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BEuNi4_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBEuNi4
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9988
Chi20.0247
Rwp/Wr3.4109
Statusaccepted
Valid Structures13
Candidates624
Total Time15m 42.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs328
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
284 1 44 622.7 0.0475 174 16 4.173 17.584 13.805 2.565 285 3 62 643.6 0.0048 834 22 4.310 27.609 8.792 2.651 286 3 74 924.4 0.0126 365 16 4.325 26.365 6.906 5.077 287 1 35 482.7 0.0444 270 16 4.452 2.651 8.792 20.707 288 1 35 482.7 0.0444 270 16 4.452 8.792 2.651 20.707 289 2 51 482.7 0.0444 284 16 4.566 2.651 20.707 8.792 290 1 55 622.7 0.0475 210 16 4.584 17.584 2.565 13.805 291 1 55 622.7 0.0475 210 16 4.584 2.565 17.584 13.805 292 3 74 924.4 0.0129 499 14 4.795 5.077 26.365 6.906 293 3 74 924.4 0.0126 485 16 4.986 6.906 26.365 5.077 294 1 44 622.7 0.0475 251 16 5.012 17.584 2.565 13.805 295 1 44 622.7 0.0475 251 16 5.012 2.565 17.584 13.805 296 1 44 622.7 0.0475 279 16 5.284 13.805 2.565 17.584 297 1 44 622.7 0.0475 279 16 5.284 2.565 13.805 17.584 298 3 62 643.6 0.0079 834 24 5.492 2.651 8.792 27.609 299 2 52 622.7 0.0475 302 16 5.498 2.565 13.805 17.584 300 3 74 924.4 0.0126 653 16 5.785 6.906 5.077 26.365 301 3 62 643.6 0.0079 930 24 5.799 8.792 2.651 27.609 302 3 74 924.4 0.0126 659 16 5.812 5.077 6.906 26.365 303 2 52 622.7 0.0475 338 16 5.816 13.805 17.584 2.565 304 3 74 863.0 0.0331 349 15 5.843 11.160 8.796 8.792 305 2 59 622.7 0.0475 358 16 5.986 17.584 13.805 2.565 306 3 74 863.0 0.0331 367 15 5.991 8.796 11.160 8.792 307 2 52 622.7 0.0475 362 16 6.019 17.584 13.805 2.565 308 2 59 622.7 0.0475 366 16 6.052 13.805 17.584 2.565 309 2 52 622.7 0.0475 368 16 6.069 13.805 2.565 17.584 310 3 74 863.0 0.0331 391 15 6.184 8.792 8.796 11.160 311 3 74 945.5 0.0332 351 16 6.324 14.825 13.856 4.603 312 2 59 622.7 0.0475 402 16 6.343 17.584 2.565 13.805 313 2 64 1227.9 0.0421 350 10 6.368 17.477 6.906 10.173 314 3 74 945.5 0.0332 357 16 6.378 13.856 14.825 4.603 315 2 64 1227.9 0.0421 366 10 6.512 17.477 10.173 6.906 316 2 59 622.7 0.0475 426 16 6.529 13.805 2.565 17.584 317 2 59 622.7 0.0475 432 16 6.575 2.565 17.584 13.805 318 3 74 945.5 0.0342 423 14 6.603 14.825 4.603 13.856 319 2 59 622.7 0.0475 448 16 6.696 2.565 13.805 17.584 320 2 64 1227.9 0.0421 406 10 6.859 10.173 6.906 17.477 321 3 74 945.5 0.0342 483 14 7.056 4.603 14.825 13.856 322 2 64 1227.9 0.0421 450 10 7.221 10.173 17.477 6.906 323 2 64 1227.9 0.0421 454 10 7.253 6.906 10.173 17.477 324 2 64 1227.9 0.0421 482 10 7.473 6.906 17.477 10.173 325 3 62 622.7 0.0475 560 16 7.486 13.805 17.584 2.565 326 3 62 622.7 0.0475 624 16 7.903 17.584 13.805 2.565 327 3 62 622.7 0.0475 624 16 7.903 2.565 13.805 17.584 328 3 62 622.7 0.0475 800 16 8.948 13.805 2.565 17.584 [Pair 1/328] vol=77.1 ų, spg=47, dims= 4.396 6.906 2.538: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] [Pair 2/328] vol=77.1 ų, spg=47, dims= 6.906 4.396 2.538: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] [Pair 3/328] vol=77.1 ų, spg=47, dims= 2.538 6.906 4.396: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] [Pair 4/328] vol=77.1 ų, spg=47, dims= 6.906 2.538 4.396: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] [Pair 5/328] vol=77.1 ų, spg=47, dims= 2.538 4.396 6.906: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] ID 1-3: * 6 5 47 Pmmm 8.57 1c 1e 2t 2s , vol=77.1 ų 0.835, -6.242, 0.084, 0.084 62.905, 0.592, 8.392, -26.0, 11.4s [best-energy-ok] ID 2-4: * 6 5 47 Pmmm 8.57 1c 1e 2t 2s , vol=77.1 ų 0.831, -6.242, 0.086, 0.125 63.294, 0.587, 8.496, -26.1, 5.9s ID 3-5: * 6 5 47 Pmmm 8.57 1c 1e 2t 2s , vol=77.1 ų 0.842, -6.242, 0.080, 0.097 62.198, 0.601, 8.205, -25.6, 4.3s [best-energy-ok] ID 4-8: * 6 5 47 Pmmm 8.57 1c 1e 2t 2s , vol=77.1 ų 0.835, -6.242, 0.084, 0.084 62.905, 0.592, 8.392, -26.0, 5.3s ID 5-11: * 6 5 47 Pmmm 8.57 1c 1e 2t 2s , vol=77.1 ų 0.831, -6.242, 0.086, 0.125 63.294, 0.587, 8.496, -26.1, 6.0s Metrics: Wr=62.1975, R2=0.6008, Chi2=8.2046, score=-25.6187, accepted=False, E=-6.2420, dE=0.0001 Final refinement results: Wr=62.1975, R2=0.6008, Chi2=8.2046 Best structure saved to 0510/cifs/Match_BEuNi4_47.cif [Pair 6/328] vol=77.1 ų, spg=47, dims= 4.396 2.538 6.906: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['1e'], ['2t', '2s']] [Pair 7/328] vol=154.1 ų, spg=191, dims= 5.076 6.905: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['1b', '1a'], ['2d'], ['6i', '2c']] ID 6-3: * 12 3 191 P6/mmm 8.57 1b 1a 2d 6i 2c , vol=154.1 ų 0.573, -5.129, 0.214, 0.004 ID 7-4: * 12 3 191 P6/mmm 8.57 1b 1a 2d 6i 2c , vol=154.1 ų 0.573, -5.129, 0.214, 0.003 ID 8-5: * 12 3 191 P6/mmm 8.57 1b 1a 2d 6i 2c , vol=154.1 ų 0.573, -5.129, 0.214, 0.003 ID 9-6: * 12 3 191 P6/mmm 8.57 1b 1a 2d 6i 2c , vol=154.1 ų 0.573, -5.129, 0.214, 0.004 WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['2d'], ['1b', '1a'], ['6i', '2c']] ID 10-3: * 12 3 191 P6/mmm 8.57 2d 1b 1a 6i 2c , vol=154.1 ų 0.986, -6.990, 0.000, 0.040 3.420, 0.999, 0.025, 0.1, 2.5s [best-energy-ok] ID 11-4: * 12 3 191 P6/mmm 8.57 2d 1b 1a 6i 2c , vol=154.1 ų 0.986, -6.990, 0.001, 0.084 3.411, 0.999, 0.025, 0.1, 2.7s [best-energy-ok] ID 12-5: * 12 3 191 P6/mmm 8.57 2d 1b 1a 6i 2c , vol=154.1 ų 0.986, -6.990, 0.001, 0.084 3.411, 0.999, 0.025, 0.1, 2.7s ID 13-6: * 12 3 191 P6/mmm 8.57 2d 1b 1a 6i 2c , vol=154.1 ų 0.986, -6.990, 0.000, 0.040 3.420, 0.999, 0.025, 0.1, 2.4s Metrics: Wr=3.4109, R2=0.9988, Chi2=0.0247, score=0.1289, accepted=True, E=-6.9899, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4109, R2=0.9988, Chi2=0.0247 Best structure saved to 0510/cifs/Match_BEuNi4_191.cif Accepted solution: spg=191, Wr=3.4109, R2=0.9988, Chi2=0.0247, score=0.1289, E=-6.9899, dE=0.0001, Good fit found early: spg=191, R2=0.9988, Chi2=0.0247, dE_global=0.0001. Stopping search after pair 7/328 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 15.3s 2) Structure inference: 2m 27.4s Total: 15m 42.7s Best solution: spg=191, Wr=3.4109, R2=0.9988, Chi2=0.0247, score=0.1289, E=-6.9899, dE=0.0001, Return best result in spg=191. Best inferred-SG score observed: 0.1289