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Br3CsTl_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr3CsTl
Crystal Systemcubic
Input SG225
Solved SG167
R20.9985
Chi20.03
Rwp/Wr3.7876
Statusaccepted
Valid Structures16
Candidates2451
Total Time15m 02.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs866
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

855   5     62    1451.5      0.0084   1216      21       11.098       4.847    11.875    25.219
856   6     57    900.7       0.0334   759       20       11.731      23.679     7.161     5.312
857   5     62    1451.5      0.0084   1384      21       11.840      11.875     4.847    25.219
858   8     38    900.7       0.0190   1344      18       11.842       7.161     5.312    23.679
859   2     25    900.7       0.0334   792       20       11.983       5.312     7.161    23.679
860   12    63    906.0       0.0399   876       18       12.910       7.162    23.824     5.310
861   8     38    900.7       0.0334   936       20       13.027       5.312    23.679     7.161
862   8     38    914.2       0.0393   952       18       13.441       5.016    15.346    11.875
863   8     38    914.2       0.0393   1064      18       14.209       5.016    11.875    15.346
864   6     38    1451.5      0.0098   1480      26       14.448       4.847    25.219    11.875
865   8     38    900.7       0.0334   1384      20       15.841       5.312     7.161    23.679
866   6     38    1451.5      0.0098   2264      26       17.869       4.847    11.875    25.219


[Pair 1/866] vol=278.9 Å³, spg=47, dims=  11.869     8.397     2.799: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 2/866] vol=278.9 Å³, spg=47, dims=   8.397    11.869     2.799: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 3/866] vol=278.9 Å³, spg=47, dims=   2.799    11.869     8.397: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 4/866] vol=278.9 Å³, spg=47, dims=   2.799     8.397    11.869: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 5/866] vol=278.9 Å³, spg=47, dims=  11.869     2.799     8.397: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 6/866] vol=278.9 Å³, spg=47, dims=   8.397     2.799    11.869: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1h'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1e', '1c', '1b'], ['1a'], ['1h']]

[Pair 7/866] vol=418.4 Å³, spg=65, dims=   8.393    11.875     4.198: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2c'], ['2a']]
ID  1-1: * 10   3   65 Cmmm           4.58 4e 2d 2c 2a ,  vol=418.4 Å³ 0.505, -1.259, 0.072, 0.000
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2a'], ['2c']]
ID  2-1: * 10   3   65 Cmmm           4.58 4e 2d 2a 2c ,  vol=418.4 Å³ 0.520, -0.421, 0.068, 0.000
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2a'], ['2d']]
ID  3-1: * 10   3   65 Cmmm           4.58 4e 2b 2a 2d ,  vol=418.4 Å³ 0.474, 1.319, 0.148, 0.000
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2d'], ['2a']]
ID  4-1: * 10   3   65 Cmmm           4.58 4e 2b 2d 2a ,  vol=418.4 Å³ 0.531, 0.996, 0.121, 0.000

[Pair 8/866] vol=418.4 Å³, spg=65, dims=  11.875     8.393     4.198: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2c'], ['2a']]
ID  5-1: * 10   3   65 Cmmm           4.58 4e 2d 2c 2a ,  vol=418.4 Å³ 0.505, -1.259, 0.072, 0.000
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2a'], ['2c']]
ID  6-1: * 10   3   65 Cmmm           4.58 4e 2d 2a 2c ,  vol=418.4 Å³ 0.520, -0.421, 0.068, 0.000
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2a'], ['2d']]
ID  7-1: * 10   3   65 Cmmm           4.58 4e 2b 2a 2d ,  vol=418.4 Å³ 0.474, 1.319, 0.148, 0.000
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2d'], ['2a']]
ID  8-1: * 10   3   65 Cmmm           4.58 4e 2b 2d 2a ,  vol=418.4 Å³ 0.531, 0.996, 0.121, 0.000

[Pair 9/866] vol=418.6 Å³, spg=65, dims=   8.397     2.799    17.813: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2c'], ['2a']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2a'], ['2c']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2a'], ['2d']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2d'], ['2a']]

[Pair 10/866] vol=418.6 Å³, spg=65, dims=   2.799     8.397    17.813: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2c'], ['2a']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2d'], ['2a'], ['2c']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2a'], ['2d']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['4e', '2b'], ['2d'], ['2a']]

[Pair 11/866] vol=1254.8 Å³, spg=167, dims=   8.395    20.561: 2 WP choices.
WP #1: spg=167, count=32, dof=1, n_wps=3, wyckoff=[['18e'], ['6b'], ['6a']]
ID  9-1: * 30   3  167 R-3c           4.58 18e 6b 6a ,  vol=1254.8 Å³ 0.931, -2.113, 0.029, 0.000 25.365,  0.934,  1.345, -9.0, 10.6s [best-energy-ok]
ID 10-3: * 30   3  167 R-3c           4.58 18e 6b 6a ,  vol=1254.8 Å³ 0.708, -2.623, 0.020, 0.222 69.391,  0.506, 10.069, -29.0, 1.8s
ID 11-4: * 30   3  167 R-3c           4.58 18e 6b 6a ,  vol=1254.8 Å³ 0.708, -2.623, 0.020, 0.222 69.391,  0.506, 10.069, -29.0, 1.8s
ID 12-5: * 30   3  167 R-3c           4.58 18e 6b 6a ,  vol=1254.8 Å³ 0.714, -2.620, 0.017, 0.285 68.759,  0.515,  9.886, -28.7, 1.9s
ID 13-8: * 30   3  167 R-3c           4.58 18e 6b 6a ,  vol=1254.8 Å³ 0.714, -2.620, 0.017, 0.285 68.759,  0.515,  9.886, -28.7, 1.7s
Metrics: Wr=25.3647, R2=0.9340, Chi2=1.3453, score=-9.0140, accepted=False, E=-2.1130, dE=0.5102

Final refinement results: Wr=25.3647, R2=0.9340, Chi2=1.3453
Best structure saved to 0510/cifs/Match_Br3CsTl_167.cif
WP #2: spg=167, count=32, dof=1, n_wps=3, wyckoff=[['18e'], ['6a'], ['6b']]
ID 14-1: * 30   3  167 R-3c           4.58 18e 6a 6b ,  vol=1254.8 Å³ 0.987, -2.752, 0.004, 0.000  3.788,  0.999,  0.030, -0.0, 2.9s [best-energy-ok]
ID 15-5: * 30   3  167 R-3c           4.58 18e 6a 6b ,  vol=1254.8 Å³ 0.846, -2.740, 0.002, 0.302 51.375,  0.729,  5.519, -20.6, 1.7s
ID 16-8: * 30   3  167 R-3c           4.58 18e 6a 6b ,  vol=1254.8 Å³ 0.846, -2.740, 0.002, 0.302 51.375,  0.729,  5.519, -20.6, 1.6s
Metrics: Wr=3.7876, R2=0.9985, Chi2=0.0300, score=-0.0232, accepted=True, E=-2.7522, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.7876, R2=0.9985, Chi2=0.0300
Best structure saved to 0510/cifs/Match_Br3CsTl_167.cif
Accepted solution: spg=167, Wr=3.7876, R2=0.9985, Chi2=0.0300, score=-0.0232, E=-2.7522, dE=0.0000, 
Good fit found early: spg=167, R2=0.9985, Chi2=0.0300, dE_global=0.0000. Stopping search after pair 11/866 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 47.5s
  2) Structure inference: 2m 15.4s
  Total: 15m 02.9s
Best solution: spg=167, Wr=3.7876, R2=0.9985, Chi2=0.0300, score=-0.0232, E=-2.7522, dE=0.0000, 
Return best result in spg=167.
Best inferred-SG score observed: -0.0232