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B2Nb_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Nb
Crystal Systemhexagonal
Input SG191
Solved SG156
R20.998
Chi20.0291
Rwp/Wr4.3611
Statusaccepted
Valid Structures10
Candidates266
Total Time9m 22.6s
Search Details
Phase 1 SGs71
Phase 2 Pairs181
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
146 1 119 480.7 0.0872 80 17 6.145 6.678 10.781 147 1 192 705.4 0.0432 60 30 6.389 6.678 18.268 148 2 177 352.8 0.0515 138 23 6.465 11.566 3.046 149 1 192 708.1 0.0301 95 26 6.499 13.900 4.232 150 1 193 708.1 0.0301 99 26 6.634 13.900 4.232 151 2 148 480.8 0.0884 145 11 6.793 5.389 19.112 152 1 181 352.7 0.1842 48 27 6.857 6.675 9.141 153 1 162 352.7 0.1842 54 27 7.273 6.675 9.141 154 1 193 705.4 0.0432 78 30 7.285 6.678 18.268 155 1 185 360.3 0.1077 100 22 7.315 5.392 14.310 156 2 177 367.4 0.1016 88 26 7.334 5.492 14.063 157 1 187 498.3 0.0392 124 30 7.421 8.801 7.428 158 2 163 367.4 0.1016 92 26 7.499 5.492 14.063 159 1 187 503.2 0.0641 176 15 7.772 4.229 32.482 160 1 80 480.7 0.0872 132 17 7.893 6.678 10.781 161 1 187 485.7 0.0523 132 26 7.919 5.446 18.908 162 1 189 352.7 0.1842 66 27 8.040 6.675 9.141 163 2 121 480.7 0.0872 142 17 8.186 6.678 10.781 164 1 185 352.7 0.1842 81 27 8.907 6.675 9.141 165 1 180 708.1 0.0269 176 29 8.922 13.900 4.232 166 2 163 352.7 0.1842 87 27 9.231 6.675 9.141 167 2 177 352.7 0.1842 90 27 9.389 6.675 9.141 168 1 186 337.6 0.0852 288 17 9.677 4.905 16.202 169 1 82 525.1 0.1197 161 15 9.748 9.440 5.892 170 1 82 601.8 0.1126 203 12 10.309 13.321 3.392 171 1 160 480.8 0.0884 342 11 10.432 5.389 19.112 172 1 180 705.4 0.0432 162 30 10.498 6.678 18.268 173 1 187 502.4 0.1016 128 28 10.721 8.463 8.099 174 1 82 557.1 0.1421 168 16 11.325 9.134 6.678 175 1 186 360.3 0.1077 252 22 11.611 5.392 14.310 176 1 186 352.7 0.1842 162 27 12.596 6.675 9.141 177 1 192 692.9 0.1602 108 24 12.882 15.421 3.364 178 1 193 692.9 0.1602 111 24 13.059 15.421 3.364 179 1 187 478.7 0.1819 124 29 13.224 7.429 10.016 180 1 187 554.4 0.1459 128 30 13.457 7.383 11.745 181 1 180 692.9 0.1602 195 24 17.309 15.421 3.364 [Pair 1/181] vol=28.0 ų, spg=164, dims= 3.113 3.338: 1 WP choices. WP #1: spg=164, count=9, dof=1, n_wps=2, wyckoff=[['2d'], ['1b']] ID 1-1: * 3 3 164 P-3m1 6.79 2d 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.081 4.364, 0.998, 0.029, -0.3, 9.8s [best-energy-ok] ID 2-2: * 3 3 164 P-3m1 6.79 2d 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.000 4.364, 0.998, 0.029, -0.3, 1.3s ID 3-3: * 3 3 164 P-3m1 6.79 2d 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.081 4.364, 0.998, 0.029, -0.3, 1.6s [best-energy-ok] Metrics: Wr=4.3644, R2=0.9980, Chi2=0.0291, score=-0.2546, accepted=True, E=-8.5190, dE=0.0002 Final refinement results: Wr=4.3644, R2=0.9980, Chi2=0.0291 Best structure saved to 0510/cifs/Match_B2Nb_164.cif Accepted solution: spg=164, Wr=4.3644, R2=0.9980, Chi2=0.0291, score=-0.2546, E=-8.5190, dE=0.0002, Good fit found for spg=164, but skipping early stop because only 3 structures have been explored [Pair 2/181] vol=28.0 ų, spg=187, dims= 3.113 3.338: 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 3/181] vol=28.0 ų, spg=191, dims= 3.113 3.338: 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 4-1: * 3 2 191 P6/mmm 6.79 2c 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.000 4.364, 0.998, 0.029, -0.3, 1.6s [best-energy-ok] Metrics: Wr=4.3644, R2=0.9980, Chi2=0.0291, score=-0.2547, accepted=True, E=-8.5192, dE=0.0000 Final refinement results: Wr=4.3644, R2=0.9980, Chi2=0.0291 Best structure saved to 0510/cifs/Match_B2Nb_191.cif Accepted solution: spg=191, Wr=4.3644, R2=0.9980, Chi2=0.0291, score=-0.2547, E=-8.5192, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 4 structures have been explored [Pair 4/181] vol=28.0 ų, spg=183, dims= 3.113 3.338: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['2b'], ['1a']] ID 5-1: * 3 4 183 P6mm 6.79 2b 1a , vol=28.0 ų 0.912, -8.519, 0.012, 0.069 4.467, 0.998, 0.030, -0.3, 1.5s [best-energy-ok] ID 6-2: * 3 4 183 P6mm 6.79 2b 1a , vol=28.0 ų 0.912, -8.519, 0.012, 0.069 4.467, 0.998, 0.030, -0.3, 1.5s ID 7-3: * 3 4 183 P6mm 6.79 2b 1a , vol=28.0 ų 0.912, -8.519, 0.012, 0.069 4.467, 0.998, 0.030, -0.3, 1.6s ID 8-6: * 3 4 183 P6mm 6.79 2b 1a , vol=28.0 ų 0.912, -8.519, 0.012, 0.069 4.361, 0.998, 0.029, -0.3, 1.7s [best-energy-ok] Metrics: Wr=4.3611, R2=0.9980, Chi2=0.0291, score=-0.2533, accepted=True, E=-8.5192, dE=0.0001 Final refinement results: Wr=4.3611, R2=0.9980, Chi2=0.0291 Best structure saved to 0510/cifs/Match_B2Nb_183.cif Accepted solution: spg=183, Wr=4.3611, R2=0.9980, Chi2=0.0291, score=-0.2533, E=-8.5192, dE=0.0001, Good fit found for spg=183, but skipping early stop because only 8 structures have been explored [Pair 5/181] vol=28.0 ų, spg=156, dims= 3.113 3.338: 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 9-1: * 3 5 156 P3m1 6.79 1c 1a 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.059 4.524, 0.998, 0.031, -0.3, 1.6s [best-energy-ok] ID 10-2: * 3 5 156 P3m1 6.79 1c 1a 1b , vol=28.0 ų 0.912, -8.519, 0.012, 0.037 4.363, 0.998, 0.029, -0.3, 1.7s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.3634, R2=0.9980, Chi2=0.0291, score=-0.2542, accepted=True, E=-8.5192, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.3634, R2=0.9980, Chi2=0.0291 Best structure saved to 0510/cifs/Match_B2Nb_156.cif Accepted solution: spg=156, Wr=4.3634, R2=0.9980, Chi2=0.0291, score=-0.2542, E=-8.5192, dE=0.0000, Good fit found early: spg=156, R2=0.9980, Chi2=0.0291, dE_global=0.0000. Stopping search after pair 5/181 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 01.1s 2) Structure inference: 5m 21.5s Total: 9m 22.6s Best solution: spg=183, Wr=4.3611, R2=0.9980, Chi2=0.0291, score=-0.2533, E=-8.5192, dE=0.0001, Return best result in spg=183. Best inferred-SG score observed: -0.2533