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H2Y3_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH2Y3
Crystal Systemhexagonal
Input SG194
Solved SG164
R20.9877
Chi20.1127
Rwp/Wr10.9847
Statusaccepted
Valid Structures41
Candidates1115
Total Time26m 13.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs715
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 11/715] vol=69.1 Å³, spg=47, dims=   3.207     5.813     3.704: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 12/715] vol=69.1 Å³, spg=47, dims=   5.813     3.704     3.207: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 13/715] vol=69.1 Å³, spg=47, dims=   5.813     3.207     3.704: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 14/715] vol=69.0 Å³, spg=150, dims=   3.703     5.813: 1 WP choices.
WP #1: spg=150, count=3, dof=2, n_wps=2, wyckoff=[['2d'], ['3e']]
ID 15-2: *  5   4  150 P321           6.46 2d 3e ,  vol=69.0 Å³ 0.171, 4.792, 0.292, 0.061
ID 16-3: *  5   4  150 P321           6.46 2d 3e ,  vol=69.0 Å³ 0.174, -1.428, 0.250, 0.097
ID 17-5: *  5   4  150 P321           6.46 2d 3e ,  vol=69.0 Å³ 0.178, -1.227, 0.192, 0.079
ID 18-6: *  5   4  150 P321           6.46 2d 3e ,  vol=69.0 Å³ 0.171, 4.792, 0.292, 0.061
ID 19-8: *  5   4  150 P321           6.46 2d 3e ,  vol=69.0 Å³ 0.178, -1.227, 0.192, 0.079

[Pair 15/715] vol=69.0 Å³, spg=191, dims=   3.703     5.813: 2 WP choices.
WP #1: spg=191, count=1, dof=2, n_wps=3, wyckoff=[['2e'], ['2e', '1b']]
WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['2d'], ['3f']]

[Pair 16/715] vol=138.1 Å³, spg=189, dims=   3.703    11.627: 1 WP choices.
WP #1: spg=189, count=1, dof=1, n_wps=2, wyckoff=[['2d'], ['3f']]
ID 20-1: *  5   3  189 P-62m          3.23 2d 3f ,  vol=138.1 Å³ 0.221, -0.505, 0.023, 0.000
ID 21-3: *  5   3  189 P-62m          3.23 2d 3f ,  vol=138.1 Å³ 0.221, -0.505, 0.023, 0.000

[Pair 17/715] vol=78.7 Å³, spg=47, dims=   3.207    11.642     2.107: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 18/715] vol=78.7 Å³, spg=47, dims=   3.207     2.107    11.642: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 19/715] vol=78.7 Å³, spg=47, dims=  11.642     3.207     2.107: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 20/715] vol=78.7 Å³, spg=47, dims=  11.642     2.107     3.207: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 21/715] vol=78.7 Å³, spg=47, dims=   2.107     3.207    11.642: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 22/715] vol=78.7 Å³, spg=47, dims=   2.107    11.642     3.207: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1a'], ['1g', '1e', '1d']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h', '1d'], ['1c', '1b', '1a']]

[Pair 23/715] vol=138.0 Å³, spg=25, dims=   6.412     5.813     3.703: 1 WP choices.
WP #1: spg=25, count=1, dof=5, n_wps=5, wyckoff=[['1d', '1b'], ['1c', '1c', '1a']]
ID 22-3: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.524, -1.362, 0.134, 0.409
ID 23-6: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.494, -1.395, 0.133, 0.097
ID 24-7: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.503, -1.352, 0.134, 0.497
ID 25-10: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.518, -1.386, 0.135, 0.095
ID 26-11: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.499, -1.348, 0.135, 0.407
ID 27-12: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.499, -1.348, 0.135, 0.407
ID 28-13: *  5   8   25 Pmm2           3.23 1d 1b 1c 1c 1a ,  vol=138.0 Å³ 0.522, -1.390, 0.132, 0.327

[Pair 24/715] vol=69.0 Å³, spg=164, dims=   3.703     5.813: 3 WP choices.
WP #1: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['2d'], ['2c', '1b']]
WP #2: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2d', '1b']]
ID 29-3: *  5   4  164 P-3m1          6.46 2c 2d 1b ,  vol=69.0 Å³ 0.866, -4.680, 0.237, 0.098 28.586,  0.917,  0.764, -10.2, 9.4s [best-energy-ok]
ID 30-4: *  5   4  164 P-3m1          6.46 2c 2d 1b ,  vol=69.0 Å³ 0.866, -4.680, 0.234, 0.025 33.429,  0.886,  1.044, -12.3, 4.1s
ID 31-5: *  5   4  164 P-3m1          6.46 2c 2d 1b ,  vol=69.0 Å³ 0.866, -4.680, 0.236, 0.058 27.403,  0.923,  0.702, -9.7, 3.5s [best-energy-ok]
ID 32-8: *  5   4  164 P-3m1          6.46 2c 2d 1b ,  vol=69.0 Å³ 0.171, -1.388, 0.131, 0.073
ID 33-9: *  5   4  164 P-3m1          6.46 2c 2d 1b ,  vol=69.0 Å³ 0.866, -4.680, 0.236, 0.058 27.403,  0.923,  0.702, -9.7, 3.2s
Metrics: Wr=27.4027, R2=0.9234, Chi2=0.7016, score=-9.7163, accepted=False, E=-4.6800, dE=0.0001

Final refinement results: Wr=27.4027, R2=0.9234, Chi2=0.7016
Best structure saved to 0510/cifs/Match_H2Y3_164.cif
WP #3: spg=164, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['2d', '1b']]
ID 34-1: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.868, -4.734, 0.217, 0.090 65.686,  0.560,  4.031, -26.2, 3.7s [best-energy-ok]
ID 35-2: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.867, -4.698, 0.218, 0.091 23.869,  0.942,  0.532, -8.2, 5.2s [best-energy-ok]
ID 36-3: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.864, -4.683, 0.172, 0.031 25.239,  0.935,  0.595, -8.8, 5.6s
ID 37-5: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.867, -4.735, 0.215, 0.072 24.522,  0.939,  0.562, -8.5, 4.8s
ID 38-6: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.867, -4.699, 0.217, 0.062 23.446,  0.944,  0.514, -8.1, 3.8s [best-energy-ok]
ID 39-7: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.864, -4.682, 0.170, 0.040 24.732,  0.938,  0.571, -8.6, 5.3s
ID 40-8: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.865, -4.694, 0.196, 0.093 10.985,  0.988,  0.113, -2.9, 3.3s [best-energy-ok]
ID 41-9: *  5   4  164 P-3m1          6.46 2d 2d 1b ,  vol=69.0 Å³ 0.864, -4.727, 0.193, 0.193 28.823,  0.915,  0.776, -10.3, 4.0s
Metrics: Wr=10.9847, R2=0.9877, Chi2=0.1127, score=-2.9349, accepted=True, E=-4.6940, dE=0.0410
Early stop: excellent solution found.

Final refinement results: Wr=10.9847, R2=0.9877, Chi2=0.1127
Best structure saved to 0510/cifs/Match_H2Y3_164.cif
Accepted solution: spg=164, Wr=10.9847, R2=0.9877, Chi2=0.1127, score=-2.9349, E=-4.6940, dE=0.0410, 
Good fit found early: spg=164, R2=0.9877, Chi2=0.1127, dE_global=0.0410. Stopping search after pair 24/715 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 21.9s
  2) Structure inference: 12m 51.6s
  Total: 26m 13.4s
Best solution: spg=164, Wr=10.9847, R2=0.9877, Chi2=0.1127, score=-2.9349, E=-4.6940, dE=0.0410, 
Return best result in spg=164.
Best inferred-SG score observed: -2.9349