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B2Cr_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Cr
Crystal Systemhexagonal
Input SG191
Solved SG156
R20.9957
Chi20.0533
Rwp/Wr5.5104
Statusaccepted
Valid Structures10
Candidates316
Total Time10m 20.3s
Search Details
Phase 1 SGs93
Phase 2 Pairs212
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
177 1 88 385.8 0.1547 78 9 6.886 12.128 2.623 178 1 98 353.2 0.1659 51 15 6.929 6.064 9.604 179 1 186 254.7 0.0651 90 26 6.987 7.235 5.619 180 1 189 284.4 0.0624 88 25 7.044 8.862 4.182 181 2 148 424.9 0.0968 155 6 7.065 4.537 23.838 182 1 120 353.2 0.1659 54 15 7.130 6.064 9.604 183 2 177 254.7 0.0651 94 26 7.141 7.235 5.619 184 2 163 284.4 0.0624 92 25 7.202 8.862 4.182 185 1 80 333.8 0.0853 138 12 7.653 10.255 3.174 186 2 177 284.4 0.0624 104 25 7.657 8.862 4.182 187 1 88 353.2 0.1659 63 15 7.702 6.064 9.604 188 2 121 333.8 0.0853 141 12 7.736 10.255 3.174 189 1 80 395.4 0.0616 126 15 7.754 7.251 7.520 190 1 98 377.1 0.1659 54 17 7.815 6.064 10.255 191 1 120 377.1 0.1659 56 17 7.958 6.064 10.255 192 2 121 395.4 0.0616 133 15 7.966 7.251 7.520 193 1 119 353.2 0.1659 75 15 8.403 6.064 9.604 194 1 88 377.1 0.1659 66 17 8.640 6.064 10.255 195 2 148 374.2 0.1547 130 9 8.755 12.128 2.938 196 1 187 385.7 0.0484 152 21 8.956 12.623 2.795 197 1 180 508.2 0.0314 147 24 9.065 6.186 15.333 198 1 180 595.3 0.0236 226 17 9.211 18.526 2.003 199 1 185 280.7 0.1433 76 26 9.238 6.064 8.815 200 1 82 416.1 0.0815 147 14 9.302 8.576 5.658 201 1 119 377.1 0.1659 80 17 9.512 6.064 10.255 202 1 80 385.8 0.1547 156 9 9.738 12.128 2.623 203 2 121 385.8 0.1547 158 9 9.800 12.128 2.623 204 1 187 378.0 0.0599 136 30 10.840 10.255 4.150 205 1 80 353.2 0.1659 126 15 10.892 6.064 9.604 206 2 121 353.2 0.1659 135 15 11.274 6.064 9.604 207 1 160 424.9 0.0968 414 6 11.547 4.537 23.838 208 1 80 377.1 0.1659 132 17 12.218 6.064 10.255 209 2 121 377.1 0.1659 142 17 12.673 6.064 10.255 210 1 186 280.7 0.1433 144 26 12.716 6.064 8.815 211 1 187 428.6 0.1179 144 25 14.262 11.841 3.530 212 1 187 449.8 0.1072 156 24 14.354 12.623 3.260 [Pair 1/212] vol=23.0 ų, spg=164, dims= 2.960 3.032: 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 5.31 2d 1b , vol=23.0 ų 0.876, -8.006, 0.003, 0.000 5.510, 0.996, 0.053, -0.7, 13.0s [best-energy-ok] Metrics: Wr=5.5104, R2=0.9957, Chi2=0.0533, score=-0.7212, accepted=True, E=-8.0063, dE=0.0000 Final refinement results: Wr=5.5104, R2=0.9957, Chi2=0.0533 Best structure saved to 0510/cifs/Match_B2Cr_164.cif Accepted solution: spg=164, Wr=5.5104, R2=0.9957, Chi2=0.0533, score=-0.7212, E=-8.0063, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 1 structures have been explored [Pair 2/212] vol=23.0 ų, spg=187, dims= 2.960 3.032: 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 3/212] vol=23.0 ų, spg=191, dims= 2.960 3.032: 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 5.31 2c 1b , vol=23.0 ų 0.876, -8.006, 0.003, 0.000 5.510, 0.996, 0.053, -0.7, 1.1s [best-energy-ok] Metrics: Wr=5.5104, R2=0.9957, Chi2=0.0533, score=-0.7212, accepted=True, E=-8.0063, dE=0.0000 Final refinement results: Wr=5.5104, R2=0.9957, Chi2=0.0533 Best structure saved to 0510/cifs/Match_B2Cr_191.cif Accepted solution: spg=191, Wr=5.5104, R2=0.9957, Chi2=0.0533, score=-0.7212, E=-8.0063, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 4/212] vol=23.0 ų, spg=183, dims= 2.960 3.032: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['2b'], ['1a']] ID 3-1: * 3 4 183 P6mm 5.31 2b 1a , vol=23.0 ų 0.879, -8.037, 0.010, 0.058 5.534, 0.996, 0.054, -0.7, 1.4s [best-energy-ok] ID 4-2: * 3 4 183 P6mm 5.31 2b 1a , vol=23.0 ų 0.879, -8.037, 0.010, 0.058 5.534, 0.996, 0.054, -0.7, 1.5s [best-energy-ok] ID 5-3: * 3 4 183 P6mm 5.31 2b 1a , vol=23.0 ų 0.879, -8.037, 0.010, 0.058 5.534, 0.996, 0.054, -0.7, 1.4s ID 6-6: * 3 4 183 P6mm 5.31 2b 1a , vol=23.0 ų 0.879, -8.037, 0.010, 0.058 5.515, 0.996, 0.053, -0.7, 1.3s [best-energy-ok] Metrics: Wr=5.5155, R2=0.9957, Chi2=0.0534, score=-0.7233, accepted=True, E=-8.0372, dE=0.0000 Final refinement results: Wr=5.5155, R2=0.9957, Chi2=0.0534 Best structure saved to 0510/cifs/Match_B2Cr_183.cif Accepted solution: spg=183, Wr=5.5155, R2=0.9957, Chi2=0.0534, score=-0.7233, E=-8.0372, dE=0.0000, Good fit found for spg=183, but skipping early stop because only 6 structures have been explored [Pair 5/212] vol=23.0 ų, spg=156, dims= 2.960 3.032: 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 5.31 1c 1a 1b , vol=23.0 ų 0.879, -8.037, 0.009, 0.086 5.535, 0.996, 0.054, -0.7, 1.5s [best-energy-ok] ID 8-2: * 3 5 156 P3m1 5.31 1c 1a 1b , vol=23.0 ų 0.876, -8.006, 0.004, 0.098 8.153, 0.991, 0.117, -1.8, 1.3s ID 9-3: * 3 5 156 P3m1 5.31 1c 1a 1b , vol=23.0 ų 0.879, -8.037, 0.009, 0.086 5.520, 0.996, 0.054, -0.7, 1.3s [best-energy-ok] ID 10-4: * 3 5 156 P3m1 5.31 1c 1a 1b , vol=23.0 ų 0.879, -8.037, 0.010, 0.058 5.515, 0.996, 0.053, -0.7, 1.3s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.5155, R2=0.9957, Chi2=0.0534, score=-0.7233, accepted=True, E=-8.0372, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.5155, R2=0.9957, Chi2=0.0534 Best structure saved to 0510/cifs/Match_B2Cr_156.cif Accepted solution: spg=156, Wr=5.5155, R2=0.9957, Chi2=0.0534, score=-0.7233, E=-8.0372, dE=0.0000, Good fit found early: spg=156, R2=0.9957, Chi2=0.0534, dE_global=0.0000. Stopping search after pair 5/212 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 52.5s 2) Structure inference: 5m 27.8s Total: 10m 20.3s Best solution: spg=164, Wr=5.5104, R2=0.9957, Chi2=0.0533, score=-0.7212, E=-8.0063, dE=0.0309, Return best result in spg=164. Best inferred-SG score observed: -0.7212