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CeCuSi_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeCuSi
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9987
Chi20.0138
Rwp/Wr3.6302
Statusaccepted
Valid Structures10
Candidates1346
Total Time39m 19.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs307
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
259 6 25 335.2 0.0134 1044 3 3.946 2.922 15.975 7.180 260 6 38 713.4 0.0037 954 5 4.048 7.987 21.560 4.143 261 5 62 751.0 0.0037 570 9 4.125 6.548 15.975 7.180 262 5 62 751.0 0.0037 570 9 4.125 7.180 15.975 6.548 263 6 38 713.6 0.0077 726 4 4.296 23.989 7.180 4.143 264 6 38 713.4 0.0037 1098 5 4.343 4.143 21.560 7.987 265 6 25 335.2 0.0134 1332 3 4.457 2.922 7.180 15.975 266 6 38 713.6 0.0077 816 4 4.555 23.989 4.143 7.180 267 6 55 751.0 0.0037 702 9 4.577 6.548 7.180 15.975 268 6 55 751.0 0.0037 702 9 4.577 7.180 6.548 15.975 269 3 59 581.0 0.0332 261 5 4.577 15.954 7.180 5.072 270 5 62 751.0 0.0037 714 9 4.616 6.548 7.180 15.975 271 5 62 751.0 0.0037 714 9 4.616 15.975 7.180 6.548 272 5 62 751.0 0.0037 732 9 4.674 15.975 6.548 7.180 273 5 62 751.0 0.0037 732 9 4.674 7.180 6.548 15.975 274 6 38 751.0 0.0037 750 9 4.731 15.975 7.180 6.548 275 3 59 581.0 0.0332 279 5 4.733 15.954 5.072 7.180 276 5 62 713.6 0.0077 894 4 4.768 23.989 7.180 4.143 277 5 62 713.6 0.0077 894 4 4.768 4.143 7.180 23.989 278 6 55 713.4 0.0037 1350 5 4.816 4.143 21.560 7.987 279 6 55 713.4 0.0037 1350 5 4.816 21.560 4.143 7.987 280 6 38 751.0 0.0037 780 9 4.825 15.975 6.548 7.180 281 5 62 713.6 0.0077 948 4 4.910 7.180 4.143 23.989 282 5 62 713.6 0.0077 948 4 4.910 23.989 4.143 7.180 283 6 38 713.4 0.0037 1464 5 5.015 7.987 4.143 21.560 284 6 38 713.6 0.0077 1014 4 5.078 7.180 23.989 4.143 285 6 55 713.4 0.0037 1512 5 5.097 21.560 7.987 4.143 286 6 55 713.4 0.0037 1512 5 5.097 7.987 21.560 4.143 287 6 38 713.4 0.0037 1518 5 5.107 4.143 7.987 21.560 288 6 38 751.0 0.0037 894 9 5.166 7.180 15.975 6.548 289 6 38 751.0 0.0037 942 9 5.302 6.548 15.975 7.180 290 6 38 713.6 0.0077 1158 4 5.426 4.143 23.989 7.180 291 3 59 581.0 0.0332 405 5 5.702 7.180 15.954 5.072 292 6 55 751.0 0.0037 1134 9 5.818 6.548 15.975 7.180 293 6 55 751.0 0.0037 1134 9 5.818 15.975 6.548 7.180 294 6 166 1068.5 0.0041 732 9 5.830 7.180 23.931 295 6 38 751.0 0.0037 1164 9 5.894 7.180 6.548 15.975 296 6 38 751.0 0.0037 1182 9 5.940 6.548 7.180 15.975 297 6 55 751.0 0.0037 1188 9 5.955 15.975 7.180 6.548 298 6 55 751.0 0.0037 1188 9 5.955 7.180 15.975 6.548 299 3 59 581.0 0.0332 459 5 6.070 5.072 15.954 7.180 300 6 55 713.6 0.0077 1458 4 6.089 23.989 4.143 7.180 301 6 55 713.6 0.0077 1458 4 6.089 4.143 23.989 7.180 302 3 59 581.0 0.0332 495 5 6.304 7.180 5.072 15.954 303 6 38 713.6 0.0077 1584 4 6.346 7.180 4.143 23.989 304 6 55 713.6 0.0077 1620 4 6.418 23.989 7.180 4.143 305 6 55 713.6 0.0077 1620 4 6.418 7.180 23.989 4.143 306 6 38 713.6 0.0077 1638 4 6.453 4.143 7.180 23.989 307 3 59 581.0 0.0332 531 5 6.529 5.072 7.180 15.954 [Pair 1/307] vol=118.7 ų, spg=194, dims= 4.143 7.984: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] ID 1-1: * 6 2 194 P63/mmc 6.48 2d 2b 2c , vol=118.7 ų 0.262, -2.973, 0.267, 0.000 WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 2-1: * 6 2 194 P63/mmc 6.48 2d 2c 2b , vol=118.7 ų 0.413, -2.938, 0.273, 0.000 WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']] ID 3-1: * 6 2 194 P63/mmc 6.48 2c 2a 2b , vol=118.7 ų 0.592, -3.839, 0.229, 0.000 WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']] ID 4-1: * 6 2 194 P63/mmc 6.48 2c 2b 2a , vol=118.7 ų 0.311, -4.256, 0.226, 0.000 WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']] ID 5-1: * 6 2 194 P63/mmc 6.48 2a 2c 2b , vol=118.7 ų 0.883, -2.544, 0.239, 0.000 46.340, 0.781, 2.244, -17.8, 25.4s WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']] ID 6-1: * 6 2 194 P63/mmc 6.48 2a 2b 2c , vol=118.7 ų 0.505, -3.685, 0.217, 0.000 WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']] WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']] WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']] ID 7-1: * 6 2 194 P63/mmc 6.48 2a 2d 2c , vol=118.7 ų 0.984, -5.710, 0.001, 0.000 3.630, 0.999, 0.014, 0.0, 1.7s [best-energy-ok] Metrics: Wr=3.6302, R2=0.9987, Chi2=0.0138, score=0.0431, accepted=True, E=-5.7096, dE=0.0000 Final refinement results: Wr=3.6302, R2=0.9987, Chi2=0.0138 Best structure saved to 0510/cifs/Match_CeCuSi_194.cif Accepted solution: spg=194, Wr=3.6302, R2=0.9987, Chi2=0.0138, score=0.0431, E=-5.7096, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 7 structures have been explored WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']] ID 8-1: * 6 2 194 P63/mmc 6.48 2d 2a 2c , vol=118.7 ų 0.855, -4.108, 0.137, 0.000 18.636, 0.965, 0.363, -6.1, 21.0s Accepted solution: spg=194, Wr=3.6302, R2=0.9987, Chi2=0.0138, score=0.0431, E=-5.7096, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 8 structures have been explored WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']] ID 9-1: * 6 2 194 P63/mmc 6.48 2d 2c 2a , vol=118.7 ų 0.793, -4.637, 0.079, 0.000 54.046, 0.702, 3.053, -21.2, 5.9s Accepted solution: spg=194, Wr=3.6302, R2=0.9987, Chi2=0.0138, score=0.0431, E=-5.7096, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 9 structures have been explored [Pair 2/307] vol=237.4 ų, spg=42, dims= 7.985 7.177 4.143: 1 WP choices. WP #1: spg=42, count=12, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] [Pair 3/307] vol=237.4 ų, spg=42, dims= 7.177 7.985 4.143: 1 WP choices. WP #1: spg=42, count=12, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 10-13: * 12 6 42 Fmm2 6.48 4a 4a 4a , vol=237.4 ų nan, -1.542, 0.000, 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: 6m 00.3s 2) Structure inference: 33m 19.0s Total: 39m 19.4s Best solution: spg=194, Wr=3.6302, R2=0.9987, Chi2=0.0138, score=0.0431, E=-5.7096, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: 0.0431