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HNi2_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHNi2
Crystal Systemtrigonal
Input SG164
Solved SG156
R20.9969
Chi20.0274
Rwp/Wr5.2574
Statusaccepted
Valid Structures10
Candidates542
Total Time14m 07.0s
Search Details
Phase 1 SGs84
Phase 2 Pairs377
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
332 1 185 266.8 0.1137 66 27 7.693 6.768 6.727 333 1 119 413.0 0.1211 70 16 7.878 6.984 8.468 334 1 164 179.0 0.1443 143 16 7.950 3.951 13.244 335 1 192 544.2 0.0701 57 24 7.953 6.461 15.056 336 1 193 627.4 0.0466 87 19 8.013 5.274 26.049 337 2 166 466.8 0.1537 62 14 8.144 10.892 4.543 338 1 180 581.8 0.0171 175 24 8.200 5.310 23.826 339 1 80 381.2 0.0896 114 15 8.307 6.984 7.815 340 2 163 266.8 0.1137 78 27 8.363 6.768 6.727 341 2 177 267.5 0.2013 76 18 8.558 4.643 14.329 342 2 121 381.2 0.0896 121 15 8.558 6.984 7.815 343 2 177 266.8 0.1137 84 27 8.679 6.768 6.727 344 2 167 465.9 0.2910 43 14 8.747 7.815 8.809 345 1 160 466.8 0.1537 72 14 8.776 10.892 4.543 346 1 167 646.0 0.1868 42 15 8.804 10.896 6.283 347 2 163 267.5 0.2013 82 18 8.889 4.643 14.329 348 1 193 544.2 0.0701 72 24 8.938 6.461 15.056 349 1 187 467.7 0.0357 116 30 8.944 6.877 11.420 350 1 185 267.5 0.2013 94 16 9.003 4.643 14.329 351 1 187 397.1 0.0690 136 20 9.554 4.512 22.524 352 1 187 403.0 0.0492 120 30 9.595 8.381 6.626 353 1 167 639.7 0.2264 42 16 9.754 8.953 9.216 354 1 186 266.8 0.1137 108 27 9.841 6.768 6.727 355 1 192 575.1 0.0722 121 16 9.937 17.724 2.114 356 1 193 575.1 0.0722 123 16 10.018 17.724 2.114 357 1 180 535.1 0.0386 188 19 10.092 4.643 28.659 358 2 166 465.9 0.2910 59 14 10.246 7.815 8.809 359 1 80 413.0 0.1211 120 16 10.315 6.984 8.468 360 2 186 179.0 0.1443 243 16 10.364 3.951 13.244 361 1 187 389.0 0.0786 112 27 10.441 6.398 10.975 362 1 80 364.8 0.1332 126 17 10.618 8.377 5.199 363 2 121 413.0 0.1211 128 16 10.654 6.984 8.468 364 2 121 364.8 0.1332 131 17 10.827 8.377 5.199 365 1 186 316.8 0.0668 270 18 11.292 4.882 15.349 366 2 148 466.8 0.1537 120 14 11.330 10.892 4.543 367 1 180 641.3 0.0342 190 23 11.593 5.265 26.717 368 1 82 465.1 0.1183 154 16 12.282 8.469 6.484 369 1 180 575.1 0.0722 214 16 13.215 17.724 2.114 370 1 82 479.5 0.1628 154 14 13.312 8.355 6.870 371 1 180 544.2 0.0701 147 28 13.756 6.461 15.056 372 2 148 465.9 0.2910 110 14 13.990 7.815 8.809 373 1 187 433.1 0.1097 156 24 14.037 12.801 3.052 374 1 187 415.5 0.1202 144 28 14.759 11.081 3.908 375 1 187 418.2 0.1492 116 30 14.979 7.735 8.071 376 1 186 267.5 0.2013 252 18 15.584 4.643 14.329 377 1 160 465.9 0.2910 144 14 16.006 7.815 8.809 [Pair 1/377] vol=23.6 ų, spg=164, dims= 2.551 4.188: 1 WP choices. WP #1: spg=164, count=9, dof=1, n_wps=2, wyckoff=[['1b'], ['2d']] ID 1-3: * 3 3 164 P-3m1 8.33 1b 2d , vol=23.6 ų 0.901, -4.979, 0.003, 0.083 5.257, 0.997, 0.027, -0.6, 9.7s [best-energy-ok] ID 2-4: * 3 3 164 P-3m1 8.33 1b 2d , vol=23.6 ų 0.901, -4.979, 0.003, 0.083 5.257, 0.997, 0.027, -0.6, 1.7s Metrics: Wr=5.2574, R2=0.9969, Chi2=0.0274, score=-0.6131, accepted=True, E=-4.9793, dE=0.0000 Final refinement results: Wr=5.2574, R2=0.9969, Chi2=0.0274 Best structure saved to 0510/cifs/Match_HNi2_164.cif Accepted solution: spg=164, Wr=5.2574, R2=0.9969, Chi2=0.0274, score=-0.6131, E=-4.9793, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 2 structures have been explored [Pair 2/377] vol=23.6 ų, spg=187, dims= 2.551 4.188: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=2, wyckoff=[['1c'], ['2i']] ID 3-3: * 3 3 187 P-6m2 8.33 1c 2i , vol=23.6 ų 0.386, -4.505, 0.092, 0.079 ID 4-4: * 3 3 187 P-6m2 8.33 1c 2i , vol=23.6 ų 0.386, -4.505, 0.092, 0.079 WP #2: spg=187, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1e', '1d']] ID 5-1: * 3 2 187 P-6m2 8.33 1b 1e 1d , vol=23.6 ų 0.901, -4.704, 0.144, 0.000 5.325, 0.997, 0.028, -0.6, 1.9s [Pair 3/377] vol=23.6 ų, spg=191, dims= 2.551 4.188: 3 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['1b'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['2c']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1b'], ['2c']] [Pair 4/377] vol=47.2 ų, spg=189, dims= 2.551 8.377: 1 WP choices. WP #1: spg=189, count=10, dof=1, n_wps=3, wyckoff=[['2d'], ['3f', '1b']] [Pair 5/377] vol=23.6 ų, spg=183, dims= 2.551 4.188: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['1a'], ['2b']] [Pair 6/377] vol=23.6 ų, spg=156, dims= 2.551 4.188: 2 WP choices. WP #1: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c', '1a']] ID 6-2: * 3 5 156 P3m1 8.33 1a 1c 1a , vol=23.6 ų 0.904, -4.883, 0.059, 0.091 5.290, 0.997, 0.028, -0.6, 1.5s [best-energy-ok] ID 7-3: * 3 5 156 P3m1 8.33 1a 1c 1a , vol=23.6 ų 0.904, -4.883, 0.059, 0.062 5.290, 0.997, 0.028, -0.6, 1.7s ID 8-7: * 3 5 156 P3m1 8.33 1a 1c 1a , vol=23.6 ų 0.904, -4.883, 0.058, 0.064 5.290, 0.997, 0.028, -0.6, 1.4s ID 9-8: * 3 5 156 P3m1 8.33 1a 1c 1a , vol=23.6 ų 0.904, -4.883, 0.059, 0.091 5.290, 0.997, 0.028, -0.6, 1.7s [best-energy-ok] ID 10-10: * 3 5 156 P3m1 8.33 1a 1c 1a , vol=23.6 ų 0.904, -4.883, 0.058, 0.083 5.289, 0.997, 0.028, -0.6, 1.6s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.2890, R2=0.9969, Chi2=0.0277, score=-0.6258, accepted=True, E=-4.8834, dE=0.0960 Early stop: excellent solution found. Final refinement results: Wr=5.2890, R2=0.9969, Chi2=0.0277 Best structure saved to 0510/cifs/Match_HNi2_156.cif Accepted solution: spg=156, Wr=5.2890, R2=0.9969, Chi2=0.0277, score=-0.6258, E=-4.8834, dE=0.0960, Good fit found early: spg=156, R2=0.9969, Chi2=0.0277, dE_global=0.0960. Stopping search after pair 6/377 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 50.5s 2) Structure inference: 9m 16.5s Total: 14m 07.0s Best solution: spg=164, Wr=5.2574, R2=0.9969, Chi2=0.0274, score=-0.6131, E=-4.9793, dE=0.0000, Return best result in spg=164. Best inferred-SG score observed: -0.6131