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EuGeZn_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEuGeZn
Crystal Systemorthorhombic
Input SG71
Solved SG187
R20.995
Chi20.0493
Rwp/Wr6.9851
Statusaccepted
Valid Structures10
Candidates3794
Total Time18m 03.1s
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Search Details

Phase 1 SGs160
Phase 2 Pairs859
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

850   5     62    860.7       0.1456   870       11       41.681      21.836     5.898     6.682
851   6     38    860.7       0.1456   1002      11       44.732       6.682    21.836     5.898
852   6     38    860.7       0.1456   1050      11       45.791       5.898    21.836     6.682
853   6     166   1298.4      0.1655   564       15       50.098       9.368    17.084
854   6     55    860.7       0.1456   1404      11       52.950      21.836     5.898     6.682
855   6     55    860.7       0.1456   1404      11       52.950       5.898    21.836     6.682
856   6     55    860.7       0.1456   1458      11       53.959       6.682    21.836     5.898
857   6     55    860.7       0.1456   1458      11       53.959      21.836     6.682     5.898
858   6     38    860.7       0.1456   1482      11       54.401       6.682     5.898    21.836
859   6     38    860.7       0.1456   1500      11       54.730       5.898     6.682    21.836


[Pair 1/859] vol=35.7 Å³, spg=47, dims=   3.777     2.182     4.333: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID  1-1: *  3   3   47 Pmmm          13.49 1h 1c 1a ,  vol=35.7 Å³ 0.494, -1.154, 0.292, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 2/859] vol=35.7 Å³, spg=47, dims=   2.182     3.777     4.333: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID  2-1: *  3   3   47 Pmmm          13.49 1h 1c 1a ,  vol=35.7 Å³ 0.494, -1.154, 0.292, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 3/859] vol=35.7 Å³, spg=47, dims=   3.777     4.333     2.182: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 4/859] vol=35.7 Å³, spg=47, dims=   4.333     3.777     2.182: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 5/859] vol=35.7 Å³, spg=47, dims=   4.333     2.182     3.777: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 6/859] vol=35.7 Å³, spg=47, dims=   2.182     4.333     3.777: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 7/859] vol=71.4 Å³, spg=187, dims=   4.362     4.332: 9 WP choices.
WP #1: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1f'], ['1d']]
ID  3-1: *  3   2  187 P-6m2          6.75 1c 1f 1d ,  vol=71.4 Å³ 0.644, -4.397, 0.117, 0.000
WP #2: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1d'], ['1f']]
ID  4-1: *  3   2  187 P-6m2          6.75 1c 1d 1f ,  vol=71.4 Å³ 0.610, -4.117, 0.133, 0.000
WP #3: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1c'], ['1d']]
ID  5-1: *  3   2  187 P-6m2          6.75 1f 1c 1d ,  vol=71.4 Å³ 0.816, -4.577, 0.133, 0.000 15.124,  0.977,  0.231, -4.6, 10.9s [best-energy-ok]
Metrics: Wr=15.1239, R2=0.9767, Chi2=0.2309, score=-4.6307, accepted=False, E=-4.5766, dE=0.0000

Final refinement results: Wr=15.1239, R2=0.9767, Chi2=0.2309
Best structure saved to 0510/cifs/Match_EuGeZn_187.cif
WP #4: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1d'], ['1c']]
ID  6-1: *  3   2  187 P-6m2          6.75 1f 1d 1c ,  vol=71.4 Å³ 0.799, -4.433, 0.171, 0.000 52.580,  0.718,  2.791, -20.5, 1.7s
WP #5: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1c'], ['1f']]
ID  7-1: *  3   2  187 P-6m2          6.75 1d 1c 1f ,  vol=71.4 Å³ 0.454, -2.540, 0.265, 0.000
WP #6: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1f'], ['1c']]
ID  8-1: *  3   2  187 P-6m2          6.75 1d 1f 1c ,  vol=71.4 Å³ 0.470, -2.894, 0.272, 0.000
WP #7: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1e'], ['1d'], ['1b']]
ID  9-1: *  3   2  187 P-6m2          6.75 1e 1d 1b ,  vol=71.4 Å³ 0.988, -5.948, 0.009, 0.000  6.985,  0.995,  0.049, -1.3, 1.9s [best-energy-ok]
Metrics: Wr=6.9851, R2=0.9950, Chi2=0.0493, score=-1.3114, accepted=True, E=-5.9478, dE=0.0000

Final refinement results: Wr=6.9851, R2=0.9950, Chi2=0.0493
Best structure saved to 0510/cifs/Match_EuGeZn_187.cif
Accepted solution: spg=187, Wr=6.9851, R2=0.9950, Chi2=0.0493, score=-1.3114, E=-5.9478, dE=0.0000, 
Good fit found for spg=187, but skipping early stop because only 9 structures have been explored 
WP #8: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1e'], ['1b']]
ID 10-1: *  3   2  187 P-6m2          6.75 1d 1e 1b ,  vol=71.4 Å³ 0.964, -5.017, 0.036, 0.000 26.466,  0.929,  0.707, -9.3, 3.7s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=187, Wr=6.9851, R2=0.9950, Chi2=0.0493, score=-1.3114, E=-5.9478, dE=0.0000, 
Good fit found early: spg=187, R2=0.9950, Chi2=0.0493, dE_global=0.0000. Stopping search after pair 7/859 and 8 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 39.9s
  2) Structure inference: 1m 23.2s
  Total: 18m 03.1s
Best solution: spg=187, Wr=6.9851, R2=0.9950, Chi2=0.0493, score=-1.3114, E=-5.9478, dE=0.0000, 
Return best result in spg=187.
Best inferred-SG score observed: -1.3114