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BEr2Pd6_123

Solved Structure

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Energy-R2 Fit

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FormulaBEr2Pd6
Crystal Systemtetragonal
Input SG123
Solved SG87
R20.9848
Chi20.1493
Rwp/Wr12.2451
Statusbest_result
Valid Structures24
Candidates589
Total Time12m 14.1s
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Search Details

Phase 1 SGs71
Phase 2 Pairs448
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

432   1     166   1231.9      0.3291   71        16       6.979       11.941     9.976
433   1     156   331.8       0.2946   240       21       7.246        4.450    19.347
434   1     166   1368.6      0.2520   98        14       7.295        8.399    22.403
435   2     150   504.9       0.1613   248       22       7.303        4.968    23.619
436   1     148   1338.0      0.1325   164       15       7.452       18.440     4.543
437   1     148   1288.6      0.1466   150       16       7.508       10.245    14.177
438   2     150   372.8       0.3371   208       21       7.547        4.849    18.305
439   1     160   1338.0      0.1325   180       15       7.807       18.440     4.543
440   1     148   1369.5      0.1500   144       17       7.875       13.550     8.613
441   1     160   1369.5      0.1500   176       17       8.707       13.550     8.613
442   1     160   1288.6      0.1466   206       16       8.798       10.245    14.177
443   2     160   817.4       0.1544   375       14       9.067        6.684    21.126
444   2     150   497.0       0.2507   224       29       9.381        5.599    18.305
445   1     148   1231.9      0.3291   133       16       9.551       11.941     9.976
446   1     148   1368.6      0.2520   174       14       9.721        8.399    22.403
447   1     160   1231.9      0.3291   169       16       10.767      11.941     9.976
448   1     160   1368.6      0.2520   262       14       11.928       8.399    22.403


[Pair 1/448] vol=128.4 Å³, spg=174, dims=   3.497    12.123: 1 WP choices.
WP #1: spg=174, count=1, dof=4, n_wps=5, wyckoff=[['1e'], ['1c', '1b'], ['3k', '3j']]

[Pair 2/448] vol=128.4 Å³, spg=150, dims=   3.497    12.123: 1 WP choices.
WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['1a'], ['2d'], ['3f', '3e']]

[Pair 3/448] vol=128.4 Å³, spg=149, dims=   3.497    12.123: 1 WP choices.
WP #1: spg=149, count=1, dof=3, n_wps=4, wyckoff=[['1b'], ['1f', '1c'], ['6l']]

[Pair 4/448] vol=128.4 Å³, spg=191, dims=   3.497    12.123: 1 WP choices.
WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['1a'], ['2e'], ['4h', '2d']]

[Pair 5/448] vol=336.7 Å³, spg=87, dims=   8.570     4.585: 1 WP choices.
WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']]
ID  1-4: * 18   5   87 I4/m           9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.246, -3.146, 0.208, 0.095
ID  2-5: * 18   5   87 I4/m           9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.197, -3.481, 0.166, 0.110
ID  3-8: * 18   5   87 I4/m           9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.321, -3.471, 0.155, 0.096
ID  4-15: * 18   5   87 I4/m           9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.197, -3.481, 0.166, 0.110
ID  5-20: * 18   5   87 I4/m           9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.246, -3.146, 0.208, 0.095

[Pair 6/448] vol=128.4 Å³, spg=189, dims=   3.497    12.123: 3 WP choices.
WP #1: spg=189, count=1, dof=2, n_wps=3, wyckoff=[['1a'], ['2d'], ['6i']]
WP #2: spg=189, count=1, dof=2, n_wps=4, wyckoff=[['1b'], ['2c'], ['3g', '3f']]
WP #3: spg=189, count=2, dof=2, n_wps=4, wyckoff=[['1a'], ['2c'], ['3g', '3f']]

[Pair 7/448] vol=128.4 Å³, spg=147, dims=   3.497    12.123: 1 WP choices.
WP #1: spg=147, count=2, dof=4, n_wps=3, wyckoff=[['1b'], ['2d'], ['6g']]
ID  6-20: *  9   6  147 P-3           12.72 1b 2d 6g ,  vol=128.4 Å³ 0.060, 9.291, 0.223, 0.171
ID  7-27: *  9   6  147 P-3           12.72 1b 2d 6g ,  vol=128.4 Å³ 0.060, 9.291, 0.223, 0.171

[Pair 8/448] vol=128.4 Å³, spg=162, dims=   3.497    12.123: 2 WP choices.
WP #1: spg=162, count=3, dof=2, n_wps=3, wyckoff=[['1a'], ['2c'], ['6k']]
WP #2: spg=162, count=22, dof=2, n_wps=3, wyckoff=[['1a'], ['2d'], ['6k']]

[Pair 9/448] vol=334.0 Å³, spg=87, dims=   9.090     4.043: 1 WP choices.
WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']]

[Pair 10/448] vol=336.7 Å³, spg=121, dims=   8.570     4.585: 2 WP choices.
WP #1: spg=121, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4e'], ['8i', '4d']]
ID  8-3: * 18   5  121 I-42m          9.70 2a 4e 8i 4d ,  vol=336.7 Å³ 0.475, -3.601, 0.031, 0.131
ID  9-4: * 18   5  121 I-42m          9.70 2a 4e 8i 4d ,  vol=336.7 Å³ 0.186, -2.784, 0.184, 0.034
ID 10-11: * 18   5  121 I-42m          9.70 2a 4e 8i 4d ,  vol=336.7 Å³ 0.487, -3.602, 0.035, 0.106
WP #2: spg=121, count=1, dof=2, n_wps=4, wyckoff=[['2a'], ['4d'], ['8i', '4c']]

[Pair 11/448] vol=336.7 Å³, spg=139, dims=   8.570     4.585: 3 WP choices.
WP #1: spg=139, count=3, dof=2, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']]
ID 11-3: * 18   4  139 I4/mmm         9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.246, -3.146, 0.208, 0.095
ID 12-4: * 18   4  139 I4/mmm         9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.246, -3.146, 0.208, 0.095
ID 13-5: * 18   4  139 I4/mmm         9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.316, -3.469, 0.155, 0.360
ID 14-11: * 18   4  139 I4/mmm         9.70 2a 4d 8h 4e ,  vol=336.7 Å³ 0.246, -3.146, 0.208, 0.095
WP #2: spg=139, count=4, dof=2, n_wps=5, wyckoff=[['2b'], ['4e'], ['4e', '4d', '4c']]
WP #3: spg=139, count=1, dof=2, n_wps=4, wyckoff=[['2a'], ['4e'], ['8g', '4d']]

[Pair 12/448] vol=229.9 Å³, spg=87, dims=   8.570     3.131: 1 WP choices.
WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']]

[Pair 13/448] vol=296.9 Å³, spg=87, dims=   6.060     8.085: 1 WP choices.
WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']]
ID 15-3: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.006, 0.068 12.247,  0.985,  0.149, -3.5, 8.3s [best-energy-ok]
ID 16-4: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.007, 0.085 12.251,  0.985,  0.149, -3.5, 2.6s
ID 17-5: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.006, 0.070 12.930,  0.983,  0.167, -3.7, 3.1s
ID 18-6: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.491, -5.018, 0.201, 0.052
ID 19-8: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.006, 0.071 12.245,  0.985,  0.149, -3.5, 2.5s [best-energy-ok]
ID 20-9: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.492, -5.018, 0.201, 0.060
ID 21-12: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.492, -5.018, 0.201, 0.060
ID 22-14: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.006, 0.083 12.245,  0.985,  0.149, -3.5, 2.5s
ID 23-15: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.492, -5.018, 0.201, 0.052
ID 24-20: * 18   5   87 I4/m          11.01 2a 4d 8h 4e ,  vol=296.9 Å³ 0.988, -6.054, 0.006, 0.070 12.930,  0.983,  0.167, -3.7, 5.2s
Metrics: Wr=12.2451, R2=0.9848, Chi2=0.1493, score=-3.4507, accepted=False, E=-6.0541, dE=0.0000

Final refinement results: Wr=12.2451, R2=0.9848, Chi2=0.1493
Best structure saved to 0510/cifs/Match_BEr2Pd6_87.cif
Excellent r2 fit (not strictly accepted: R2=0.9848, Chi2=0.1493, dE_global=0.0000) for spg=87. Will finish remaining WPs for pair 13, then stop.
Stopping after pair 13/448 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 59.8s
  2) Structure inference: 7m 14.2s
  Total: 12m 14.1s
No acceptance; return best result in spg=87
Best inferred-SG score observed: -3.4507