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LaPPd_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLaPPd
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9985
Chi20.0154
Rwp/Wr3.8238
Statusaccepted
Valid Structures10
Candidates2398
Total Time15m 17.7s
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Search Details

Phase 1 SGs160
Phase 2 Pairs581
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

579   3     59    936.0       0.1069   792       21       37.129      11.226     4.326    19.274
580   3     59    936.0       0.1069   909       21       39.777       4.326    19.274    11.226
581   3     59    936.0       0.1069   981       21       41.322       4.326    11.226    19.274


[Pair 1/581] vol=63.8 Å³, spg=47, dims=   3.721     7.976     2.149: 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 2/581] vol=63.8 Å³, spg=47, dims=   7.976     3.721     2.149: 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 3/581] vol=63.8 Å³, spg=47, dims=   3.721     2.149     7.976: 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']]
ID  1-1: *  3   3   47 Pmmm           7.19 1c 1h 1a ,  vol=63.8 Å³ 0.435, -1.674, 0.273, 0.000
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           7.19 1h 1c 1a ,  vol=63.8 Å³ 0.299, -1.630, 0.296, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 4/581] vol=63.8 Å³, spg=47, dims=   7.976     2.149     3.721: 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 5/581] vol=63.8 Å³, spg=47, dims=   2.149     3.721     7.976: 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']]
ID  3-1: *  3   3   47 Pmmm           7.19 1c 1h 1a ,  vol=63.8 Å³ 0.435, -1.674, 0.273, 0.000
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  4-1: *  3   3   47 Pmmm           7.19 1h 1c 1a ,  vol=63.8 Å³ 0.299, -1.630, 0.296, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 6/581] vol=63.8 Å³, spg=47, dims=   2.149     7.976     3.721: 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 7/581] vol=127.5 Å³, spg=194, dims=   4.296     7.977: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID  5-1: *  6   2  194 P63/mmc        7.20 2d 2c 2b ,  vol=127.5 Å³ 0.347, -4.157, 0.295, 0.000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']]
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']]
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        7.20 2a 2d 2c ,  vol=127.5 Å³ 0.987, -6.477, 0.004, 0.000  3.824,  0.999,  0.015, -0.0, 7.8s [best-energy-ok]
Metrics: Wr=3.8238, R2=0.9985, Chi2=0.0154, score=-0.0348, accepted=True, E=-6.4770, dE=0.0000

Final refinement results: Wr=3.8238, R2=0.9985, Chi2=0.0154
Best structure saved to 0510/cifs/Match_LaPPd_194.cif
Accepted solution: spg=194, Wr=3.8238, R2=0.9985, Chi2=0.0154, score=-0.0348, E=-6.4770, 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        7.20 2d 2a 2c ,  vol=127.5 Å³ 0.764, -5.300, 0.104, 0.000
Accepted solution: spg=194, Wr=3.8238, R2=0.9985, Chi2=0.0154, score=-0.0348, E=-6.4770, 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        7.20 2d 2c 2a ,  vol=127.5 Å³ 0.974, -5.263, 0.142, 0.000  8.043,  0.993,  0.068, -1.7, 1.8s
Accepted solution: spg=194, Wr=3.8238, R2=0.9985, Chi2=0.0154, score=-0.0348, E=-6.4770, dE=0.0000, 
Good fit found for spg=194, but skipping early stop because only 8 structures have been explored 

[Pair 8/581] vol=63.8 Å³, spg=25, dims=   3.721     7.976     2.149: 3 WP choices.
WP #1: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1d'], ['1c']]
WP #2: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c'], ['1d']]
ID  9-1: *  3   6   25 Pmm2           7.19 1a 1c 1d ,  vol=63.8 Å³ 0.299, -1.630, 0.296, 0.000
ID 10-2: *  3   6   25 Pmm2           7.19 1a 1c 1d ,  vol=63.8 Å³ 0.299, -1.630, 0.296, 0.000
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 02.1s
  2) Structure inference: 1m 15.6s
  Total: 15m 17.7s
Best solution: spg=194, Wr=3.8238, R2=0.9985, Chi2=0.0154, score=-0.0348, E=-6.4770, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: -0.0348