.000  3.074,  0.999,  0.021, 0.3, 2.1s [best-energy-ok]
Metrics: Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, accepted=True, E=-8.7496, dE=0.0000

Final refinement results: Wr=3.0744, R2=0.9990, Chi2=0.0206
Best structure saved to 0510/cifs/Match_B2Fe3U_164.cif
Accepted solution: spg=164, Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, E=-8.7496, dE=0.0000, 
Good fit found for spg=164, but skipping early stop because only 7 structures have been explored 

[Pair 6/255] vol=64.3 Å³, spg=187, dims=   5.119     2.833: 4 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e', '1d'], ['3j'], ['1b']]
WP #2: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1a'], ['1f']]
WP #3: spg=187, count=1, dof=1, n_wps=5, wyckoff=[['1d', '1a'], ['2i', '1c'], ['1b']]
WP #4: spg=187, count=5, dof=1, n_wps=5, wyckoff=[['2i'], ['1d', '1c', '1a'], ['1b']]

[Pair 7/255] vol=128.6 Å³, spg=47, dims=   2.833     8.867     5.119: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']]

[Pair 8/255] vol=128.6 Å³, spg=47, dims=   8.867     2.833     5.119: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']]

[Pair 9/255] vol=128.6 Å³, spg=65, dims=   8.867     2.833     5.119: 7 WP choices.
WP #1: spg=65, count=1, dof=2, n_wps=4, wyckoff=[['4j'], ['4i', '2a'], ['2c']]
WP #2: spg=65, count=2, dof=2, n_wps=4, wyckoff=[['4i'], ['4i', '2b'], ['2d']]
WP #3: spg=65, count=2, dof=2, n_wps=4, wyckoff=[['4j'], ['4i', '2c'], ['2a']]
WP #4: spg=65, count=4, dof=2, n_wps=4, wyckoff=[['4j'], ['4j', '2b'], ['2a']]
WP #5: spg=65, count=1, dof=1, n_wps=4, wyckoff=[['4i'], ['4f', '2a'], ['2b']]
WP #6: spg=65, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['4j', '2a'], ['2b']]
WP #7: spg=65, count=14, dof=1, n_wps=4, wyckoff=[['4f'], ['4i', '2d'], ['2b']]

[Pair 10/255] vol=128.6 Å³, spg=65, dims=   5.119     2.833     8.867: 7 WP choices.
WP #1: spg=65, count=1, dof=2, n_wps=4, wyckoff=[['4j'], ['4i', '2a'], ['2c']]
WP #2: spg=65, count=2, dof=2, n_wps=4, wyckoff=[['4i'], ['4i', '2b'], ['2d']]
WP #3: spg=65, count=2, dof=2, n_wps=4, wyckoff=[['4j'], ['4i', '2c'], ['2a']]
WP #4: spg=65, count=4, dof=2, n_wps=4, wyckoff=[['4j'], ['4j', '2b'], ['2a']]
WP #5: spg=65, count=1, dof=1, n_wps=4, wyckoff=[['4i'], ['4f', '2a'], ['2b']]
WP #6: spg=65, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['4j', '2a'], ['2b']]
WP #7: spg=65, count=14, dof=1, n_wps=4, wyckoff=[['4f'], ['4i', '2d'], ['2b']]

[Pair 11/255] vol=128.6 Å³, spg=59, dims=   8.867     5.119     2.833: 2 WP choices.
WP #1: spg=59, count=8, dof=6, n_wps=4, wyckoff=[['4e'], ['4e', '2b'], ['2a']]
WP #2: spg=59, count=1, dof=6, n_wps=6, wyckoff=[['2b', '2b'], ['2b', '2b', '2b'], ['2b']]

[Pair 12/255] vol=128.6 Å³, spg=47, dims=   2.833     5.119     8.867: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']]
ID  8-8: * 12   7   47 Pmmm          11.03 2r 1g 1a 2t 2s 1f 1d 2q ,  vol=128.6 Å³ 0.609, -7.555, 0.224, 0.078
ID  9-15: * 12   7   47 Pmmm          11.03 2r 1g 1a 2t 2s 1f 1d 2q ,  vol=128.6 Å³ 0.608, -7.555, 0.223, 0.064
ID 10-20: * 12   7   47 Pmmm          11.03 2r 1g 1a 2t 2s 1f 1d 2q ,  vol=128.6 Å³ 0.607, -7.555, 0.222, 0.090
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: 7m 52.0s
  2) Structure inference: 7m 48.1s
  Total: 15m 40.0s
Best solution: spg=191, Wr=3.0744, R2=0.9990, Chi2=0.0206, score=0.2647, E=-8.7496, dE=0.0000, 
Return best result in spg=191.
Best inferred-SG score observed: 0.2647