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AgNdSi_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAgNdSi
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9987
Chi20.0142
Rwp/Wr3.6305
Statusaccepted
Valid Structures10
Candidates2122
Total Time16m 45.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs531
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview


[Pair 1/531] vol=135.3 Å³, spg=194, dims=   4.457     7.861: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID  1-1: *  6   2  194 P63/mmc        6.88 2d 2b 2c ,  vol=135.3 Å³ 0.456, -2.473, 0.256, 0.000
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID  2-1: *  6   2  194 P63/mmc        6.88 2d 2c 2b ,  vol=135.3 Å³ 0.474, -2.657, 0.243, 0.000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
ID  3-1: *  6   2  194 P63/mmc        6.88 2b 2d 2c ,  vol=135.3 Å³ 0.417, -2.694, 0.236, 0.000
WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']]
ID  4-1: *  6   2  194 P63/mmc        6.88 2c 2a 2b ,  vol=135.3 Å³ 0.922, -0.932, 0.267, 0.000 14.067,  0.980,  0.214, -4.2, 33.3s
WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']]
WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']]
WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']]
WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']]
ID  5-1: *  6   2  194 P63/mmc        6.88 2b 2c 2a ,  vol=135.3 Å³ 0.461, -2.726, 0.287, 0.000
WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']]
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID  6-1: *  6   2  194 P63/mmc        6.88 2a 2d 2c ,  vol=135.3 Å³ 0.969, -3.995, 0.097, 0.000  8.097,  0.993,  0.071, -1.8, 1.9s [best-energy-ok]
Metrics: Wr=8.0966, R2=0.9933, Chi2=0.0709, score=-1.7628, accepted=True, E=-3.9953, dE=0.0000

Final refinement results: Wr=8.0966, R2=0.9933, Chi2=0.0709
Best structure saved to 0510/cifs/Match_AgNdSi_194.cif
Accepted solution: spg=194, Wr=8.0966, R2=0.9933, Chi2=0.0709, score=-1.7628, E=-3.9953, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 6 structures have been explored 
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID  7-1: *  6   2  194 P63/mmc        6.88 2d 2a 2c ,  vol=135.3 Å³ 0.986, -4.887, 0.001, 0.000  3.631,  0.999,  0.014, 0.0, 2.5s [best-energy-ok]
Metrics: Wr=3.6305, R2=0.9987, Chi2=0.0142, score=0.0429, accepted=True, E=-4.8866, dE=0.0000

Final refinement results: Wr=3.6305, R2=0.9987, Chi2=0.0142
Best structure saved to 0510/cifs/Match_AgNdSi_194.cif
Accepted solution: spg=194, Wr=3.6305, R2=0.9987, Chi2=0.0142, score=0.0429, E=-4.8866, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 7 structures have been explored 
WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']]
ID  8-1: *  6   2  194 P63/mmc        6.88 2d 2c 2a ,  vol=135.3 Å³ 0.739, -3.980, 0.060, 0.000
Accepted solution: spg=194, Wr=3.6305, R2=0.9987, Chi2=0.0142, score=0.0429, E=-4.8866, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 8 structures have been explored 

[Pair 2/531] vol=67.6 Å³, spg=47, dims=   2.228     7.862     3.862: 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 3/531] vol=67.6 Å³, spg=47, dims=   2.228     3.862     7.862: 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 4/531] vol=67.6 Å³, spg=47, dims=   7.862     2.228     3.862: 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 5/531] vol=67.6 Å³, spg=47, dims=   7.862     3.862     2.228: 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 6/531] vol=67.6 Å³, spg=47, dims=   3.862     2.228     7.862: 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 7/531] vol=67.6 Å³, spg=47, dims=   3.862     7.862     2.228: 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 8/531] vol=135.3 Å³, spg=191, dims=   4.457     7.861: 3 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2e'], ['2c'], ['2d']]
ID  9-1: *  6   3  191 P6/mmm         6.88 2e 2c 2d ,  vol=135.3 Å³ 0.863, -3.595, 0.010, 0.093 24.581,  0.938,  0.653, -8.6, 19.3s
ID 10-3: *  6   3  191 P6/mmm         6.88 2e 2c 2d ,  vol=135.3 Å³ 0.877, -3.592, 0.008, 0.226 24.657,  0.938,  0.657, -8.6, 18.8s
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: 14m 19.2s
  2) Structure inference: 2m 26.5s
  Total: 16m 45.6s
Best solution: spg=194, Wr=3.6305, R2=0.9987, Chi2=0.0142, score=0.0429, E=-4.8866, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.0429