Back to search page
Ba4BiO12Pb3_12
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaBa4BiO12Pb3
Crystal Systemmonoclinic
Input SG12
Solved SG47
R20.9903
Chi20.1056
Rwp/Wr9.7744
Statusaccepted
Valid Structures10
Candidates424
Total Time25m 49.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs260
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
223 2 25 498.1 0.0505 228 19 1.259 18.296 4.379 6.217 224 2 25 333.5 0.0295 368 28 1.272 4.379 24.472 3.112 225 2 25 333.5 0.0295 390 28 1.309 3.112 24.472 4.379 226 1 159 820.3 0.0165 294 26 1.363 7.130 18.633 227 2 25 335.4 0.0528 368 21 1.401 4.372 6.175 12.422 228 2 25 461.0 0.0223 476 24 1.410 4.387 33.891 3.100 229 2 47 473.6 0.1082 144 22 1.419 6.175 6.217 12.338 230 2 25 461.0 0.0223 498 24 1.442 3.100 33.891 4.387 231 1 38 593.1 0.0806 332 10 1.482 4.369 4.423 30.690 232 1 47 643.5 0.0964 140 20 1.488 3.901 10.689 15.432 233 1 47 643.5 0.0964 140 20 1.488 3.901 15.432 10.689 234 1 47 643.5 0.0964 140 20 1.488 10.689 3.901 15.432 235 1 47 643.5 0.0964 140 20 1.488 10.689 15.432 3.901 236 1 47 643.5 0.0964 140 20 1.488 15.432 3.901 10.689 237 1 47 643.5 0.0964 140 20 1.488 15.432 10.689 3.901 238 2 25 498.1 0.0505 324 19 1.501 6.217 18.296 4.379 239 1 47 830.0 0.0626 150 21 1.507 7.008 7.091 16.702 240 1 47 830.0 0.0626 150 21 1.507 7.008 16.702 7.091 241 1 47 830.0 0.0626 150 21 1.507 16.702 7.008 7.091 242 2 65 664.1 0.0985 122 23 1.521 12.197 8.758 6.217 243 1 47 664.1 0.0985 130 23 1.570 12.197 8.758 6.217 244 1 47 664.1 0.0985 130 23 1.570 12.197 6.217 8.758 245 1 47 664.1 0.0985 130 23 1.570 8.758 12.197 6.217 246 1 47 664.1 0.0985 130 23 1.570 8.758 6.217 12.197 247 1 47 664.1 0.0985 130 23 1.570 6.217 12.197 8.758 248 1 47 664.1 0.0985 130 23 1.570 6.217 8.758 12.197 249 2 65 664.1 0.0985 134 23 1.594 8.758 12.197 6.217 250 2 25 333.5 0.0295 630 28 1.664 3.112 4.379 24.472 251 2 173 820.3 0.0165 456 26 1.698 7.130 18.633 252 1 38 664.1 0.0985 152 23 1.698 6.217 12.197 8.758 253 6 123 298.3 0.1383 295 20 1.699 4.396 15.437 254 1 38 664.1 0.0985 176 23 1.827 6.217 8.758 12.197 255 2 25 473.6 0.1082 240 22 1.832 12.338 6.175 6.217 256 2 25 498.1 0.0505 492 19 1.849 6.217 4.379 18.296 257 2 25 461.0 0.0223 836 24 1.869 4.387 3.100 33.891 258 6 123 474.0 0.0806 264 30 1.984 6.175 12.434 259 3 186 820.3 0.0165 656 26 2.036 7.130 18.633 260 2 25 473.6 0.1082 372 22 2.281 6.175 6.217 12.338 [Pair 1/260] vol=333.8 ų, spg=47, dims= 8.711 6.163 6.217: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] [Pair 2/260] vol=333.8 ų, spg=47, dims= 6.163 8.711 6.217: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] [Pair 3/260] vol=333.8 ų, spg=47, dims= 6.163 6.217 8.711: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] ID 1-25: * 20 10 47 Pmmm 7.82 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=333.8 ų 0.963, -4.492, 0.162, 0.064 10.678, 0.988, 0.126, -2.8, 17.7s [best-energy-ok] Metrics: Wr=10.6784, R2=0.9884, Chi2=0.1260, score=-2.8140, accepted=False, E=-4.4916, dE=0.0000 Final refinement results: Wr=10.6784, R2=0.9884, Chi2=0.1260 Best structure saved to 0518/cifs/Match_Ba4BiO12Pb3_47.cif WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] ID 2-40: * 20 10 47 Pmmm 7.82 2r 1c 1a 1f 4u 4u 2t 1d 1b 2s 1h , vol=333.8 ų 0.965, -4.516, 0.155, 0.099 9.774, 0.990, 0.106, -2.4, 11.5s [best-energy-ok] Metrics: Wr=9.7744, R2=0.9903, Chi2=0.1056, score=-2.4455, accepted=True, E=-4.5159, dE=0.0000 Final refinement results: Wr=9.7744, R2=0.9903, Chi2=0.1056 Best structure saved to 0518/cifs/Match_Ba4BiO12Pb3_47.cif Accepted solution: spg=47, Wr=9.7744, R2=0.9903, Chi2=0.1056, score=-2.4455, E=-4.5159, dE=0.0000, Good fit found for spg=47, but skipping early stop because only 2 structures have been explored [Pair 4/260] vol=501.5 ų, spg=47, dims= 10.671 7.560 6.217: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] [Pair 5/260] vol=501.5 ų, spg=47, dims= 10.671 6.217 7.560: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] ID 3-24: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.537, -2.781, 0.279, 0.072 WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] [Pair 6/260] vol=501.5 ų, spg=47, dims= 7.560 10.671 6.217: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] ID 4-29: * 20 10 47 Pmmm 5.20 2r 1c 1a 1f 4u 4u 2t 1d 1b 2s 1h , vol=501.5 ų 0.407, -1.886, 0.227, 0.072 [Pair 7/260] vol=501.5 ų, spg=47, dims= 6.217 10.671 7.560: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] ID 5-24: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.697, -3.584, 0.113, 0.157 ID 6-30: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.692, -3.611, 0.123, 0.079 ID 7-42: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.686, -3.606, 0.129, 0.097 WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']] ID 8-40: * 20 10 47 Pmmm 5.20 2r 1c 1a 1f 4u 4u 2t 1d 1b 2s 1h , vol=501.5 ų 0.719, -4.394, 0.091, 0.089 58.079, 0.657, 3.728, -23.0, 20.0s [Pair 8/260] vol=501.5 ų, spg=47, dims= 7.560 6.217 10.671: 2 WP choices. WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']] ID 9-30: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.329, -4.883, 0.013, 0.086 ID 10-58: * 20 10 47 Pmmm 5.20 2s 1h 1f 1a 4u 4u 2t 1d 1b 2r 1c , vol=501.5 ų 0.255, -5.040, 0.009, 0.086 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: 15m 41.6s 2) Structure inference: 10m 07.9s Total: 25m 49.5s Best solution: spg=47, Wr=9.7744, R2=0.9903, Chi2=0.1056, score=-2.4455, E=-4.5159, dE=0.5236, Return best result in spg=47. Best inferred-SG score observed: -2.4455