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B2Ho_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Ho
Crystal Systemhexagonal
Input SG191
Solved SG156
R20.9984
Chi20.0224
Rwp/Wr3.9329
Statusaccepted
Valid Structures10
Candidates1271
Total Time13m 05.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs850
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
815 1 67 919.4 0.0687 167 10 7.711 7.668 5.694 21.055 816 1 67 919.4 0.0687 169 10 7.757 5.694 7.668 21.055 817 2 58 464.0 0.1143 200 12 7.987 8.912 4.572 11.389 818 2 58 464.0 0.1143 200 12 7.987 4.572 8.912 11.389 819 2 186 288.5 0.0746 318 18 8.096 4.424 17.019 820 2 62 464.0 0.1143 213 12 8.243 8.912 11.389 4.572 821 2 62 464.0 0.1143 213 12 8.243 4.572 11.389 8.912 822 1 186 432.7 0.0691 144 30 8.266 7.663 8.510 823 2 58 445.1 0.1176 258 10 8.267 13.740 5.177 6.257 824 2 58 445.1 0.1176 258 10 8.267 5.177 13.740 6.257 825 2 58 445.1 0.1176 267 10 8.410 13.740 6.257 5.177 826 2 58 445.1 0.1176 267 10 8.410 6.257 13.740 5.177 827 2 58 464.0 0.1143 227 12 8.509 11.389 4.572 8.912 828 2 58 464.0 0.1143 227 12 8.509 4.572 11.389 8.912 829 2 62 445.1 0.1176 288 10 8.734 13.740 6.257 5.177 830 2 62 445.1 0.1176 288 10 8.734 5.177 6.257 13.740 831 2 62 464.0 0.1143 249 12 8.912 11.389 8.912 4.572 832 2 62 464.0 0.1143 249 12 8.912 4.572 8.912 11.389 833 2 62 445.1 0.1176 300 10 8.915 13.740 5.177 6.257 834 2 62 445.1 0.1176 300 10 8.915 6.257 5.177 13.740 835 5 156 209.7 0.1176 360 19 9.039 6.983 4.966 836 2 58 464.0 0.1143 263 12 9.159 8.912 11.389 4.572 837 2 58 464.0 0.1143 263 12 9.159 11.389 8.912 4.572 838 2 62 464.0 0.1143 297 12 9.733 8.912 4.572 11.389 839 2 62 464.0 0.1143 297 12 9.733 11.389 4.572 8.912 840 1 186 419.5 0.1176 162 28 10.326 6.983 9.932 841 1 187 683.2 0.0840 156 25 10.704 5.694 24.331 842 1 187 644.1 0.0701 192 25 10.723 15.323 3.168 843 1 187 611.1 0.0958 152 30 11.498 11.854 5.022 844 1 82 724.4 0.1480 196 15 12.154 12.114 4.937 845 4 63 919.4 0.0687 497 10 13.302 7.668 5.694 21.055 846 4 63 919.4 0.0687 517 10 13.567 5.694 7.668 21.055 847 4 63 919.4 0.0687 595 10 14.555 21.055 5.694 7.668 848 4 63 919.4 0.0687 629 10 14.965 21.055 7.668 5.694 849 4 63 919.4 0.0687 755 10 16.395 5.694 21.055 7.668 850 4 63 919.4 0.0687 769 10 16.546 7.668 21.055 5.694 [Pair 1/850] vol=35.9 ų, spg=164, dims= 3.287 3.831: 1 WP choices. WP #1: spg=164, count=9, dof=1, n_wps=2, wyckoff=[['2d'], ['1b']] ID 1-2: * 3 3 164 P-3m1 8.64 2d 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.000 3.951, 0.998, 0.023, -0.1, 8.9s [best-energy-ok] Metrics: Wr=3.9505, R2=0.9984, Chi2=0.0226, score=-0.0872, accepted=True, E=-6.5771, dE=0.0000 Final refinement results: Wr=3.9505, R2=0.9984, Chi2=0.0226 Best structure saved to 0510/cifs/Match_B2Ho_164.cif Accepted solution: spg=164, Wr=3.9505, R2=0.9984, Chi2=0.0226, score=-0.0872, E=-6.5771, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 1 structures have been explored [Pair 2/850] vol=35.9 ų, spg=187, dims= 3.287 3.831: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=2, wyckoff=[['2i'], ['1c']] WP #2: spg=187, count=1, dof=0, n_wps=3, wyckoff=[['1e', '1d'], ['1b']] [Pair 3/850] vol=35.9 ų, spg=191, dims= 3.287 3.831: 3 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2e'], ['1b']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['2c'], ['1b']] ID 2-1: * 3 2 191 P6/mmm 8.64 2c 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.000 3.951, 0.998, 0.023, -0.1, 1.4s [best-energy-ok] Metrics: Wr=3.9505, R2=0.9984, Chi2=0.0226, score=-0.0872, accepted=True, E=-6.5771, dE=0.0000 Final refinement results: Wr=3.9505, R2=0.9984, Chi2=0.0226 Best structure saved to 0510/cifs/Match_B2Ho_191.cif Accepted solution: spg=191, Wr=3.9505, R2=0.9984, Chi2=0.0226, score=-0.0872, E=-6.5771, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 4/850] vol=35.9 ų, spg=183, dims= 3.287 3.831: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['2b'], ['1a']] ID 3-1: * 3 4 183 P6mm 8.64 2b 1a , vol=35.9 ų 0.958, -6.577, 0.001, 0.099 3.936, 0.998, 0.022, -0.1, 1.5s [best-energy-ok] ID 4-2: * 3 4 183 P6mm 8.64 2b 1a , vol=35.9 ų 0.958, -6.577, 0.001, 0.099 3.936, 0.998, 0.022, -0.1, 1.6s ID 5-3: * 3 4 183 P6mm 8.64 2b 1a , vol=35.9 ų 0.958, -6.577, 0.001, 0.099 3.936, 0.998, 0.022, -0.1, 1.5s ID 6-6: * 3 4 183 P6mm 8.64 2b 1a , vol=35.9 ų 0.958, -6.577, 0.001, 0.099 3.946, 0.998, 0.023, -0.1, 1.5s Metrics: Wr=3.9361, R2=0.9984, Chi2=0.0224, score=-0.0813, accepted=True, E=-6.5768, dE=0.0003 Final refinement results: Wr=3.9361, R2=0.9984, Chi2=0.0224 Best structure saved to 0510/cifs/Match_B2Ho_183.cif Accepted solution: spg=183, Wr=3.9361, R2=0.9984, Chi2=0.0224, score=-0.0813, E=-6.5768, dE=0.0003, Good fit found for spg=183, but skipping early stop because only 6 structures have been explored [Pair 5/850] vol=35.9 ų, spg=156, dims= 3.287 3.831: 2 WP choices. WP #1: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c', '1a'], ['1a']] WP #2: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c', '1a'], ['1b']] ID 7-1: * 3 5 156 P3m1 8.64 1c 1a 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.072 3.944, 0.998, 0.022, -0.1, 1.5s [best-energy-ok] ID 8-2: * 3 5 156 P3m1 8.64 1c 1a 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.049 3.940, 0.998, 0.022, -0.1, 1.5s [best-energy-ok] ID 9-3: * 3 5 156 P3m1 8.64 1c 1a 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.072 3.933, 0.998, 0.022, -0.1, 1.7s [best-energy-ok] ID 10-4: * 3 5 156 P3m1 8.64 1c 1a 1b , vol=35.9 ų 0.958, -6.577, 0.001, 0.099 3.946, 0.998, 0.023, -0.1, 1.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.9329, R2=0.9984, Chi2=0.0224, score=-0.0801, accepted=True, E=-6.5769, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.9329, R2=0.9984, Chi2=0.0224 Best structure saved to 0510/cifs/Match_B2Ho_156.cif Accepted solution: spg=156, Wr=3.9329, R2=0.9984, Chi2=0.0224, score=-0.0801, E=-6.5769, dE=0.0002, Good fit found early: spg=156, R2=0.9984, Chi2=0.0224, dE_global=0.0002. Stopping search after pair 5/850 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 42.0s 2) Structure inference: 5m 23.4s Total: 13m 05.3s Best solution: spg=156, Wr=3.9329, R2=0.9984, Chi2=0.0224, score=-0.0801, E=-6.5769, dE=0.0002, Return best result in spg=156. Best inferred-SG score observed: -0.0801