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B4CeLaRh6_47
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4CeLaRh6
Crystal Systemorthorhombic
Input SG47
Solved SG164
R20.999
Chi20.0155
Rwp/Wr3.1849
Statusaccepted
Valid Structures10
Candidates387
Total Time14m 33.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs215
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
177 2 57 673.8 0.0151 374 8 2.644 10.464 13.440 4.792 178 2 57 673.8 0.0151 380 8 2.665 13.440 10.464 4.792 179 3 38 405.5 0.0139 267 22 2.680 6.247 6.780 9.575 180 2 55 673.8 0.0151 392 8 2.707 13.440 10.464 4.792 181 2 55 673.8 0.0151 392 8 2.707 10.464 13.440 4.792 182 2 62 673.8 0.0151 457 8 2.922 13.440 4.792 10.464 183 2 62 673.8 0.0151 457 8 2.922 10.464 4.792 13.440 184 1 187 315.6 0.1781 52 24 3.015 6.806 7.867 185 1 164 315.6 0.1781 60 24 3.238 6.806 7.867 186 1 26 286.9 0.1145 132 21 3.601 6.571 6.247 6.990 187 1 26 286.9 0.1145 132 21 3.601 6.990 6.247 6.571 188 2 136 653.6 0.0235 200 22 3.630 11.740 4.742 189 2 136 668.5 0.0172 226 25 3.660 13.542 3.645 190 1 26 286.8 0.1411 132 22 4.001 6.975 6.584 6.247 191 1 26 405.5 0.0834 162 26 4.628 6.780 6.247 9.575 192 1 26 405.5 0.0834 162 26 4.628 6.247 9.575 6.780 193 1 26 405.5 0.0834 162 26 4.628 6.780 9.575 6.247 194 1 26 413.7 0.0961 252 15 4.749 6.247 2.983 22.203 195 1 26 413.7 0.0961 252 15 4.749 6.247 22.203 2.983 196 2 55 749.8 0.0667 326 9 4.968 8.493 9.220 9.575 197 2 55 749.8 0.0667 326 9 4.968 9.220 8.493 9.575 198 2 57 749.8 0.0667 326 9 4.968 8.493 9.220 9.575 199 2 57 749.8 0.0667 328 9 4.983 9.220 8.493 9.575 200 2 57 749.8 0.0667 334 9 5.028 9.220 9.575 8.493 201 1 26 413.7 0.0961 284 15 5.041 2.983 22.203 6.247 202 2 55 749.8 0.0667 336 9 5.043 9.220 9.575 8.493 203 2 62 749.8 0.0667 368 9 5.278 8.493 9.220 9.575 204 2 62 749.8 0.0667 368 9 5.278 9.220 9.575 8.493 205 2 62 749.8 0.0667 382 9 5.377 9.220 8.493 9.575 206 3 38 405.5 0.0834 228 26 5.490 6.780 9.575 6.247 207 2 55 591.8 0.0923 290 14 5.806 5.560 3.810 27.936 208 2 55 591.8 0.0923 290 14 5.806 3.810 5.560 27.936 209 3 38 405.5 0.0834 267 26 5.941 6.780 6.247 9.575 210 2 62 591.8 0.0578 287 24 6.185 5.560 27.936 3.810 211 2 62 615.6 0.0871 365 15 6.703 2.826 16.072 13.552 212 2 57 591.8 0.0923 514 14 7.729 27.936 3.810 5.560 213 2 57 591.8 0.0923 526 14 7.819 27.936 5.560 3.810 214 2 62 615.6 0.0871 561 15 8.310 16.072 2.826 13.552 215 2 62 591.8 0.0479 623 26 8.781 5.560 3.810 27.936 [Pair 1/215] vol=248.3 ų, spg=191, dims= 9.582 3.122: 1 WP choices. WP #1: spg=191, count=3, dof=2, n_wps=4, wyckoff=[['4h'], ['1b'], ['1a'], ['6i']] [Pair 2/215] vol=165.5 ų, spg=47, dims= 9.581 5.533 3.122: 2 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['2r', '2q'], ['1g'], ['1a'], ['4v', '1f', '1d']] WP #2: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['4v'], ['1e'], ['1c'], ['2r', '2q', '1h', '1b']] [Pair 3/215] vol=165.5 ų, spg=191, dims= 5.532 6.245: 1 WP choices. WP #1: spg=191, count=3, dof=2, n_wps=4, wyckoff=[['4h'], ['1b'], ['1a'], ['6i']] ID 1-3: * 12 4 191 P6/mmm 9.43 4h 1b 1a 6i , vol=165.5 ų 0.963, -7.033, 0.153, 0.065 3.198, 0.999, 0.016, 0.2, 12.8s [best-energy-ok] ID 2-4: * 12 4 191 P6/mmm 9.43 4h 1b 1a 6i , vol=165.5 ų 0.960, -7.087, 0.156, 0.093 3.197, 0.999, 0.016, 0.2, 4.1s [best-energy-ok] ID 3-5: * 12 4 191 P6/mmm 9.43 4h 1b 1a 6i , vol=165.5 ų 0.964, -7.033, 0.152, 0.083 3.204, 0.999, 0.016, 0.2, 3.3s ID 4-8: * 12 4 191 P6/mmm 9.43 4h 1b 1a 6i , vol=165.5 ų 0.963, -7.033, 0.153, 0.065 3.198, 0.999, 0.016, 0.2, 3.7s ID 5-11: * 12 4 191 P6/mmm 9.43 4h 1b 1a 6i , vol=165.5 ų 0.960, -7.087, 0.156, 0.093 3.197, 0.999, 0.016, 0.2, 4.1s Metrics: Wr=3.1966, R2=0.9990, Chi2=0.0156, score=0.2167, accepted=True, E=-7.0871, dE=0.0000 Final refinement results: Wr=3.1966, R2=0.9990, Chi2=0.0156 Best structure saved to 0510/cifs/Match_B4CeLaRh6_191.cif Accepted solution: spg=191, Wr=3.1966, R2=0.9990, Chi2=0.0156, score=0.2167, E=-7.0871, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 5 structures have been explored [Pair 4/215] vol=165.5 ų, spg=47, dims= 5.533 9.581 3.122: 2 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['2r', '2q'], ['1g'], ['1a'], ['4v', '1f', '1d']] WP #2: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['4v'], ['1e'], ['1c'], ['2r', '2q', '1h', '1b']] [Pair 5/215] vol=165.5 ų, spg=47, dims= 9.581 3.122 5.533: 2 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['2r', '2q'], ['1g'], ['1a'], ['4v', '1f', '1d']] WP #2: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['4v'], ['1e'], ['1c'], ['2r', '2q', '1h', '1b']] [Pair 6/215] vol=165.5 ų, spg=47, dims= 3.122 9.581 5.533: 2 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['2r', '2q'], ['1g'], ['1a'], ['4v', '1f', '1d']] ID 6-4: * 12 7 47 Pmmm 9.43 2r 2q 1g 1a 4v 1f 1d , vol=165.5 ų 0.985, -5.410, 0.286, 0.064 4.547, 0.998, 0.032, -0.3, 4.4s ID 7-12: * 12 7 47 Pmmm 9.43 2r 2q 1g 1a 4v 1f 1d , vol=165.5 ų 0.985, -5.410, 0.284, 0.021 4.635, 0.998, 0.033, -0.4, 4.3s ID 8-15: * 12 7 47 Pmmm 9.43 2r 2q 1g 1a 4v 1f 1d , vol=165.5 ų 0.985, -5.410, 0.282, 0.093 4.500, 0.998, 0.031, -0.3, 4.9s ID 9-20: * 12 7 47 Pmmm 9.43 2r 2q 1g 1a 4v 1f 1d , vol=165.5 ų 0.985, -5.410, 0.279, 0.333 7.340, 0.995, 0.082, -1.5, 3.6s WP #2: spg=47, count=1, dof=4, n_wps=7, wyckoff=[['4v'], ['1e'], ['1c'], ['2r', '2q', '1h', '1b']] [Pair 7/215] vol=165.5 ų, spg=25, dims= 9.581 3.122 5.533: 1 WP choices. WP #1: spg=25, count=1, dof=12, n_wps=8, wyckoff=[['2g', '2g'], ['1b'], ['1a'], ['2h', '2h', '1d', '1c']] [Pair 8/215] vol=165.5 ų, spg=164, dims= 5.532 6.245: 1 WP choices. WP #1: spg=164, count=7, dof=4, n_wps=5, wyckoff=[['2d', '2d'], ['1b'], ['1a'], ['6i']] ID 10-2: * 12 6 164 P-3m1 9.43 2d 2d 1b 1a 6i , vol=165.5 ų 0.987, -7.481, 0.004, 0.091 3.185, 0.999, 0.016, 0.2, 2.7s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.1849, R2=0.9990, Chi2=0.0155, score=0.2214, accepted=True, E=-7.4812, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.1849, R2=0.9990, Chi2=0.0155 Best structure saved to 0510/cifs/Match_B4CeLaRh6_164.cif Accepted solution: spg=164, Wr=3.1849, R2=0.9990, Chi2=0.0155, score=0.2214, E=-7.4812, dE=0.0000, Good fit found early: spg=164, R2=0.9990, Chi2=0.0155, dE_global=0.0000. Stopping search after pair 8/215 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 35.5s 2) Structure inference: 2m 58.0s Total: 14m 33.5s Best solution: spg=164, Wr=3.1849, R2=0.9990, Chi2=0.0155, score=0.2214, E=-7.4812, dE=0.0000, Return best result in spg=164. Best inferred-SG score observed: 0.2214