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Lu5Si3_193

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLu5Si3
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9988
Chi20.0141
Rwp/Wr3.4129
Statusaccepted
Valid Structures58
Candidates215
Total Time55m 15.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs98
Refined Structures42
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 5/98] vol=181.3 Å³, spg=47, dims=   4.122     6.168     7.132: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 15-1: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.748, -4.392, 0.006, 0.045 57.998,  0.655,  4.067, -23.0, 45.2s [best-energy-ok]
ID 16-3: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.089 56.806,  0.669,  3.902, -22.5, 34.7s [best-energy-ok]
ID 17-4: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.048 57.855,  0.657,  4.047, -23.0, 29.8s
ID 18-5: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.748, -4.392, 0.006, 0.045 57.998,  0.655,  4.067, -23.0, 35.6s
ID 19-6: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.748, -4.392, 0.006, 0.022 57.982,  0.655,  4.065, -23.0, 36.4s
ID 20-8: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.089 56.806,  0.669,  3.902, -22.5, 37.4s
ID 21-9: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.028 57.948,  0.656,  4.060, -23.0, 40.1s
ID 22-11: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.051 57.950,  0.656,  4.060, -23.0, 43.6s
ID 23-12: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.749, -4.392, 0.006, 0.089 56.806,  0.669,  3.902, -22.5, 41.2s
ID 24-13: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.748, -4.392, 0.006, 0.098 58.046,  0.654,  4.074, -23.1, 42.7s
ID 25-14: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.748, -4.392, 0.006, 0.067 58.032,  0.655,  4.072, -23.0, 40.6s
Metrics: Wr=56.8063, R2=0.6691, Chi2=3.9017, score=-22.4992, accepted=False, E=-4.3919, dE=0.0002

Final refinement results: Wr=56.8063, R2=0.6691, Chi2=3.9017
Best structure saved to 0510/cifs/Match_Lu5Si3_47.cif

[Pair 6/98] vol=181.3 Å³, spg=47, dims=   6.168     4.122     7.132: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 26-1: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.065 58.509,  0.649,  4.139, -23.3, 54.2s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 27-3: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 28-4: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.762, -4.840, 0.045, 0.087 [refine-failed]
ID 29-5: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.065 58.509,  0.649,  4.139, -23.3, 53.2s
ID 30-6: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.034 58.739,  0.646,  4.172, -23.4, 52.7s
ID 31-8: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.069 58.762,  0.646,  4.175, -23.4, 53.5s
ID 32-9: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.762, -4.840, 0.045, 0.072 58.723,  0.646,  4.169, -23.4, 52.8s
ID 33-11: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.840, 0.046, 0.087 58.761,  0.646,  4.175, -23.4, 52.7s
ID 34-12: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.069 58.762,  0.646,  4.175, -23.4, 52.9s
ID 35-13: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.762, -4.841, 0.045, 0.066 58.714,  0.646,  4.168, -23.3, 52.5s
ID 36-14: *  8   5   47 Pmmm           8.78 2s 1h 1c 1a 2r 1f ,  vol=181.3 Å³ 0.761, -4.841, 0.045, 0.051 58.741,  0.646,  4.172, -23.4, 52.9s
Metrics: Wr=58.5089, R2=0.6489, Chi2=4.1391, score=-23.2580, accepted=False, E=-4.8405, dE=0.0000

Final refinement results: Wr=58.5089, R2=0.6489, Chi2=4.1391
Best structure saved to 0510/cifs/Match_Lu5Si3_47.cif

[Pair 7/98] vol=221.9 Å³, spg=47, dims=   5.041    12.338     3.567: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]

[Pair 8/98] vol=221.9 Å³, spg=47, dims=  12.338     5.041     3.567: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]

[Pair 9/98] vol=304.6 Å³, spg=65, dims=  24.676     3.460     3.567: 1 WP choices.
WP #1: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4h', '4e', '2a'], ['4j', '2b']]

[Pair 10/98] vol=304.6 Å³, spg=65, dims=   3.460    24.676     3.567: 1 WP choices.
WP #1: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4h', '4e', '2a'], ['4j', '2b']]

[Pair 11/98] vol=362.6 Å³, spg=194, dims=   8.239     6.169: 1 WP choices.
WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['6h', '4f'], ['4f', '2a']]

[Pair 12/98] vol=362.6 Å³, spg=190, dims=   8.239     6.169: 1 WP choices.
WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6h', '2d', '2b'], ['6g']]
ID 37-1: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.817, -5.356, 0.009, 0.369 51.412,  0.729,  3.196, -20.1, 12.1s [best-energy-ok]
ID 38-2: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.826, -5.360, 0.009, 0.097 51.084,  0.732,  3.155, -20.0, 7.0s [best-energy-ok]
ID 39-4: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.822, -5.360, 0.008, 0.085 51.361,  0.729,  3.189, -20.1, 15.5s
ID 40-6: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.824, -5.360, 0.008, 0.084 51.211,  0.731,  3.171, -20.0, 7.0s
ID 41-7: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.810, -5.346, 0.002, 0.446 52.042,  0.722,  3.275, -20.4, 23.8s
ID 42-8: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.824, -5.360, 0.008, 0.088 51.249,  0.731,  3.176, -20.0, 6.9s
ID 43-9: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.811, -5.348, 0.003, 0.367 51.962,  0.723,  3.265, -20.4, 25.6s
ID 44-12: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.825, -5.360, 0.009, 0.082 51.071,  0.733,  3.154, -20.0, 6.9s [best-energy-ok]
ID 45-17: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.824, -5.360, 0.009, 0.121 51.302,  0.730,  3.182, -20.1, 7.1s
ID 46-18: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.823, -5.360, 0.008, 0.044 51.325,  0.730,  3.185, -20.1, 7.7s
ID 47-19: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.822, -5.360, 0.008, 0.085 51.361,  0.729,  3.189, -20.1, 16.0s
ID 48-20: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.822, -5.360, 0.008, 0.085 51.389,  0.729,  3.193, -20.1, 16.1s
ID 49-22: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.824, -5.360, 0.009, 0.072 51.113,  0.732,  3.159, -20.0, 7.3s
ID 50-23: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.824, -5.360, 0.009, 0.072 51.225,  0.731,  3.173, -20.0, 7.1s
ID 51-24: * 16   5  190 P-62c          8.78 6h 2d 2b 6g ,  vol=362.6 Å³ 0.827, -5.360, 0.008, 0.082 51.037,  0.733,  3.149, -19.9, 6.8s [best-energy-ok]
Metrics: Wr=51.0375, R2=0.7329, Chi2=3.1495, score=-19.9456, accepted=False, E=-5.3600, dE=0.0002

Final refinement results: Wr=51.0375, R2=0.7329, Chi2=3.1495
Best structure saved to 0510/cifs/Match_Lu5Si3_190.cif

[Pair 13/98] vol=362.6 Å³, spg=193, dims=   8.239     6.169: 2 WP choices.
WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g', '4d'], ['6g']]
ID 52-3: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.985, -5.534, 0.003, 0.051  3.995,  0.998,  0.019, -0.1, 3.3s [best-energy-ok]
ID 53-6: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.988, -5.534, 0.002, 0.072  3.987,  0.998,  0.019, -0.1, 3.7s [best-energy-ok]
ID 54-8: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.989, -5.532, 0.001, 0.230  3.413,  0.999,  0.014, 0.1, 4.3s [best-energy-ok]
ID 55-12: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.985, -5.534, 0.003, 0.056  3.429,  0.999,  0.014, 0.1, 4.1s
ID 56-13: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.984, -5.533, 0.004, 0.097  3.994,  0.998,  0.019, -0.1, 3.6s
ID 57-14: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.988, -5.534, 0.002, 0.111  3.454,  0.999,  0.014, 0.1, 4.1s
ID 58-15: * 16   4  193 P63/mcm        8.78 6g 4d 6g ,  vol=362.6 Å³ 0.987, -5.533, 0.002, 0.192  3.988,  0.998,  0.019, -0.1, 4.1s
Metrics: Wr=3.4129, R2=0.9988, Chi2=0.0141, score=0.1302, accepted=True, E=-5.5320, dE=0.0018
Early stop: excellent solution found.

Final refinement results: Wr=3.4129, R2=0.9988, Chi2=0.0141
Best structure saved to 0510/cifs/Match_Lu5Si3_193.cif
Accepted solution: spg=193, Wr=3.4129, R2=0.9988, Chi2=0.0141, score=0.1302, E=-5.5320, dE=0.0018, 
Good fit found early: spg=193, R2=0.9988, Chi2=0.0141, dE_global=0.0018. Stopping search after pair 13/98 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 21.1s
  2) Structure inference: 43m 54.7s
  Total: 55m 15.8s
Best solution: spg=193, Wr=3.4129, R2=0.9988, Chi2=0.0141, score=0.1302, E=-5.5320, dE=0.0018, 
Return best result in spg=193.
Best inferred-SG score observed: 0.1302