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CuNdSi_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuNdSi
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.9943
Chi20.0619
Rwp/Wr7.4756
Statusaccepted
Valid Structures10
Candidates1714
Total Time7m 06.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs422
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
373 10 62 488.0 0.0001 1071 8 1.460 16.548 4.127 7.146 374 10 62 488.0 0.0001 1071 8 1.460 7.146 4.127 16.548 375 2 31 345.4 0.0034 192 5 1.497 14.292 2.921 8.274 376 2 31 345.4 0.0034 192 5 1.497 14.292 8.274 2.921 377 3 129 489.2 0.0006 111 30 1.531 8.274 7.146 378 1 175 731.8 0.0003 168 24 1.550 14.292 4.137 379 6 51 345.4 0.0034 216 5 1.588 8.274 14.292 2.921 380 1 91 489.2 0.0015 69 28 1.672 8.274 7.146 381 2 31 345.4 0.0034 264 5 1.756 8.274 2.921 14.292 382 2 31 345.4 0.0034 264 5 1.756 8.274 14.292 2.921 383 3 120 978.4 0.0006 204 12 1.901 8.274 14.292 384 6 51 345.4 0.0034 324 5 1.945 2.921 14.292 8.274 385 6 51 345.4 0.0034 324 5 1.945 14.292 8.274 2.921 386 9 38 345.4 0.0034 324 5 1.945 14.292 8.274 2.921 387 2 31 345.4 0.0034 336 5 1.981 2.921 14.292 8.274 388 2 31 345.4 0.0034 336 5 1.981 2.921 8.274 14.292 389 6 131 245.1 0.0097 72 18 2.086 4.128 14.380 390 6 62 975.4 0.0002 1116 9 2.292 8.274 14.284 8.253 391 9 38 345.4 0.0034 486 5 2.382 14.292 2.921 8.274 392 9 38 345.4 0.0034 486 5 2.382 8.274 14.292 2.921 393 6 62 975.4 0.0002 1332 9 2.504 8.274 8.253 14.284 394 6 62 975.4 0.0002 1332 9 2.504 14.284 8.274 8.253 395 6 51 345.4 0.0034 540 5 2.511 2.921 8.274 14.292 396 6 51 345.4 0.0034 540 5 2.511 14.292 2.921 8.274 397 6 180 366.0 0.0057 84 25 2.601 8.263 6.190 398 1 114 489.2 0.0063 69 22 2.676 8.274 7.146 399 6 51 345.4 0.0034 648 5 2.750 8.274 2.921 14.292 400 3 135 489.2 0.0063 96 17 2.793 8.274 7.146 401 9 38 345.4 0.0034 810 5 3.075 2.921 14.292 8.274 402 9 38 345.4 0.0034 810 5 3.075 8.274 2.921 14.292 403 1 91 481.9 0.0065 108 20 3.209 4.137 28.151 404 9 38 345.4 0.0034 972 5 3.369 2.921 8.274 14.292 405 6 190 366.0 0.0057 264 14 3.503 14.312 2.063 406 1 148 1098.1 0.0057 102 12 3.511 14.312 6.190 407 1 148 1121.7 0.0087 150 6 3.736 24.821 2.102 408 3 156 299.3 0.0055 225 25 3.803 8.253 5.073 409 6 190 366.0 0.0057 180 25 3.808 8.263 6.190 410 6 166 1121.7 0.0087 204 6 4.357 24.821 2.102 411 3 135 486.5 0.0258 60 29 4.985 5.836 14.284 412 1 91 486.5 0.0258 72 29 5.461 5.836 14.284 413 1 114 486.5 0.0258 72 29 5.461 5.836 14.284 414 6 166 1098.1 0.0057 264 12 5.648 14.312 6.190 415 3 174 245.7 0.0550 126 20 5.813 7.166 5.525 416 3 120 980.4 0.0097 243 10 5.831 5.838 28.759 417 3 129 486.5 0.0258 156 29 8.038 5.836 14.284 418 10 164 245.7 0.0550 255 20 8.269 7.166 5.525 419 1 175 740.3 0.0245 192 23 9.633 16.548 3.122 420 1 175 741.7 0.0483 144 27 11.830 12.378 5.591 421 11 156 245.7 0.0550 660 20 13.304 7.166 5.525 422 3 186 491.4 0.0691 261 28 15.233 7.160 11.067 [Pair 1/422] vol=61.0 ų, spg=187, dims= 4.126 4.136: 9 WP choices. WP #1: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1f'], ['1d']] ID 1-1: * 3 2 187 P-6m2 6.42 1c 1f 1d , vol=61.0 ų 0.952, -3.001, 0.267, 0.000 12.342, 0.984, 0.169, -3.5, 13.7s [best-energy-ok] Metrics: Wr=12.3423, R2=0.9843, Chi2=0.1688, score=-3.4941, accepted=False, E=-3.0008, dE=0.0000 Final refinement results: Wr=12.3423, R2=0.9843, Chi2=0.1688 Best structure saved to 0510/cifs/Match_CuNdSi_187.cif WP #2: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1d'], ['1f']] WP #3: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1c'], ['1d']] ID 2-1: * 3 2 187 P-6m2 6.42 1f 1c 1d , vol=61.0 ų 0.902, -2.531, 0.205, 0.000 19.343, 0.962, 0.415, -6.4, 10.0s WP #4: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1d'], ['1c']] ID 3-1: * 3 2 187 P-6m2 6.42 1f 1d 1c , vol=61.0 ų 0.652, -1.568, 0.293, 0.000 WP #5: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1c'], ['1f']] ID 4-1: * 3 2 187 P-6m2 6.42 1d 1c 1f , vol=61.0 ų 0.565, -3.419, 0.195, 0.000 WP #6: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1f'], ['1c']] ID 5-1: * 3 2 187 P-6m2 6.42 1d 1f 1c , vol=61.0 ų 0.780, -4.129, 0.210, 0.000 59.085, 0.641, 3.869, -23.4, 2.7s [best-energy-ok] Metrics: Wr=59.0845, R2=0.6412, Chi2=3.8687, score=-23.4457, accepted=False, E=-4.1287, dE=0.0000 WP #7: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1e'], ['1d'], ['1b']] ID 6-1: * 3 2 187 P-6m2 6.42 1e 1d 1b , vol=61.0 ų 0.976, -3.358, 0.191, 0.000 15.817, 0.974, 0.277, -4.9, 5.8s WP #8: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1e'], ['1b']] ID 7-1: * 3 2 187 P-6m2 6.42 1d 1e 1b , vol=61.0 ų 0.976, -5.364, 0.007, 0.000 7.476, 0.994, 0.062, -1.5, 1.4s [best-energy-ok] Metrics: Wr=7.4756, R2=0.9943, Chi2=0.0619, score=-1.5112, accepted=True, E=-5.3644, dE=0.0000 Final refinement results: Wr=7.4756, R2=0.9943, Chi2=0.0619 Best structure saved to 0510/cifs/Match_CuNdSi_187.cif Accepted solution: spg=187, Wr=7.4756, R2=0.9943, Chi2=0.0619, score=-1.5112, E=-5.3644, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 7 structures have been explored WP #9: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1b'], ['1e']] ID 8-1: * 3 2 187 P-6m2 6.42 1d 1b 1e , vol=61.0 ų 0.855, -4.099, 0.091, 0.000 18.583, 0.965, 0.383, -6.1, 10.4s Accepted solution: spg=187, Wr=7.4756, R2=0.9943, Chi2=0.0619, score=-1.5112, E=-5.3644, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 8 structures have been explored [Pair 2/422] vol=122.0 ų, spg=194, dims= 4.127 8.273: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 9-1: * 6 2 194 P63/mmc 6.42 2d 2c 2b , vol=122.0 ų 0.453, -2.532, 0.296, 0.000 WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] ID 10-1: * 6 2 194 P63/mmc 6.42 2b 2d 2c , vol=122.0 ų 0.294, -2.550, 0.292, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 35.2s 2) Structure inference: 1m 31.2s Total: 7m 06.4s Best solution: spg=187, Wr=7.4756, R2=0.9943, Chi2=0.0619, score=-1.5112, E=-5.3644, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: -1.5112