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KTe_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKTe
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.994
Chi20.0947
Rwp/Wr7.6371
Statusaccepted
Valid Structures12
Candidates801
Total Time10m 12.6s
Search Details
Phase 1 SGs122
Phase 2 Pairs321
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
256 8 12 1138.6 0.0051 1012 11 1.113 20.883 8.381 6.593 80.660 257 2 57 1294.7 0.0144 292 15 1.116 11.845 16.802 6.505 258 2 53 1293.3 0.0151 208 21 1.123 11.865 8.384 13.001 259 2 53 1293.3 0.0151 208 21 1.123 13.001 8.384 11.865 260 2 57 1251.1 0.0066 306 29 1.123 18.333 9.685 7.046 261 2 71 1249.3 0.0183 214 18 1.125 9.685 18.342 7.032 262 4 6 444.9 0.0144 704 19 1.135 13.682 8.373 5.175 48.630 263 2 53 1249.3 0.0183 218 18 1.135 9.685 7.032 18.342 264 9 12 673.4 0.0489 440 7 1.138 7.803 8.390 10.335 84.480 265 2 53 1249.3 0.0183 222 18 1.146 7.032 9.685 18.342 266 2 55 1294.7 0.0144 308 15 1.146 16.802 6.505 11.845 267 2 55 1294.7 0.0144 308 15 1.146 6.505 16.802 11.845 268 4 63 1294.7 0.0144 324 15 1.175 11.845 16.802 6.505 269 2 71 1249.3 0.0183 234 18 1.176 7.032 18.342 9.685 270 2 71 1249.3 0.0183 236 18 1.181 9.685 7.032 18.342 271 2 53 1249.3 0.0183 240 18 1.191 7.032 18.342 9.685 272 9 12 673.1 0.0464 512 7 1.202 7.801 8.388 13.530 49.490 273 6 62 1292.4 0.0024 954 23 1.207 5.936 13.001 16.745 274 6 62 1292.4 0.0026 954 22 1.213 16.745 13.001 5.936 275 2 71 1249.3 0.0183 252 18 1.221 7.032 9.685 18.342 276 2 55 1251.1 0.0066 378 29 1.247 9.685 18.333 7.046 277 2 55 1251.1 0.0066 378 29 1.247 18.333 9.685 7.046 278 2 71 1463.1 0.0200 228 17 1.267 10.287 21.862 6.505 279 6 62 1292.4 0.0024 1162 21 1.269 16.745 5.936 13.001 280 2 55 1294.7 0.0144 378 15 1.270 16.802 11.845 6.505 281 2 55 1294.7 0.0144 378 15 1.270 11.845 16.802 6.505 282 2 71 1463.1 0.0200 258 17 1.348 10.287 6.505 21.862 283 2 71 1463.1 0.0200 268 17 1.374 6.505 21.862 10.287 284 4 6 590.9 0.0166 704 19 1.383 10.588 14.370 5.296 47.170 285 8 12 998.8 0.0145 800 11 1.407 6.106 16.889 10.952 62.180 286 8 12 1090.6 0.0112 852 12 1.423 5.891 15.578 13.741 59.860 287 2 55 1293.3 0.0151 336 21 1.427 11.865 13.001 8.384 288 2 55 1293.3 0.0151 336 21 1.427 13.001 11.865 8.384 289 2 71 1463.1 0.0200 290 17 1.429 6.505 10.287 21.862 290 4 60 1468.5 0.0062 628 22 1.496 10.287 6.505 21.944 291 1 5 1199.4 0.0419 360 10 1.515 31.259 4.947 10.204 49.480 292 2 59 1212.9 0.0551 190 17 1.580 23.839 4.946 10.287 293 8 12 986.3 0.0294 766 9 1.658 10.293 16.817 5.701 88.070 294 6 62 1468.5 0.0035 1146 25 1.703 21.944 10.287 6.505 295 1 8 1199.4 0.0419 492 10 1.771 31.259 4.947 10.204 49.480 296 2 53 1212.9 0.0551 242 17 1.783 4.946 10.287 23.839 297 2 53 1212.9 0.0551 242 17 1.783 23.839 10.287 4.946 298 6 62 1251.1 0.0068 824 27 1.800 7.046 18.333 9.685 299 6 62 1468.5 0.0035 1250 27 1.846 21.944 6.505 10.287 300 2 59 1212.9 0.0551 266 17 1.869 4.946 23.839 10.287 301 2 57 1212.9 0.0551 278 17 1.911 4.946 23.839 10.287 302 6 62 1468.5 0.0070 860 27 2.022 10.287 21.944 6.505 303 2 60 1212.9 0.0551 314 17 2.031 4.946 23.839 10.287 304 6 62 1294.7 0.0144 968 15 2.032 16.802 11.845 6.505 305 6 62 1294.7 0.0144 968 15 2.032 6.505 11.845 16.802 306 2 38 1212.9 0.0551 318 17 2.044 10.287 23.839 4.946 307 2 59 1212.9 0.0551 320 17 2.050 10.287 4.946 23.839 308 2 59 1212.9 0.0551 344 17 2.126 4.946 10.287 23.839 309 2 36 1212.9 0.0551 346 17 2.132 4.946 23.839 10.287 310 6 62 1251.1 0.0066 1110 29 2.138 18.333 7.046 9.685 311 2 38 1212.9 0.0551 356 17 2.163 10.287 4.946 23.839 312 6 62 1294.7 0.0144 1098 15 2.164 16.802 6.505 11.845 313 2 55 1212.9 0.0551 378 17 2.228 4.946 23.839 10.287 314 2 55 1212.9 0.0551 378 17 2.228 23.839 4.946 10.287 315 4 63 1212.9 0.0551 424 17 2.360 4.946 23.839 10.287 316 6 62 1249.3 0.0183 1058 18 2.501 7.032 9.685 18.342 317 6 62 1249.3 0.0183 1110 18 2.562 9.685 7.032 18.342 318 6 62 1212.9 0.0109 1146 30 2.665 4.946 10.287 23.839 319 8 12 1199.4 0.0419 1458 10 3.049 31.259 4.947 10.204 49.480 320 6 62 1212.9 0.0551 1146 17 3.880 23.839 10.287 4.946 321 6 62 1212.9 0.0551 1302 17 4.136 10.287 4.946 23.839 [Pair 1/321] vol=528.0 ų, spg=164, dims= 9.681 6.505: 1 WP choices. WP #1: spg=164, count=3, dof=6, n_wps=6, wyckoff=[['2d', '2d', '2c'], ['2d', '2d', '2c']] [Pair 2/321] vol=528.0 ų, spg=189, dims= 9.681 6.505: 2 WP choices. WP #1: spg=189, count=15, dof=4, n_wps=4, wyckoff=[['3g', '3f'], ['4h', '2e']] ID 1-5: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.981, -2.871, 0.003, 0.086 9.324, 0.991, 0.141, -2.3, 10.7s [best-energy-ok] ID 2-6: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.989, -2.991, 0.004, 0.088 7.637, 0.994, 0.095, -1.6, 3.2s [best-energy-ok] ID 3-8: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.986, -2.990, 0.005, 0.028 11.689, 0.986, 0.222, -3.2, 2.1s ID 4-10: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.981, -2.865, 0.004, 0.076 15.326, 0.976, 0.382, -4.7, 3.4s ID 5-12: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.980, -2.868, 0.002, 0.093 9.718, 0.990, 0.153, -2.4, 5.0s ID 6-15: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.981, -2.870, 0.003, 0.056 10.946, 0.988, 0.195, -2.9, 5.6s ID 7-19: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.989, -2.992, 0.004, 0.099 7.677, 0.994, 0.096, -1.6, 3.4s ID 8-20: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.988, -2.992, 0.005, 0.056 7.749, 0.994, 0.098, -1.6, 3.3s ID 9-22: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.981, -2.871, 0.003, 0.062 14.385, 0.979, 0.336, -4.4, 3.1s ID 10-24: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.988, -2.992, 0.005, 0.077 7.932, 0.994, 0.102, -1.7, 4.4s ID 11-29: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.981, -2.871, 0.003, 0.067 10.983, 0.988, 0.196, -3.0, 4.8s ID 12-30: * 12 6 189 P-62m 3.15 3g 3f 4h 2e , vol=528.0 ų 0.977, -2.852, 0.001, 0.212 9.802, 0.990, 0.156, -2.5, 8.2s Metrics: Wr=7.6371, R2=0.9940, Chi2=0.0947, score=-1.5828, accepted=True, E=-2.9910, dE=0.0009 Early stop: excellent solution found. Final refinement results: Wr=7.6371, R2=0.9940, Chi2=0.0947 Best structure saved to 0510/cifs/Match_KTe_189.cif Accepted solution: spg=189, Wr=7.6371, R2=0.9940, Chi2=0.0947, score=-1.5828, E=-2.9910, dE=0.0009, Good fit found early: spg=189, R2=0.9940, Chi2=0.0947, dE_global=0.0009. Stopping search after pair 2/321 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 47.0s 2) Structure inference: 2m 25.6s Total: 10m 12.6s Best solution: spg=189, Wr=7.6371, R2=0.9940, Chi2=0.0947, score=-1.5828, E=-2.9910, dE=0.0009, Return best result in spg=189. Best inferred-SG score observed: -1.5828