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BEu2Pd6_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBEu2Pd6
Crystal Systemtetragonal
Input SG123
Solved SG87
R20.9987
Chi20.0118
Rwp/Wr3.6048
Statusaccepted
Valid Structures14
Candidates480
Total Time8m 58.0s
Search Details
Phase 1 SGs84
Phase 2 Pairs385
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
325 2 150 399.0 0.0623 224 20 3.904 13.075 2.695 326 1 155 918.9 0.2389 70 9 3.912 20.277 2.580 327 1 163 548.7 0.1593 53 30 3.939 8.978 7.862 328 1 143 242.8 0.2428 140 18 3.946 5.074 10.891 329 1 159 374.9 0.1847 74 28 3.948 6.487 10.287 330 1 163 596.9 0.1262 69 26 3.986 15.097 3.024 331 1 152 397.3 0.1477 95 26 4.062 7.527 8.096 332 2 166 918.9 0.2389 76 9 4.077 20.277 2.580 333 1 152 523.7 0.0755 134 25 4.157 14.859 2.739 334 1 122 1233.3 0.0321 155 18 4.164 15.373 5.219 335 1 160 1478.8 0.0245 186 16 4.244 12.983 10.131 336 1 194 618.3 0.1894 48 30 4.263 8.964 8.885 337 2 160 934.2 0.0520 200 13 4.286 14.790 4.931 338 1 160 1330.5 0.0223 281 13 4.320 7.790 25.318 339 1 148 1310.5 0.0451 144 15 4.352 13.072 8.856 340 1 148 1406.4 0.0355 164 15 4.373 18.984 4.506 341 2 150 433.0 0.0625 176 30 4.386 7.549 8.774 342 2 150 416.5 0.0707 184 27 4.391 6.353 11.916 343 1 160 1367.7 0.0260 206 16 4.395 10.582 14.102 344 2 150 531.7 0.0420 248 25 4.507 14.073 3.100 345 1 143 347.9 0.1249 180 22 4.516 5.259 14.523 346 1 156 347.9 0.1249 183 22 4.554 5.259 14.523 347 1 152 464.5 0.1214 105 30 4.575 9.272 6.239 348 1 160 1406.4 0.0355 180 15 4.581 18.984 4.506 349 1 163 618.3 0.1894 56 30 4.605 8.964 8.885 350 1 155 921.4 0.1549 87 15 4.646 9.184 12.614 351 1 143 324.2 0.2526 110 25 4.803 10.036 3.716 352 1 160 1310.5 0.0451 176 15 4.812 13.072 8.856 353 1 155 918.6 0.2056 77 15 4.887 9.883 10.859 354 1 166 1329.1 0.1286 79 15 4.936 16.636 5.546 355 2 160 964.2 0.0505 235 15 4.989 10.626 9.861 356 1 148 1450.3 0.0496 144 17 5.045 13.764 8.840 357 2 150 423.4 0.1023 232 21 5.107 4.741 21.750 358 2 160 989.5 0.0447 270 15 5.159 9.684 12.185 359 1 148 1314.2 0.0740 202 10 5.215 24.154 2.601 360 2 160 966.0 0.0866 225 11 5.250 18.120 3.397 361 1 155 985.1 0.1385 153 11 5.276 6.406 27.721 362 1 160 1314.2 0.0740 210 10 5.318 24.154 2.601 363 1 156 374.9 0.1847 138 28 5.391 6.487 10.287 364 1 148 1471.1 0.0864 210 8 5.416 25.909 2.530 365 1 166 1341.6 0.1649 78 15 5.442 15.416 6.519 366 1 160 1471.1 0.0864 218 8 5.518 25.909 2.530 367 2 166 921.4 0.1549 123 15 5.524 9.184 12.614 368 2 150 397.3 0.1477 176 26 5.529 7.527 8.096 369 2 150 523.7 0.0755 240 25 5.563 14.859 2.739 370 1 160 1450.3 0.0496 176 17 5.578 13.764 8.840 371 1 143 374.9 0.1847 148 28 5.583 6.487 10.287 372 2 166 918.6 0.2056 107 15 5.760 9.883 10.859 373 2 150 464.5 0.1214 192 30 6.187 9.272 6.239 374 1 166 1372.6 0.2138 75 17 6.352 12.874 9.564 375 2 166 985.1 0.1385 234 11 6.524 6.406 27.721 376 1 148 1329.1 0.1286 153 15 6.869 16.636 5.546 377 2 160 918.9 0.2389 230 9 7.092 20.277 2.580 378 1 160 1329.1 0.1286 173 15 7.304 16.636 5.546 379 1 148 1341.6 0.1649 150 15 7.547 15.416 6.519 380 1 160 1341.6 0.1649 174 15 8.128 15.416 6.519 381 2 160 921.4 0.1549 270 15 8.184 9.184 12.614 382 2 160 918.6 0.2056 240 15 8.627 9.883 10.859 383 1 148 1372.6 0.2138 141 17 8.710 12.874 9.564 384 2 160 985.1 0.1385 465 11 9.197 6.406 27.721 385 1 160 1372.6 0.2138 177 17 9.759 12.874 9.564 [Pair 1/385] vol=353.2 ų, spg=87, dims= 9.215 4.159: 1 WP choices. WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']] ID 1-8: * 18 5 87 I4/m 8.96 2a 4d 8h 4e , vol=353.2 ų 0.235, -3.051, 0.291, 0.287 [Pair 2/385] vol=314.0 ų, spg=87, dims= 4.346 16.623: 1 WP choices. WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']] ID 2-7: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=314.0 ų 0.280, -1.497, 0.122, 0.056 [Pair 3/385] vol=313.9 ų, spg=87, dims= 6.143 8.318: 1 WP choices. WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['2a'], ['4d'], ['8h', '4e']] ID 3-3: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.092, 0.008, 0.068 3.631, 0.999, 0.012, 0.0, 10.1s [best-energy-ok] ID 4-4: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.092, 0.008, 0.035 3.635, 0.999, 0.012, 0.0, 2.4s ID 5-5: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.092, 0.008, 0.050 3.605, 0.999, 0.012, 0.1, 1.9s [best-energy-ok] ID 6-6: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.478, -6.158, 0.149, 0.095 ID 7-8: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.092, 0.008, 0.056 3.635, 0.999, 0.012, 0.0, 2.5s ID 8-9: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.477, -6.158, 0.148, 0.042 ID 9-12: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.477, -6.158, 0.148, 0.042 ID 10-14: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.091, 0.008, 0.092 3.633, 0.999, 0.012, 0.0, 2.4s ID 11-15: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.478, -6.158, 0.148, 0.081 ID 12-18: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.425, -5.751, 0.251, 0.089 ID 13-19: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.425, -5.751, 0.251, 0.098 ID 14-20: * 18 5 87 I4/m 10.08 2a 4d 8h 4e , vol=313.9 ų 0.988, -7.092, 0.008, 0.050 3.605, 0.999, 0.012, 0.1, 1.9s Metrics: Wr=3.6048, R2=0.9987, Chi2=0.0118, score=0.0537, accepted=True, E=-7.0918, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.6048, R2=0.9987, Chi2=0.0118 Best structure saved to 0510/cifs/Match_BEu2Pd6_87.cif Accepted solution: spg=87, Wr=3.6048, R2=0.9987, Chi2=0.0118, score=0.0537, E=-7.0918, dE=0.0003, Good fit found early: spg=87, R2=0.9987, Chi2=0.0118, dE_global=0.0003. Stopping search after pair 3/385 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 44.9s 2) Structure inference: 3m 13.1s Total: 8m 58.0s Best solution: spg=87, Wr=3.6048, R2=0.9987, Chi2=0.0118, score=0.0537, E=-7.0918, dE=0.0003, Return best result in spg=87. Best inferred-SG score observed: 0.0537