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CeMnPdSi2_119
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeMnPdSi2
Crystal Systemtetragonal
Input SG119
Solved SG119
R20.9949
Chi20.0609
Rwp/Wr7.013
Statusaccepted
Valid Structures10
Candidates1156
Total Time13m 42.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs303
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
248 7 26 167.0 0.1043 525 20 1.471 2.887 5.680 10.187 249 9 38 355.4 0.0427 624 16 1.473 5.006 9.922 7.156 250 3 55 711.8 0.0211 378 24 1.484 5.006 9.922 14.331 251 3 55 711.8 0.0211 378 24 1.484 9.922 5.006 14.331 252 1 62 672.5 0.1033 126 22 1.507 5.542 19.896 6.099 253 9 38 355.4 0.0427 726 16 1.589 5.006 7.156 9.922 254 6 57 727.8 0.0126 858 18 1.602 4.223 17.369 9.922 255 3 34 387.6 0.1152 261 21 1.683 7.584 8.208 6.227 256 3 34 387.6 0.1152 261 21 1.683 8.208 7.584 6.227 257 6 17 316.2 0.1067 954 7 1.699 2.583 29.844 4.102 258 6 40 727.8 0.0135 1092 15 1.708 4.223 17.369 9.922 259 3 34 387.6 0.1152 273 21 1.721 8.208 6.227 7.584 260 3 34 387.6 0.1152 273 21 1.721 6.227 8.208 7.584 261 3 55 711.8 0.0211 513 24 1.728 5.006 14.331 9.922 262 3 55 711.8 0.0211 513 24 1.728 14.331 5.006 9.922 263 6 40 727.8 0.0173 780 18 1.736 17.369 4.223 9.922 264 6 17 316.2 0.1067 1002 7 1.741 29.844 4.102 2.583 265 3 34 387.6 0.1152 285 21 1.758 7.584 6.227 8.208 266 3 34 387.6 0.1152 285 21 1.758 6.227 7.584 8.208 267 6 40 712.7 0.0205 720 18 1.766 19.896 7.156 5.006 268 3 18 387.6 0.1152 288 21 1.768 7.584 8.208 6.227 269 6 40 727.8 0.0216 720 17 1.772 17.369 9.922 4.223 270 3 18 387.6 0.1152 294 21 1.786 8.208 6.227 7.584 271 6 51 316.2 0.1067 1068 7 1.798 2.583 4.102 29.844 272 3 18 387.6 0.1152 300 21 1.804 7.584 6.227 8.208 273 6 51 316.2 0.1067 1092 7 1.818 4.102 2.583 29.844 274 6 40 727.8 0.0157 912 19 1.849 9.922 17.369 4.223 275 6 40 727.8 0.0160 1188 15 1.906 4.223 9.922 17.369 276 1 62 672.5 0.1033 204 22 1.918 5.542 6.099 19.896 277 1 62 672.5 0.1033 210 22 1.946 6.099 5.542 19.896 278 1 62 672.5 0.1033 210 22 1.946 19.896 5.542 6.099 279 6 57 727.8 0.0090 1068 30 1.997 9.922 17.369 4.223 280 6 57 711.8 0.0211 696 24 2.013 9.922 5.006 14.331 281 3 55 713.5 0.0198 891 20 2.039 18.449 15.452 2.503 282 3 55 713.5 0.0198 891 20 2.039 15.452 18.449 2.503 283 12 51 205.9 0.1697 696 16 2.055 4.102 2.523 19.896 284 7 26 205.9 0.1697 735 16 2.112 4.102 2.523 19.896 285 6 40 711.8 0.0211 780 24 2.131 14.331 5.006 9.922 286 6 57 711.8 0.0211 798 24 2.156 5.006 14.331 9.922 287 6 17 387.6 0.1152 438 21 2.180 7.584 6.227 8.208 288 7 26 205.9 0.1697 805 16 2.210 2.523 19.896 4.102 289 6 17 387.6 0.1152 462 21 2.239 8.208 6.227 7.584 290 6 57 712.7 0.0186 1134 21 2.294 19.896 5.006 7.156 291 6 17 387.6 0.1152 486 21 2.296 7.584 8.208 6.227 292 6 57 711.8 0.0211 906 24 2.297 14.331 5.006 9.922 293 6 57 712.7 0.0186 1194 21 2.353 19.896 7.156 5.006 294 6 57 711.8 0.0211 1026 24 2.444 14.331 9.922 5.006 295 6 40 727.8 0.0350 1068 17 2.620 9.922 4.223 17.369 296 6 57 713.5 0.0233 1380 21 2.770 15.452 18.449 2.503 297 6 57 713.5 0.0229 1416 21 2.788 18.449 15.452 2.503 298 3 55 672.5 0.1033 675 22 3.488 6.099 19.896 5.542 299 3 55 672.5 0.1033 675 22 3.488 19.896 6.099 5.542 300 6 57 713.4 0.0478 1014 30 3.755 17.529 4.102 9.922 301 6 57 672.5 0.0489 1128 30 3.881 19.896 5.542 6.099 302 6 57 672.5 0.1033 1002 22 4.250 6.099 19.896 5.542 303 6 57 672.5 0.1033 1158 22 4.569 19.896 6.099 5.542 [Pair 1/303] vol=166.7 ų, spg=119, dims= 4.100 9.918: 3 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2c'], ['2b'], ['4e']] ID 1-6: * 10 3 119 I-4m2 7.12 2d 2c 2b 4e , vol=166.7 ų 0.981, -5.906, 0.106, 0.088 8.323, 0.993, 0.086, -1.9, 9.2s [best-energy-ok] ID 2-7: * 10 3 119 I-4m2 7.12 2d 2c 2b 4e , vol=166.7 ų 0.981, -5.906, 0.106, 0.088 8.323, 0.993, 0.086, -1.9, 1.8s Metrics: Wr=8.3232, R2=0.9928, Chi2=0.0857, score=-1.8572, accepted=True, E=-5.9065, dE=0.0000 Final refinement results: Wr=8.3232, R2=0.9928, Chi2=0.0857 Best structure saved to 0510/cifs/Match_CeMnPdSi2_119.cif Accepted solution: spg=119, Wr=8.3232, R2=0.9928, Chi2=0.0857, score=-1.8572, E=-5.9065, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 2 structures have been explored WP #2: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2b'], ['2c'], ['4e']] ID 3-6: * 10 3 119 I-4m2 7.12 2d 2b 2c 4e , vol=166.7 ų 0.874, -5.751, 0.167, 0.098 30.508, 0.904, 1.152, -11.1, 2.6s ID 4-7: * 10 3 119 I-4m2 7.12 2d 2b 2c 4e , vol=166.7 ų 0.874, -5.751, 0.167, 0.098 30.508, 0.904, 1.152, -11.1, 2.6s Accepted solution: spg=119, Wr=8.3232, R2=0.9928, Chi2=0.0857, score=-1.8572, E=-5.9065, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 4 structures have been explored WP #3: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2b'], ['2d'], ['2c'], ['4e']] ID 5-3: * 10 3 119 I-4m2 7.12 2b 2d 2c 4e , vol=166.7 ų 0.984, -6.922, 0.013, 0.051 7.013, 0.995, 0.061, -1.3, 1.7s [best-energy-ok] ID 6-4: * 10 3 119 I-4m2 7.12 2b 2d 2c 4e , vol=166.7 ų 0.984, -6.922, 0.013, 0.051 7.013, 0.995, 0.061, -1.3, 1.6s ID 7-6: * 10 3 119 I-4m2 7.12 2b 2d 2c 4e , vol=166.7 ų 0.984, -6.922, 0.013, 0.004 7.014, 0.995, 0.061, -1.3, 1.8s ID 8-7: * 10 3 119 I-4m2 7.12 2b 2d 2c 4e , vol=166.7 ų 0.984, -6.922, 0.013, 0.004 7.014, 0.995, 0.061, -1.3, 1.7s Metrics: Wr=7.0130, R2=0.9949, Chi2=0.0609, score=-1.3250, accepted=True, E=-6.9216, dE=0.0000 Final refinement results: Wr=7.0130, R2=0.9949, Chi2=0.0609 Best structure saved to 0510/cifs/Match_CeMnPdSi2_119.cif Accepted solution: spg=119, Wr=7.0130, R2=0.9949, Chi2=0.0609, score=-1.3250, E=-6.9216, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 8 structures have been explored [Pair 2/303] vol=166.7 ų, spg=107, dims= 4.100 9.918: 2 WP choices. WP #1: spg=107, count=1, dof=5, n_wps=5, wyckoff=[['2a'], ['2a'], ['2a'], ['2a', '2a']] WP #2: spg=107, count=148, dof=4, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a'], ['4b']] ID 9-2: * 10 6 107 I4mm 7.12 2a 2a 2a 4b , vol=166.7 ų 0.836, -6.797, 0.023, 0.092 67.764, 0.525, 5.682, -27.5, 3.8s ID 10-3: * 10 6 107 I4mm 7.12 2a 2a 2a 4b , vol=166.7 ų 0.835, -6.797, 0.023, 0.063 65.563, 0.555, 5.319, -26.5, 2.0s 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: 11m 41.8s 2) Structure inference: 2m 00.7s Total: 13m 42.5s Best solution: spg=119, Wr=7.0130, R2=0.9949, Chi2=0.0609, score=-1.3250, E=-6.9216, dE=0.0000, Return best result in spg=119. Best inferred-SG score observed: -1.3250