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Rh3Sn_139

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaRh3Sn
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9986
Chi20.0127
Rwp/Wr3.7305
Statusaccepted
Valid Structures30
Candidates334
Total Time13m 05.8s
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Search Details

Phase 1 SGs94
Phase 2 Pairs259
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']]
WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']]

[Pair 17/259] vol=104.9 Å³, spg=190, dims=   6.997     2.475: 1 WP choices.
WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']]

[Pair 18/259] vol=104.9 Å³, spg=176, dims=   6.997     2.475: 1 WP choices.
WP #1: spg=176, count=6, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']]

[Pair 19/259] vol=128.5 Å³, spg=162, dims=   4.948     6.061: 1 WP choices.
WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']]
ID 10-3: *  8   4  162 P-31m         11.05 6k 2c ,  vol=128.5 Å³ 0.888, -6.263, 0.112, 0.085 36.306,  0.866,  1.205, -13.5, 6.7s [best-energy-ok]
ID 11-4: *  8   4  162 P-31m         11.05 6k 2c ,  vol=128.5 Å³ 0.888, -6.263, 0.114, 0.080 36.135,  0.868,  1.194, -13.4, 7.2s [best-energy-ok]
ID 12-8: *  8   4  162 P-31m         11.05 6k 2c ,  vol=128.5 Å³ 0.888, -6.263, 0.112, 0.085 36.306,  0.866,  1.205, -13.5, 6.6s
Metrics: Wr=36.1348, R2=0.8676, Chi2=1.1936, score=-13.3912, accepted=False, E=-6.2633, dE=0.0000

Final refinement results: Wr=36.1348, R2=0.8676, Chi2=1.1936
Best structure saved to 0510/cifs/Match_Rh3Sn_162.cif

[Pair 20/259] vol=85.7 Å³, spg=187, dims=   4.041     6.059: 2 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h', '1e'], ['1b']]
ID 13-3: *  4   3  187 P-6m2          8.28 2h 1e 1b ,  vol=85.7 Å³ 0.759, -6.189, 0.103, 0.086 51.829,  0.728,  2.456, -20.1, 5.7s [best-energy-ok]
ID 14-4: *  4   3  187 P-6m2          8.28 2h 1e 1b ,  vol=85.7 Å³ 0.759, -6.189, 0.103, 0.097 51.742,  0.729,  2.447, -20.1, 5.9s [best-energy-ok]
ID 15-5: *  4   3  187 P-6m2          8.28 2h 1e 1b ,  vol=85.7 Å³ 0.759, -6.189, 0.103, 0.097 51.742,  0.729,  2.447, -20.1, 5.9s
ID 16-6: *  4   3  187 P-6m2          8.28 2h 1e 1b ,  vol=85.7 Å³ 0.759, -6.189, 0.103, 0.086 51.829,  0.728,  2.456, -20.1, 5.7s
Metrics: Wr=51.7421, R2=0.7286, Chi2=2.4473, score=-20.0934, accepted=False, E=-6.1887, dE=0.0746

Final refinement results: Wr=51.7421, R2=0.7286, Chi2=2.4473
Best structure saved to 0510/cifs/Match_Rh3Sn_187.cif
WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['2h', '1f'], ['1e']]
ID 17-3: *  4   3  187 P-6m2          8.28 2h 1f 1e ,  vol=85.7 Å³ 0.850, -6.231, 0.095, 0.091 35.291,  0.874,  1.138, -13.0, 21.6s [best-energy-ok]
ID 18-4: *  4   3  187 P-6m2          8.28 2h 1f 1e ,  vol=85.7 Å³ 0.850, -6.231, 0.095, 0.093 35.098,  0.875,  1.126, -13.0, 23.9s [best-energy-ok]
ID 19-5: *  4   3  187 P-6m2          8.28 2h 1f 1e ,  vol=85.7 Å³ 0.850, -6.231, 0.095, 0.093 35.098,  0.875,  1.126, -13.0, 24.0s
ID 20-6: *  4   3  187 P-6m2          8.28 2h 1f 1e ,  vol=85.7 Å³ 0.850, -6.231, 0.095, 0.091 35.291,  0.874,  1.138, -13.0, 21.8s
Metrics: Wr=35.0981, R2=0.8751, Chi2=1.1261, score=-12.9518, accepted=False, E=-6.2310, dE=0.0322

Final refinement results: Wr=35.0981, R2=0.8751, Chi2=1.1261
Best structure saved to 0510/cifs/Match_Rh3Sn_187.cif

[Pair 21/259] vol=104.9 Å³, spg=194, dims=   6.997     2.475: 5 WP choices.
WP #1: spg=194, count=606, dof=1, n_wps=2, wyckoff=[['6h'], ['2d']]
WP #2: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['4f', '2d'], ['2a']]
WP #3: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['4f', '2c'], ['2b']]
WP #4: spg=194, count=3, dof=1, n_wps=3, wyckoff=[['4f', '2a'], ['2c']]
WP #5: spg=194, count=21, dof=1, n_wps=3, wyckoff=[['4f', '2b'], ['2c']]

[Pair 22/259] vol=104.9 Å³, spg=173, dims=   6.997     2.475: 1 WP choices.
WP #1: spg=173, count=2, dof=4, n_wps=2, wyckoff=[['6c'], ['2b']]

[Pair 23/259] vol=104.9 Å³, spg=147, dims=   6.997     2.475: 1 WP choices.
WP #1: spg=147, count=1, dof=4, n_wps=2, wyckoff=[['6g'], ['2d']]

[Pair 24/259] vol=104.9 Å³, spg=164, dims=   6.997     2.475: 2 WP choices.
WP #1: spg=164, count=1, dof=4, n_wps=4, wyckoff=[['2d', '2d', '2d'], ['2d']]
WP #2: spg=164, count=1, dof=4, n_wps=4, wyckoff=[['2d', '2d', '2c'], ['2d']]

[Pair 25/259] vol=128.5 Å³, spg=190, dims=   2.857    18.178: 1 WP choices.
WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']]

[Pair 26/259] vol=128.5 Å³, spg=176, dims=   4.948     6.061: 1 WP choices.
WP #1: spg=176, count=6, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']]

[Pair 27/259] vol=171.3 Å³, spg=191, dims=   6.997     4.041: 1 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['6l', '3g'], ['3f']]

[Pair 28/259] vol=128.5 Å³, spg=147, dims=   4.948     6.061: 1 WP choices.
WP #1: spg=147, count=1, dof=4, n_wps=2, wyckoff=[['6g'], ['2d']]
ID 21-3: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.442, -6.277, 0.137, 0.044
ID 22-4: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.888, -6.263, 0.114, 0.080 36.135,  0.868,  1.194, -13.4, 7.5s [best-energy-ok]
ID 23-7: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.570, -1.857, 0.183, 0.090
ID 24-12: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.441, -6.277, 0.137, 0.083
ID 25-13: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.440, -6.277, 0.138, 0.073
ID 26-14: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.888, -6.263, 0.114, 0.080 36.135,  0.868,  1.194, -13.4, 7.4s
ID 27-16: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.570, -1.857, 0.183, 0.090
ID 28-18: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.447, -6.276, 0.138, 0.090
ID 29-19: *  8   6  147 P-3           11.05 6g 2d ,  vol=128.5 Å³ 0.447, -6.276, 0.138, 0.090
Metrics: Wr=36.1348, R2=0.8676, Chi2=1.1936, score=-13.3912, accepted=False, E=-6.2633, dE=0.0142

Final refinement results: Wr=36.1348, R2=0.8676, Chi2=1.1936
Best structure saved to 0510/cifs/Match_Rh3Sn_147.cif

[Pair 29/259] vol=125.1 Å³, spg=139, dims=   4.040     7.664: 2 WP choices.
WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']]
WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']]
ID 30-1: *  8   2  139 I4/mmm        11.35 4d 2b 2a ,  vol=125.1 Å³ 0.986, -6.816, 0.011, 0.000  3.731,  0.999,  0.013, 0.0, 2.0s [best-energy-ok]
Metrics: Wr=3.7305, R2=0.9986, Chi2=0.0127, score=0.0031, accepted=True, E=-6.8161, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.7305, R2=0.9986, Chi2=0.0127
Best structure saved to 0510/cifs/Match_Rh3Sn_139.cif
Accepted solution: spg=139, Wr=3.7305, R2=0.9986, Chi2=0.0127, score=0.0031, E=-6.8161, dE=0.0000, 
Good fit found early: spg=139, R2=0.9986, Chi2=0.0127, dE_global=0.0000. Stopping search after pair 29/259 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 37.1s
  2) Structure inference: 8m 28.6s
  Total: 13m 05.8s
Best solution: spg=139, Wr=3.7305, R2=0.9986, Chi2=0.0127, score=0.0031, E=-6.8161, dE=0.0000, 
Return best result in spg=139.
Best inferred-SG score observed: 0.0031