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LiPbPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiPbPm2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9987
Chi20.0128
Rwp/Wr3.6355
Statusaccepted
Valid Structures10
Candidates566
Total Time7m 15.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs235
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
182 1 31 195.5 0.0476 40 13 1.757 7.655 2.891 8.835 183 1 31 195.5 0.0476 40 13 1.757 7.655 8.835 2.891 184 1 17 203.0 0.0533 26 18 1.759 5.410 8.835 4.247 185 1 59 634.7 0.0035 68 20 1.771 15.329 7.654 5.410 186 1 59 703.8 0.0028 140 10 1.775 4.247 15.327 10.813 187 1 18 203.0 0.0533 27 18 1.792 8.835 4.247 5.410 188 5 59 195.5 0.0476 45 13 1.863 8.835 7.655 2.891 189 1 59 634.7 0.0035 76 20 1.872 15.329 5.410 7.654 190 5 59 195.5 0.0476 46 13 1.884 7.655 8.835 2.891 191 1 59 703.8 0.0028 160 10 1.898 4.247 10.813 15.327 192 1 18 203.0 0.0533 33 18 1.981 5.410 4.247 8.835 193 2 111 194.1 0.0643 32 18 2.057 3.825 13.262 194 1 31 203.0 0.0533 36 18 2.069 8.835 5.410 4.247 195 1 31 203.0 0.0533 36 18 2.069 8.835 4.247 5.410 196 1 59 634.7 0.0035 100 20 2.148 7.654 15.329 5.410 197 1 31 195.5 0.0476 60 13 2.151 2.891 8.835 7.655 198 1 31 195.5 0.0476 60 13 2.151 2.891 7.655 8.835 199 5 59 175.7 0.0308 81 17 2.256 7.655 5.409 4.244 200 5 59 175.7 0.0308 83 17 2.284 5.409 7.655 4.244 201 1 59 634.7 0.0035 116 20 2.313 5.410 15.329 7.654 202 1 31 203.0 0.0533 48 18 2.389 5.410 8.835 4.247 203 1 31 203.0 0.0533 48 18 2.389 5.410 4.247 8.835 204 1 31 203.0 0.0533 52 18 2.487 4.247 5.410 8.835 205 1 31 203.0 0.0533 52 18 2.487 4.247 8.835 5.410 206 5 59 175.7 0.0308 99 17 2.495 7.655 4.244 5.409 207 5 59 175.7 0.0308 102 17 2.532 4.244 7.655 5.409 208 1 59 634.7 0.0035 140 20 2.541 7.654 5.410 15.329 209 1 59 634.7 0.0035 148 20 2.613 5.410 7.654 15.329 210 5 59 175.7 0.0308 137 17 2.934 5.409 4.244 7.655 211 5 59 175.7 0.0308 138 17 2.945 4.244 5.409 7.655 212 5 59 203.0 0.0533 81 18 3.104 8.835 5.410 4.247 213 5 59 203.0 0.0533 84 18 3.161 5.410 8.835 4.247 214 5 59 195.5 0.0476 135 13 3.227 8.835 2.891 7.655 215 5 59 195.5 0.0476 141 13 3.298 2.891 8.835 7.655 216 5 59 203.0 0.0533 99 18 3.432 8.835 4.247 5.410 217 5 59 195.5 0.0476 154 13 3.447 7.655 2.891 8.835 218 5 59 203.0 0.0533 103 18 3.500 4.247 8.835 5.410 219 5 59 195.5 0.0476 159 13 3.502 2.891 7.655 8.835 220 2 123 388.3 0.0695 30 30 3.712 5.413 13.253 221 2 127 388.3 0.0695 40 30 4.286 5.413 13.253 222 5 59 203.0 0.0533 156 18 4.308 5.410 4.247 8.835 223 5 59 203.0 0.0533 157 18 4.321 4.247 5.410 8.835 224 2 191 684.1 0.0720 30 25 4.576 5.159 29.684 225 1 123 825.6 0.0266 48 30 4.658 13.275 4.685 226 7 123 194.1 0.0643 169 18 4.727 3.825 13.262 227 4 25 365.9 0.0366 252 19 6.486 7.655 8.835 5.410 228 4 25 283.3 0.0550 248 20 6.830 6.842 7.655 5.409 229 4 25 283.3 0.0550 284 20 7.309 7.655 5.409 6.842 230 4 25 365.9 0.0366 340 19 7.534 5.410 8.835 7.655 231 4 25 283.3 0.0550 328 20 7.855 6.842 5.409 7.655 232 4 25 365.9 0.0366 380 19 7.965 5.410 7.655 8.835 233 1 19 830.0 0.0636 328 7 8.797 2.945 30.535 9.230 234 2 164 862.2 0.0348 184 25 9.514 17.665 3.191 235 2 164 684.1 0.0720 426 25 17.243 5.159 29.684 [Pair 1/235] vol=447.8 ų, spg=225, dims= 7.650: 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 7.48 4b 4a 8c , vol=447.8 ų 0.987, -4.089, 0.002, 0.000 3.635, 0.999, 0.013, 0.0, 9.1s [best-energy-ok] Metrics: Wr=3.6355, R2=0.9987, Chi2=0.0128, score=0.0412, accepted=True, E=-4.0886, dE=0.0000 Final refinement results: Wr=3.6355, R2=0.9987, Chi2=0.0128 Best structure saved to 0510/cifs/Match_LiPbPm2_225.cif Accepted solution: spg=225, Wr=3.6355, R2=0.9987, Chi2=0.0128, score=0.0412, E=-4.0886, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/235] vol=447.8 ų, spg=216, dims= 7.650: 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 7.48 4d 4b 4c 4a , vol=447.8 ų 0.967, -3.954, 0.012, 0.000 18.037, 0.967, 0.315, -5.8, 3.4s [Pair 3/235] vol=223.8 ų, spg=139, dims= 5.409 7.652: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 3-3: * 8 3 139 I4/mmm 7.48 2a 2b 4e , vol=223.8 ų 0.489, -0.484, 0.096, 0.073 ID 4-4: * 8 3 139 I4/mmm 7.48 2a 2b 4e , vol=223.8 ų 0.489, -0.484, 0.096, 0.073 ID 5-6: * 8 3 139 I4/mmm 7.48 2a 2b 4e , vol=223.8 ų 0.488, -0.484, 0.096, 0.070 ID 6-7: * 8 3 139 I4/mmm 7.48 2a 2b 4e , vol=223.8 ų 0.488, -0.484, 0.096, 0.070 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 7-1: * 8 2 139 I4/mmm 7.48 2b 2a 4d , vol=223.8 ų 0.987, -4.089, 0.002, 0.000 3.731, 0.999, 0.013, 0.0, 3.1s [best-energy-ok] Metrics: Wr=3.7314, R2=0.9986, Chi2=0.0135, score=0.0026, accepted=True, E=-4.0886, dE=0.0000 Final refinement results: Wr=3.7314, R2=0.9986, Chi2=0.0135 Best structure saved to 0510/cifs/Match_LiPbPm2_139.cif Accepted solution: spg=139, Wr=3.7314, R2=0.9986, Chi2=0.0135, score=0.0026, E=-4.0886, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 4/235] vol=223.8 ų, spg=119, dims= 5.409 7.652: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']] ID 8-1: * 8 3 119 I-4m2 7.48 2a 2d 4e , vol=223.8 ų 0.774, -1.042, 0.003, 0.069 ID 9-3: * 8 3 119 I-4m2 7.48 2a 2d 4e , vol=223.8 ų 0.661, -3.037, 0.075, 0.018 ID 10-4: * 8 3 119 I-4m2 7.48 2a 2d 4e , vol=223.8 ų 0.661, -3.037, 0.075, 0.018 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: 6m 05.3s 2) Structure inference: 1m 10.3s Total: 7m 15.5s Best solution: spg=225, Wr=3.6355, R2=0.9987, Chi2=0.0128, score=0.0412, E=-4.0886, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.0412