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HoPmTl2_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHoPmTl2
Crystal Systemcubic
Input SG225
Solved SG166
R20.9991
Chi20.0084
Rwp/Wr2.9502
Statusaccepted
Valid Structures10
Candidates403
Total Time15m 48.0s
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Search Details

Phase 1 SGs107
Phase 2 Pairs161
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
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156   1     146   945.2       0.1151   152       13       9.540        6.403    26.620
157   2     164   935.4       0.0433   184       26       9.807       17.738     3.433
158   1     146   1025.1      0.1603   120       15       10.773      11.964     8.270
159   5     166   1025.1      0.1603   127       15       11.083      11.964     8.270
160   1     160   945.2       0.1151   220       13       11.477       6.403    26.620
161   5     166   945.2       0.1151   264       13       12.572       6.403    26.620


[Pair 1/161] vol=452.4 Å³, spg=225, dims=   7.677: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']]
ID  1-1: * 16   1  225 Fm-3m         10.55 4b 4a 8c ,  vol=452.4 Å³ 0.987, -3.867, 0.002, 0.000  2.950,  0.999,  0.008, 0.3, 9.2s [best-energy-ok]
Metrics: Wr=2.9502, R2=0.9991, Chi2=0.0084, score=0.3169, accepted=True, E=-3.8666, dE=0.0000

Final refinement results: Wr=2.9502, R2=0.9991, Chi2=0.0084
Best structure saved to 0510/cifs/Match_HoPmTl2_225.cif
Accepted solution: spg=225, Wr=2.9502, R2=0.9991, Chi2=0.0084, score=0.3169, E=-3.8666, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/161] vol=452.4 Å³, spg=216, dims=   7.677: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']]
ID  2-1: * 16   1  216 F-43m         10.55 4d 4b 4c 4a ,  vol=452.4 Å³ 0.986, -3.621, 0.002, 0.000 12.026,  0.985,  0.139, -3.4, 1.9s

[Pair 3/161] vol=184.7 Å³, spg=139, dims=   7.677     3.134: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']]

[Pair 4/161] vol=202.3 Å³, spg=139, dims=   7.677     3.433: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']]

[Pair 5/161] vol=226.3 Å³, spg=139, dims=   7.677     3.839: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']]

[Pair 6/161] vol=184.7 Å³, spg=119, dims=   7.677     3.134: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']]
WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['2a'], ['4e']]
WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['2c', '2b']]

[Pair 7/161] vol=226.3 Å³, spg=139, dims=   5.428     7.681: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']]
ID  3-1: *  8   2  139 I4/mmm        10.55 2b 2a 4d ,  vol=226.3 Å³ 0.987, -3.867, 0.002, 0.000 11.555,  0.987,  0.129, -3.2, 2.7s [best-energy-ok]
Metrics: Wr=11.5554, R2=0.9865, Chi2=0.1288, score=-3.1681, accepted=False, E=-3.8665, dE=0.0000

Final refinement results: Wr=11.5554, R2=0.9865, Chi2=0.1288
Best structure saved to 0510/cifs/Match_HoPmTl2_139.cif

[Pair 8/161] vol=333.3 Å³, spg=166, dims=   9.402     4.353: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']]

[Pair 9/161] vol=202.3 Å³, spg=119, dims=   7.677     3.433: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']]
WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['2a'], ['4e']]
WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['2c', '2b']]

[Pair 10/161] vol=184.8 Å³, spg=191, dims=   6.271     5.428: 2 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['2c'], ['4h']]
WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['1b', '1a'], ['4h']]

[Pair 11/161] vol=169.7 Å³, spg=191, dims=   5.428     6.653: 2 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['2c'], ['4h']]
WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['1b', '1a'], ['4h']]

[Pair 12/161] vol=339.5 Å³, spg=166, dims=   5.428    13.305: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']]
ID  4-3: * 12   3  166 R-3m          10.55 3b 3a 6c ,  vol=339.5 Å³ 0.985, -3.854, 0.001, 0.305  8.217,  0.993,  0.065, -1.8, 2.8s [best-energy-ok]
ID  5-4: * 12   3  166 R-3m          10.55 3b 3a 6c ,  vol=339.5 Å³ 0.985, -3.854, 0.001, 0.305  8.217,  0.993,  0.065, -1.8, 3.2s
ID  6-11: * 12   3  166 R-3m          10.55 3b 3a 6c ,  vol=339.5 Å³ 0.985, -3.854, 0.001, 0.286 12.619,  0.984,  0.154, -3.6, 3.2s
ID  7-12: * 12   3  166 R-3m          10.55 3b 3a 6c ,  vol=339.5 Å³ 0.985, -3.854, 0.001, 0.286 12.619,  0.984,  0.154, -3.6, 3.1s
Metrics: Wr=8.2168, R2=0.9932, Chi2=0.0651, score=-1.8100, accepted=True, E=-3.8536, dE=0.0129

Final refinement results: Wr=8.2168, R2=0.9932, Chi2=0.0651
Best structure saved to 0510/cifs/Match_HoPmTl2_166.cif
Accepted solution: spg=166, Wr=8.2168, R2=0.9932, Chi2=0.0651, score=-1.8100, E=-3.8536, dE=0.0129, 
Good fit found for spg=166, but skipping early stop because only 7 structures have been explored 

[Pair 13/161] vol=226.3 Å³, spg=119, dims=   7.677     3.839: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']]
WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['2a'], ['4e']]
WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['2c', '2b']]

[Pair 14/161] vol=184.7 Å³, spg=107, dims=   7.677     3.134: 1 WP choices.
WP #1: spg=107, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a', '2a']]

[Pair 15/161] vol=226.3 Å³, spg=119, dims=   5.428     7.681: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']]
ID  8-1: *  8   3  119 I-4m2         10.55 2a 2d 4e ,  vol=226.3 Å³ 0.569, -2.743, 0.141, 0.048
ID  9-3: *  8   3  119 I-4m2         10.55 2a 2d 4e ,  vol=226.3 Å³ 0.569, -2.743, 0.141, 0.055
ID 10-4: *  8   3  119 I-4m2         10.55 2a 2d 4e ,  vol=226.3 Å³ 0.569, -2.743, 0.141, 0.055
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: 3m 20.9s
  2) Structure inference: 12m 27.1s
  Total: 15m 48.0s
Best solution: spg=225, Wr=2.9502, R2=0.9991, Chi2=0.0084, score=0.3169, E=-3.8666, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.3169