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BiPmRh2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiPmRh2
Crystal Systemcubic
Input SG225
Solved SG225
R20.9985
Chi20.012
Rwp/Wr3.8327
Statusaccepted
Valid Structures10
Candidates1645
Total Time11m 00.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs377
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
332 4 25 231.4 0.0016 200 16 1.526 6.899 6.884 4.872 333 1 88 1309.9 0.0003 124 17 1.540 9.745 13.794 334 7 57 330.1 0.0019 258 8 1.580 6.497 6.891 7.374 335 7 57 330.1 0.0019 258 8 1.580 6.891 6.497 7.374 336 1 26 496.3 0.0012 216 9 1.587 6.891 5.209 13.825 337 7 57 330.1 0.0019 275 8 1.632 6.497 7.374 6.891 338 7 57 330.1 0.0019 275 8 1.632 6.891 7.374 6.497 339 1 17 188.9 0.0726 18 12 1.645 3.445 6.889 7.959 340 2 49 188.9 0.0726 18 12 1.645 3.445 6.889 7.959 341 2 49 188.9 0.0726 18 12 1.645 6.889 3.445 7.959 342 7 57 330.1 0.0019 284 8 1.658 7.374 6.497 6.891 343 7 57 330.1 0.0019 284 8 1.658 7.374 6.891 6.497 344 1 17 188.9 0.0726 20 12 1.734 3.445 7.959 6.889 345 2 49 188.9 0.0726 20 12 1.734 3.445 7.959 6.889 346 2 49 188.9 0.0726 20 12 1.734 7.959 3.445 6.889 347 4 25 227.7 0.0007 584 16 1.792 4.155 3.980 13.768 348 4 25 231.4 0.0016 280 16 1.806 6.899 4.872 6.884 349 4 26 353.6 0.0003 522 22 1.901 6.161 4.156 13.810 350 4 26 330.1 0.0019 374 8 1.903 7.374 6.497 6.891 351 4 26 330.1 0.0019 374 8 1.903 7.374 6.891 6.497 352 4 26 330.1 0.0019 402 8 1.973 6.497 6.891 7.374 353 2 111 141.7 0.1078 28 13 2.160 3.445 11.941 354 13 51 176.4 0.0013 441 28 2.377 3.080 4.157 13.773 355 13 51 139.9 0.0286 184 7 2.446 13.825 2.436 4.155 356 3 26 139.9 0.0286 204 7 2.576 2.436 4.155 13.825 357 3 26 139.9 0.0286 204 7 2.576 2.436 13.825 4.155 358 2 49 188.9 0.0726 26 26 2.850 6.889 7.959 3.445 359 2 49 188.9 0.0726 26 26 2.850 7.959 6.889 3.445 360 13 51 197.9 0.0185 184 15 3.454 13.825 3.445 4.155 361 3 26 197.9 0.0185 204 15 3.637 3.445 4.155 13.825 362 3 26 197.9 0.0185 204 15 3.637 3.445 13.825 4.155 363 13 51 139.9 0.0286 445 7 3.804 4.155 2.436 13.825 364 2 123 283.4 0.1104 24 29 4.179 4.872 11.939 365 13 51 188.9 0.0726 123 12 4.300 6.889 7.959 3.445 366 13 51 188.9 0.0726 127 12 4.369 7.959 6.889 3.445 367 2 127 283.4 0.1104 32 29 4.825 4.872 11.939 368 3 26 188.9 0.0726 156 12 4.843 3.445 6.889 7.959 369 3 26 188.9 0.0726 156 12 4.843 3.445 7.959 6.889 370 7 123 141.7 0.1078 143 13 4.882 3.445 11.941 371 13 51 197.9 0.0185 445 15 5.371 4.155 3.445 13.825 372 13 51 188.9 0.0726 226 12 5.829 7.959 3.445 6.889 373 3 26 188.9 0.0726 108 28 6.018 7.959 6.889 3.445 374 13 51 188.9 0.0726 255 12 6.191 6.889 3.445 7.959 375 13 51 188.9 0.0726 210 28 8.392 3.445 7.959 6.889 376 13 51 188.9 0.0726 243 29 9.183 3.445 6.889 7.959 377 2 164 658.3 0.0193 304 28 11.092 6.892 16.003 [Pair 1/377] vol=327.2 ų, spg=225, dims= 6.891: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 11.36 4b 4a 8c , vol=327.2 ų 0.987, -6.330, 0.005, 0.000 3.833, 0.999, 0.012, -0.0, 8.7s [best-energy-ok] Metrics: Wr=3.8327, R2=0.9985, Chi2=0.0120, score=-0.0377, accepted=True, E=-6.3304, dE=0.0000 Final refinement results: Wr=3.8327, R2=0.9985, Chi2=0.0120 Best structure saved to 0510/cifs/Match_BiPmRh2_225.cif Accepted solution: spg=225, Wr=3.8327, R2=0.9985, Chi2=0.0120, score=-0.0377, E=-6.3304, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/377] vol=327.2 ų, spg=216, dims= 6.891: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 11.36 4d 4b 4c 4a , vol=327.2 ų 0.984, -6.030, 0.019, 0.000 5.058, 0.997, 0.021, -0.5, 1.7s [Pair 3/377] vol=81.8 ų, spg=47, dims= 4.874 6.891 2.436: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 3-1: * 4 3 47 Pmmm 11.36 1g 1d 1f 1a , vol=81.8 ų 0.347, -4.767, 0.149, 0.000 [Pair 4/377] vol=81.8 ų, spg=47, dims= 6.891 4.874 2.436: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 4-1: * 4 3 47 Pmmm 11.36 1g 1d 1f 1a , vol=81.8 ų 0.347, -4.767, 0.149, 0.000 [Pair 5/377] vol=81.8 ų, spg=25, dims= 4.874 6.891 2.436: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']] ID 5-1: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.418, -4.708, 0.156, 0.000 ID 6-2: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.357, -4.541, 0.198, 0.000 ID 7-3: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.351, -4.769, 0.147, 0.000 ID 8-4: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.493, -4.739, 0.157, 0.000 ID 9-5: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.593, -4.572, 0.194, 0.000 ID 10-6: * 4 7 25 Pmm2 11.36 1c 1b 1d 1a , vol=81.8 ų 0.351, -4.769, 0.147, 0.000 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: 9m 57.4s 2) Structure inference: 1m 03.0s Total: 11m 00.5s Best solution: spg=225, Wr=3.8327, R2=0.9985, Chi2=0.0120, score=-0.0377, E=-6.3304, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.0377