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PmRh2Tb_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPmRh2Tb
Crystal Systemcubic
Input SG225
Solved SG225
R20.999
Chi20.0092
Rwp/Wr3.1247
Statusaccepted
Valid Structures29
Candidates724
Total Time12m 56.6s
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Search Details

Phase 1 SGs107
Phase 2 Pairs278
Refined Structures7
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 5/278] vol=74.1 Å³, spg=191, dims=   4.946     3.499: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']]
ID  3-1: *  4   2  191 P6/mmm        11.42 1b 2d 1a ,  vol=74.1 Å³ 0.847, -2.467, 0.222, 0.000 30.458,  0.906,  0.873, -11.0, 10.4s [best-energy-ok]
Metrics: Wr=30.4579, R2=0.9064, Chi2=0.8734, score=-10.9982, accepted=False, E=-2.4667, dE=0.0000

Final refinement results: Wr=30.4579, R2=0.9064, Chi2=0.8734
Best structure saved to 0510/cifs/Match_PmRh2Tb_191.cif
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']]

[Pair 6/278] vol=139.8 Å³, spg=139, dims=   6.996     2.856: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']]

[Pair 7/278] vol=98.8 Å³, spg=164, dims=   5.711     3.499: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']]
ID  4-1: *  4   3  164 P-3m1          8.57 1b 2d 1a ,  vol=98.8 Å³ 0.138, -0.762, 0.174, 0.441
ID  5-2: *  4   3  164 P-3m1          8.57 1b 2d 1a ,  vol=98.8 Å³ 0.141, -0.861, 0.182, 0.000
ID  6-3: *  4   3  164 P-3m1          8.57 1b 2d 1a ,  vol=98.8 Å³ 0.138, -0.762, 0.174, 0.441

[Pair 8/278] vol=98.8 Å³, spg=191, dims=   5.711     3.499: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']]
ID  7-1: *  4   2  191 P6/mmm         8.57 1b 2d 1a ,  vol=98.8 Å³ 0.138, -0.843, 0.186, 0.000
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']]
ID  8-1: *  4   2  191 P6/mmm         8.57 1a 2d 1b ,  vol=98.8 Å³ 0.141, -0.861, 0.182, 0.000

[Pair 9/278] vol=139.8 Å³, spg=119, dims=   6.996     2.856: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2d']]
WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['4e'], ['2a']]
WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c', '2b'], ['2d']]

[Pair 10/278] vol=279.6 Å³, spg=180, dims=   5.711     9.899: 2 WP choices.
WP #1: spg=180, count=4, dof=1, n_wps=3, wyckoff=[['3d'], ['6j'], ['3c']]
ID  9-1: * 12   3  180 P6222          9.08 3d 6j 3c ,  vol=279.6 Å³ 0.412, 9.714, 0.075, 0.077
ID 10-3: * 12   3  180 P6222          9.08 3d 6j 3c ,  vol=279.6 Å³ 0.781, -6.019, 0.034, 0.053 44.140,  0.803,  1.834, -16.8, 22.3s [best-energy-ok]
ID 11-4: * 12   3  180 P6222          9.08 3d 6j 3c ,  vol=279.6 Å³ 0.781, -6.019, 0.034, 0.053 44.140,  0.803,  1.834, -16.8, 22.4s [best-energy-ok]
ID 12-5: * 12   3  180 P6222          9.08 3d 6j 3c ,  vol=279.6 Å³ 0.412, 9.714, 0.075, 0.077
Metrics: Wr=44.1400, R2=0.8034, Chi2=1.8344, score=-16.8177, accepted=False, E=-6.0192, dE=0.0000

Final refinement results: Wr=44.1400, R2=0.8034, Chi2=1.8344
Best structure saved to 0510/cifs/Match_PmRh2Tb_180.cif
WP #2: spg=180, count=4, dof=1, n_wps=3, wyckoff=[['3c'], ['6j'], ['3d']]
ID 13-3: * 12   3  180 P6222          9.08 3c 6j 3d ,  vol=279.6 Å³ 0.779, -6.022, 0.022, 0.108 44.125,  0.804,  1.833, -16.8, 45.0s [best-energy-ok]
ID 14-4: * 12   3  180 P6222          9.08 3c 6j 3d ,  vol=279.6 Å³ 0.779, -6.022, 0.022, 0.109 44.125,  0.804,  1.833, -16.8, 44.6s [best-energy-ok]
Metrics: Wr=44.1251, R2=0.8036, Chi2=1.8332, score=-16.8113, accepted=False, E=-6.0216, dE=0.0000

Final refinement results: Wr=44.1251, R2=0.8036, Chi2=1.8332
Best structure saved to 0510/cifs/Match_PmRh2Tb_180.cif

[Pair 11/278] vol=74.1 Å³, spg=164, dims=   2.856    10.496: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']]
ID 15-3: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.351, -5.720, 0.100, 0.058
ID 16-4: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.350, -5.648, 0.083, 0.340
ID 17-5: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.349, -5.659, 0.085, 0.302
ID 18-6: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.351, -5.720, 0.100, 0.054
ID 19-7: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.351, -5.720, 0.100, 0.054
ID 20-8: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.349, -5.659, 0.085, 0.302
ID 21-9: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.350, -5.648, 0.083, 0.340
ID 22-10: *  4   3  164 P-3m1         11.42 1b 2d 1a ,  vol=74.1 Å³ 0.351, -5.720, 0.100, 0.058

[Pair 12/278] vol=74.1 Å³, spg=191, dims=   2.856    10.496: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']]
ID 23-3: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.757, -5.502, 0.084, 0.098
ID 24-4: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.759, -5.503, 0.084, 0.028
ID 25-6: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.755, -5.492, 0.085, 0.440
ID 26-7: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.755, -5.492, 0.085, 0.440
ID 27-9: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.759, -5.503, 0.084, 0.028
ID 28-10: *  4   3  191 P6/mmm        11.42 1b 2e 1a ,  vol=74.1 Å³ 0.757, -5.502, 0.084, 0.098
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']]

[Pair 13/278] vol=139.8 Å³, spg=194, dims=   5.711     4.949: 8 WP choices.
WP #1: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2c']]
WP #2: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['4e'], ['2a']]
WP #3: spg=194, count=2, dof=1, n_wps=3, wyckoff=[['2b'], ['4f'], ['2a']]
WP #4: spg=194, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4f'], ['2b']]
WP #5: spg=194, count=10, dof=1, n_wps=3, wyckoff=[['2b'], ['4f'], ['2d']]
WP #6: spg=194, count=10, dof=1, n_wps=3, wyckoff=[['2d'], ['4f'], ['2b']]
WP #7: spg=194, count=20, dof=1, n_wps=3, wyckoff=[['2a'], ['4f'], ['2d']]
WP #8: spg=194, count=20, dof=1, n_wps=3, wyckoff=[['2d'], ['4f'], ['2a']]

[Pair 14/278] vol=342.2 Å³, spg=225, dims=   6.995: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID 29-1: * 16   1  225 Fm-3m          9.89 4b 8c 4a ,  vol=342.2 Å³ 0.988, -6.782, 0.004, 0.000  3.125,  0.999,  0.009, 0.2, 1.7s [best-energy-ok]
Metrics: Wr=3.1247, R2=0.9990, Chi2=0.0092, score=0.2468, accepted=True, E=-6.7815, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.1247, R2=0.9990, Chi2=0.0092
Best structure saved to 0510/cifs/Match_PmRh2Tb_225.cif
Accepted solution: spg=225, Wr=3.1247, R2=0.9990, Chi2=0.0092, score=0.2468, E=-6.7815, dE=0.0000, 
Good fit found early: spg=225, R2=0.9990, Chi2=0.0092, dE_global=0.0000. Stopping search after pair 14/278 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 47.7s
  2) Structure inference: 7m 08.9s
  Total: 12m 56.6s
Best solution: spg=225, Wr=3.1247, R2=0.9990, Chi2=0.0092, score=0.2468, E=-6.7815, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.2468