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B4CrV_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4CrV
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.9972
Chi20.0369
Rwp/Wr4.9848
Statusaccepted
Valid Structures10
Candidates147
Total Time5m 25.8s
Search Details
Phase 1 SGs83
Phase 2 Pairs84
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
43 1 141 368.4 0.0304 15 8 1.031 5.994 10.253 44 1 122 184.7 0.1000 18 8 1.287 4.218 10.381 45 1 98 184.7 0.1000 18 8 1.287 4.218 10.381 46 1 119 184.7 0.1000 28 8 1.605 4.218 10.381 47 1 184 559.7 0.0008 174 27 1.745 13.733 3.427 48 2 139 376.9 0.0065 116 13 1.952 4.199 21.377 49 1 109 184.7 0.1000 48 8 2.102 4.218 10.381 50 1 161 1119.3 0.0008 242 15 2.199 13.733 6.853 51 1 80 184.7 0.1000 56 8 2.270 4.218 10.381 52 1 82 376.9 0.0065 174 13 2.391 4.199 21.377 53 1 141 391.8 0.1624 14 12 2.412 7.270 7.413 54 2 139 368.4 0.0269 80 12 2.726 5.994 10.253 55 3 122 376.9 0.0065 232 13 2.761 4.199 21.377 56 1 82 368.4 0.0269 120 12 3.338 5.994 10.253 57 10 140 184.7 0.1000 140 8 3.590 4.218 10.381 58 3 122 368.4 0.0304 160 11 3.887 5.994 10.253 59 1 88 753.7 0.0065 186 17 3.964 5.938 21.377 60 2 139 364.7 0.0801 112 8 4.129 13.277 2.069 61 2 167 859.0 0.0111 180 14 4.696 6.940 20.594 62 1 161 859.0 0.0111 192 14 4.850 6.940 20.594 63 1 148 859.0 0.0111 192 14 4.850 6.940 20.594 64 1 82 364.7 0.0801 168 8 5.057 13.277 2.069 65 1 109 561.8 0.0582 114 13 5.674 13.230 3.210 66 3 122 364.7 0.0801 224 8 5.839 13.277 2.069 67 2 139 391.8 0.1624 84 12 5.909 7.270 7.413 68 2 167 830.1 0.0396 146 13 6.692 8.989 11.864 69 1 161 830.1 0.0396 162 13 7.049 8.989 11.864 70 1 148 830.1 0.0396 162 13 7.049 8.989 11.864 71 1 82 391.8 0.1624 126 12 7.237 7.270 7.413 72 1 109 577.3 0.0694 144 15 7.416 8.397 8.187 73 2 167 856.6 0.0526 174 12 8.009 15.661 4.033 74 3 122 391.8 0.1624 168 12 8.357 7.270 7.413 75 1 161 856.6 0.0526 204 12 8.672 15.661 4.033 76 1 148 856.6 0.0526 204 12 8.672 15.661 4.033 77 2 140 915.1 0.0209 290 17 8.695 13.277 5.191 78 2 120 915.1 0.0209 408 17 10.313 13.277 5.191 79 1 161 1147.3 0.0423 292 12 11.005 18.018 4.080 80 1 184 556.1 0.1044 150 30 12.173 9.024 7.886 81 2 167 848.9 0.1959 146 13 12.826 11.876 6.950 82 1 161 848.9 0.1959 168 13 13.759 11.876 6.950 83 1 148 848.9 0.1959 168 13 13.759 11.876 6.950 84 1 161 1099.5 0.2214 256 14 21.013 14.441 6.088 [Pair 1/84] vol=69.2 ų, spg=191, dims= 5.191 2.968: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] [Pair 2/84] vol=46.2 ų, spg=174, dims= 2.997 5.936: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] [Pair 3/84] vol=46.2 ų, spg=191, dims= 2.997 5.936: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] ID 1-1: * 6 3 191 P6/mmm 5.26 4h 1b 1a , vol=46.2 ų 0.915, -8.119, 0.001, 0.018 4.985, 0.997, 0.037, -0.5, 11.0s [best-energy-ok] ID 2-3: * 6 3 191 P6/mmm 5.26 4h 1b 1a , vol=46.2 ų 0.915, -8.119, 0.000, 0.011 4.989, 0.997, 0.037, -0.5, 1.8s ID 3-4: * 6 3 191 P6/mmm 5.26 4h 1b 1a , vol=46.2 ų 0.915, -8.119, 0.000, 0.011 4.989, 0.997, 0.037, -0.5, 1.5s ID 4-5: * 6 3 191 P6/mmm 5.26 4h 1b 1a , vol=46.2 ų 0.915, -8.119, 0.001, 0.018 4.985, 0.997, 0.037, -0.5, 1.5s Metrics: Wr=4.9848, R2=0.9972, Chi2=0.0369, score=-0.5056, accepted=True, E=-8.1189, dE=0.0000 Final refinement results: Wr=4.9848, R2=0.9972, Chi2=0.0369 Best structure saved to 0510/cifs/Match_B4CrV_191.cif Accepted solution: spg=191, Wr=4.9848, R2=0.9972, Chi2=0.0369, score=-0.5056, E=-8.1189, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 4 structures have been explored [Pair 4/84] vol=69.3 ų, spg=174, dims= 2.997 8.904: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] [Pair 5/84] vol=69.2 ų, spg=164, dims= 5.191 2.968: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] [Pair 6/84] vol=92.3 ų, spg=191, dims= 5.994 2.968: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['1b', '1a'], ['2d']] WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['2d'], ['1b', '1a']] [Pair 7/84] vol=46.2 ų, spg=164, dims= 2.997 5.936: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] ID 5-3: * 6 4 164 P-3m1 5.26 2d 2d 1b 1a , vol=46.2 ų 0.915, -8.119, 0.000, 0.085 4.986, 0.997, 0.037, -0.5, 1.9s [best-energy-ok] ID 6-8: * 6 4 164 P-3m1 5.26 2d 2d 1b 1a , vol=46.2 ų 0.915, -8.119, 0.001, 0.018 4.985, 0.997, 0.037, -0.5, 1.8s [best-energy-ok] ID 7-9: * 6 4 164 P-3m1 5.26 2d 2d 1b 1a , vol=46.2 ų 0.915, -8.119, 0.000, 0.085 4.986, 0.997, 0.037, -0.5, 1.7s Metrics: Wr=4.9848, R2=0.9972, Chi2=0.0369, score=-0.5056, accepted=True, E=-8.1189, dE=0.0000 Final refinement results: Wr=4.9848, R2=0.9972, Chi2=0.0369 Best structure saved to 0510/cifs/Match_B4CrV_164.cif Accepted solution: spg=164, Wr=4.9848, R2=0.9972, Chi2=0.0369, score=-0.5056, E=-8.1189, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 7 structures have been explored [Pair 8/84] vol=69.3 ų, spg=191, dims= 2.997 8.904: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] ID 8-5: * 6 3 191 P6/mmm 3.51 4h 1b 1a , vol=69.3 ų 0.351, -7.166, 0.100, 0.174 ID 9-6: * 6 3 191 P6/mmm 3.51 4h 1b 1a , vol=69.3 ų 0.348, -7.383, 0.084, 0.187 ID 10-7: * 6 3 191 P6/mmm 3.51 4h 1b 1a , vol=69.3 ų 0.348, -7.383, 0.084, 0.187 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 54.5s 2) Structure inference: 1m 31.3s Total: 5m 25.8s Best solution: spg=191, Wr=4.9848, R2=0.9972, Chi2=0.0369, score=-0.5056, E=-8.1189, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: -0.5056