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N2SbU2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN2SbU2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9989
Chi20.0114
Rwp/Wr3.3371
Statusaccepted
Valid Structures10
Candidates753
Total Time13m 30.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs338
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
285 1 28 393.3 0.0740 184 26 2.063 3.865 24.778 4.107 286 2 25 372.1 0.0339 392 24 2.063 12.933 2.046 14.060 287 10 63 391.7 0.0527 442 14 2.076 11.599 12.353 2.734 288 1 26 348.6 0.0635 210 30 2.092 3.049 9.258 12.353 289 3 55 348.6 0.0636 315 20 2.109 9.258 12.353 3.049 290 3 55 348.6 0.0636 315 20 2.109 12.353 9.258 3.049 291 1 26 386.8 0.0720 240 22 2.133 6.177 22.213 2.819 292 2 63 789.3 0.0251 312 20 2.179 8.242 24.778 3.865 293 2 25 348.6 0.0635 228 30 2.179 9.258 12.353 3.049 294 3 57 386.8 0.0720 332 18 2.280 6.177 22.213 2.819 295 5 62 391.7 0.0527 316 25 2.312 2.734 11.599 12.353 296 3 57 348.6 0.0635 267 30 2.358 9.258 12.353 3.049 297 2 25 386.8 0.0717 264 25 2.374 22.213 6.177 2.819 298 1 28 393.3 0.0783 258 24 2.405 4.107 3.865 24.778 299 1 28 393.3 0.0814 264 23 2.420 3.865 4.107 24.778 300 1 26 386.8 0.0717 280 25 2.445 2.819 6.177 22.213 301 1 26 393.3 0.0740 270 26 2.499 4.107 24.778 3.865 302 2 25 348.6 0.0635 300 30 2.500 3.049 12.353 9.258 303 1 26 393.3 0.0740 280 26 2.545 3.865 24.778 4.107 304 2 60 740.7 0.0286 300 28 2.561 24.778 7.734 3.865 305 5 62 348.6 0.0636 447 21 2.572 12.353 3.049 9.258 306 2 25 386.8 0.0717 312 25 2.581 2.819 22.213 6.177 307 1 31 393.3 0.0738 270 28 2.587 4.107 24.778 3.865 308 4 63 1003.6 0.0372 486 10 2.595 12.353 9.202 8.829 309 4 63 1117.5 0.0319 456 11 2.605 15.479 5.844 12.353 310 1 31 393.3 0.0738 280 28 2.635 3.865 24.778 4.107 311 2 25 348.6 0.0635 336 30 2.646 9.258 3.049 12.353 312 2 25 393.3 0.0738 284 28 2.654 24.778 4.107 3.865 313 4 63 1003.6 0.0372 510 10 2.659 9.202 8.829 12.353 314 2 60 740.7 0.0253 368 28 2.699 3.865 24.778 7.734 315 4 63 1117.5 0.0319 492 11 2.706 12.353 5.844 15.479 316 2 25 393.3 0.0738 296 28 2.709 3.865 24.778 4.107 317 2 60 789.3 0.0224 376 30 2.777 8.242 24.778 3.865 318 4 63 1003.6 0.0372 558 10 2.781 9.202 12.353 8.829 319 4 63 1023.6 0.0239 540 15 2.791 12.389 3.865 21.376 320 2 164 693.4 0.0323 408 24 2.817 6.588 18.449 321 4 63 1117.5 0.0319 540 11 2.835 15.479 12.353 5.844 322 3 57 393.3 0.0785 393 22 2.849 24.778 3.865 4.107 323 4 63 1023.6 0.0156 756 16 2.875 3.865 12.389 21.376 324 2 59 393.3 0.0738 335 28 2.882 4.107 3.865 24.778 325 2 59 393.3 0.0738 338 28 2.895 3.865 4.107 24.778 326 4 63 1191.3 0.0189 606 15 2.905 12.353 4.093 23.562 327 4 63 1117.5 0.0319 612 11 3.018 12.353 15.479 5.844 328 4 63 1117.5 0.0319 660 11 3.134 5.844 12.353 15.479 329 4 63 1117.5 0.0319 696 11 3.218 5.844 15.479 12.353 330 2 25 386.8 0.0717 504 25 3.280 2.819 6.177 22.213 331 4 63 1044.5 0.0572 420 13 3.299 24.706 5.467 7.732 332 4 63 1191.3 0.0189 798 15 3.334 4.093 12.353 23.562 333 4 63 1044.5 0.0572 444 13 3.392 24.706 7.732 5.467 334 2 25 393.3 0.0738 536 28 3.646 3.865 4.107 24.778 335 4 63 1044.5 0.0572 624 13 4.021 7.732 5.467 24.706 336 4 63 1044.5 0.0572 672 13 4.173 5.467 7.732 24.706 337 4 63 1044.5 0.0572 852 13 4.698 7.732 24.706 5.467 338 4 63 1044.5 0.0572 876 13 4.764 5.467 24.706 7.732 [Pair 1/338] vol=369.1 ų, spg=69, dims= 5.467 12.354 5.465: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 1-1: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.276, -7.786, 0.046, 0.068 ID 2-5: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.276, -7.786, 0.046, 0.068 [Pair 2/338] vol=369.1 ų, spg=69, dims= 12.354 5.467 5.465: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-1: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.276, -7.786, 0.046, 0.068 ID 4-5: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.276, -7.786, 0.046, 0.068 [Pair 3/338] vol=184.6 ų, spg=58, dims= 3.865 3.866 12.353: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] [Pair 4/338] vol=184.6 ų, spg=59, dims= 12.353 3.865 3.866: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']] [Pair 5/338] vol=369.1 ų, spg=69, dims= 5.467 5.465 12.354: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 5-5: * 20 4 69 Fmmm 11.26 8f 4a 8i , vol=369.1 ų 0.990, -9.865, 0.009, 0.095 3.337, 0.999, 0.011, 0.2, 11.8s [best-energy-ok] ID 6-12: * 20 4 69 Fmmm 11.26 8f 4a 8i , vol=369.1 ų 0.990, -9.865, 0.009, 0.095 3.337, 0.999, 0.011, 0.2, 3.0s [best-energy-ok] Metrics: Wr=3.3371, R2=0.9989, Chi2=0.0114, score=0.1612, accepted=True, E=-9.8652, dE=0.0000 Final refinement results: Wr=3.3371, R2=0.9989, Chi2=0.0114 Best structure saved to 0510/cifs/Match_N2SbU2_69.cif Accepted solution: spg=69, Wr=3.3371, R2=0.9989, Chi2=0.0114, score=0.1612, E=-9.8652, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 6 structures have been explored WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 7-5: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.301, -8.439, 0.095, 0.007 ID 8-6: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.271, -8.293, 0.176, 0.026 ID 9-11: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.271, -8.293, 0.176, 0.026 ID 10-12: * 20 4 69 Fmmm 11.26 8i 4a 8f , vol=369.1 ų 0.301, -8.439, 0.095, 0.007 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=69, Wr=3.3371, R2=0.9989, Chi2=0.0114, score=0.1612, E=-9.8652, dE=0.0000, Good fit found early: spg=69, R2=0.9989, Chi2=0.0114, dE_global=0.0000. Stopping search after pair 5/338 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 24.5s 2) Structure inference: 2m 05.8s Total: 13m 30.3s Best solution: spg=69, Wr=3.3371, R2=0.9989, Chi2=0.0114, score=0.1612, E=-9.8652, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: 0.1612