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AsErPt_194

Solved Structure

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Energy-R2 Fit

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FormulaAsErPt
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9991
Chi20.0102
Rwp/Wr2.9256
Statusaccepted
Valid Structures30
Candidates1307
Total Time59m 13.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs323
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #4: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['2t'], ['1d', '1a']]
WP #5: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1h', '1f'], ['1e', '1d']]
WP #6: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1e', '1d'], ['1h', '1f']]
WP #7: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['2q'], ['1e', '1d']]
WP #8: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['1e', '1d'], ['2q']]
WP #9: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['2q'], ['1h', '1f']]
WP #10: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['1h', '1f'], ['2q']]

[Pair 3/323] vol=243.5 Å³, spg=174, dims=   4.266    15.450: 3 WP choices.
WP #1: spg=174, count=1, dof=6, n_wps=6, wyckoff=[['3j', '1e'], ['3j', '1a'], ['3k', '1d']]
WP #2: spg=174, count=1, dof=6, n_wps=6, wyckoff=[['3j', '1e'], ['3k', '1d'], ['3j', '1a']]
WP #3: spg=174, count=1, dof=6, n_wps=6, wyckoff=[['3k', '1d'], ['3j', '1e'], ['3j', '1a']]

[Pair 4/323] vol=121.9 Å³, spg=47, dims=  15.446     2.134     3.697: 10 WP choices.
WP #1: spg=47, count=9, dof=3, n_wps=3, wyckoff=[['2t'], ['2t'], ['2t']]
WP #2: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1d', '1a'], ['2r'], ['2t']]
WP #3: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['1d', '1a'], ['2t']]
WP #4: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['2t'], ['1d', '1a']]
WP #5: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1h', '1f'], ['1e', '1d']]
WP #6: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1e', '1d'], ['1h', '1f']]
WP #7: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['2q'], ['1e', '1d']]
WP #8: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['1e', '1d'], ['2q']]
WP #9: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['2q'], ['1h', '1f']]
WP #10: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['1h', '1f'], ['2q']]

[Pair 5/323] vol=121.9 Å³, spg=47, dims=   2.134    15.446     3.697: 10 WP choices.
WP #1: spg=47, count=9, dof=3, n_wps=3, wyckoff=[['2t'], ['2t'], ['2t']]
WP #2: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1d', '1a'], ['2r'], ['2t']]
WP #3: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['1d', '1a'], ['2t']]
WP #4: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['2r'], ['2t'], ['1d', '1a']]
WP #5: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1h', '1f'], ['1e', '1d']]
WP #6: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['2q'], ['1e', '1d'], ['1h', '1f']]
WP #7: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['2q'], ['1e', '1d']]
WP #8: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1h', '1f'], ['1e', '1d'], ['2q']]
WP #9: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['2q'], ['1h', '1f']]
WP #10: spg=47, count=1, dof=1, n_wps=5, wyckoff=[['1e', '1d'], ['1h', '1f'], ['2q']]

[Pair 6/323] vol=121.9 Å³, spg=51, dims=  15.446     2.134     3.697: 9 WP choices.
WP #1: spg=51, count=1, dof=3, n_wps=3, wyckoff=[['2f'], ['2e'], ['2e']]
WP #2: spg=51, count=1, dof=3, n_wps=3, wyckoff=[['2e'], ['2f'], ['2e']]
WP #3: spg=51, count=1, dof=3, n_wps=3, wyckoff=[['2e'], ['2e'], ['2f']]
WP #4: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['2e'], ['2f']]
WP #5: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['2f'], ['2e']]
WP #6: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2e'], ['2a'], ['2f']]
WP #7: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2e'], ['2f'], ['2a']]
WP #8: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2f'], ['2a'], ['2e']]
WP #9: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2f'], ['2e'], ['2a']]

[Pair 7/323] vol=243.5 Å³, spg=194, dims=   4.266    15.450: 9 WP choices.
WP #1: spg=194, count=64, dof=2, n_wps=4, wyckoff=[['2b', '2a'], ['4f'], ['4f']]
ID  1-1: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.764, -5.971, 0.047, 0.072 64.738,  0.573,  5.000, -26.0, 11.6s [best-energy-ok]
ID  2-2: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.768, -5.970, 0.048, 0.226 64.445,  0.577,  4.955, -25.9, 1.6s [best-energy-ok]
ID  3-3: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.507, -5.994, 0.058, 0.080
ID  4-6: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.507, -5.994, 0.057, 0.115
ID  5-7: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.506, -5.994, 0.058, 0.090
ID  6-8: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.761, -5.971, 0.047, 0.056 65.007,  0.570,  5.042, -26.2, 1.4s
ID  7-9: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.761, -5.971, 0.047, 0.056 65.007,  0.570,  5.042, -26.2, 1.6s
ID  8-12: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.506, -5.994, 0.059, 0.094
ID  9-14: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.506, -5.993, 0.060, 0.146
ID 10-18: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.762, -5.971, 0.047, 0.048 64.956,  0.571,  5.034, -26.1, 1.6s
ID 11-21: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.508, -5.994, 0.058, 0.126
ID 12-24: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.509, -5.994, 0.056, 0.137
ID 13-26: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.758, -5.971, 0.047, 0.094 65.536,  0.563,  5.124, -26.4, 1.6s
ID 14-27: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.522, -5.985, 0.048, 0.484
ID 15-30: * 12   4  194 P63/mmc       11.93 2b 2a 4f 4f ,  vol=243.5 Å³ 0.508, -5.994, 0.057, 0.046
Metrics: Wr=64.4449, R2=0.5773, Chi2=4.9549, score=-25.9030, accepted=False, E=-5.9700, dE=0.0241

Final refinement results: Wr=64.4449, R2=0.5773, Chi2=4.9549
Best structure saved to 0510/cifs/Match_AsErPt_194.cif
WP #2: spg=194, count=64, dof=2, n_wps=4, wyckoff=[['4f'], ['2b', '2a'], ['4f']]
ID 16-1: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.001, 0.085  2.926,  0.999,  0.010, 0.3, 2.1s [best-energy-ok]
ID 17-2: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.826, -5.057, 0.146, 0.322 61.586,  0.614,  4.525, -24.6, 8.5s
ID 18-3: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.984, -6.266, 0.002, 0.311  3.196,  0.999,  0.012, 0.2, 3.6s
ID 19-6: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.271, 0.001, 0.145  3.189,  0.999,  0.012, 0.2, 1.8s
ID 20-7: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.982, -6.265, 0.002, 0.244  3.213,  0.999,  0.012, 0.2, 3.0s
ID 21-8: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.001, 0.121  2.933,  0.999,  0.010, 0.3, 1.8s
ID 22-9: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.001, 0.121  2.933,  0.999,  0.010, 0.3, 2.1s
ID 23-12: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.559, -4.912, 0.286, 0.044
ID 24-14: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.273, 0.001, 0.054  2.944,  0.999,  0.010, 0.3, 2.2s
ID 25-18: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.000, 0.147  2.952,  0.999,  0.010, 0.3, 2.4s
ID 26-21: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.986, -6.269, 0.002, 0.220  2.957,  0.999,  0.010, 0.3, 3.3s
ID 27-24: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.982, -6.265, 0.002, 0.179  3.198,  0.999,  0.012, 0.2, 3.5s
ID 28-26: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.001, 0.094  2.928,  0.999,  0.010, 0.3, 2.3s
ID 29-27: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.987, -6.272, 0.001, 0.072  2.954,  0.999,  0.010, 0.3, 3.0s
ID 30-30: * 12   4  194 P63/mmc       11.93 4f 2b 2a 4f ,  vol=243.5 Å³ 0.560, -4.912, 0.286, 0.092
Metrics: Wr=2.9256, R2=0.9991, Chi2=0.0102, score=0.3264, accepted=True, E=-6.2717, dE=0.0011
Early stop: excellent solution found.

Final refinement results: Wr=2.9256, R2=0.9991, Chi2=0.0102
Best structure saved to 0510/cifs/Match_AsErPt_194.cif
Accepted solution: spg=194, Wr=2.9256, R2=0.9991, Chi2=0.0102, score=0.3264, E=-6.2717, dE=0.0011, 
Good fit found early: spg=194, R2=0.9991, Chi2=0.0102, dE_global=0.0011. Stopping search after pair 7/323 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 52.9s
  2) Structure inference: 44m 20.7s
  Total: 59m 13.6s
Best solution: spg=194, Wr=2.9256, R2=0.9991, Chi2=0.0102, score=0.3264, E=-6.2717, dE=0.0011, 
Return best result in spg=194.
Best inferred-SG score observed: 0.3264