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CeCuNiSi2_119
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeCuNiSi2
Crystal Systemtetragonal
Input SG119
Solved SG119
R20.998
Chi20.0269
Rwp/Wr4.3977
Statusaccepted
Valid Structures10
Candidates904
Total Time13m 27.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs220
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
164 6 63 636.6 0.0169 468 17 1.242 19.389 8.104 4.051 165 6 63 637.2 0.0242 408 15 1.263 5.729 5.730 19.412 166 6 40 679.2 0.0076 684 22 1.271 14.236 9.675 4.931 167 6 57 678.8 0.0082 714 20 1.281 7.111 9.867 9.675 168 6 57 678.8 0.0082 738 20 1.302 9.675 7.111 9.867 169 6 67 637.2 0.0242 486 14 1.335 5.729 5.730 19.412 170 6 57 678.8 0.0082 798 20 1.354 9.867 9.675 7.111 171 3 63 955.8 0.0257 612 7 1.373 5.729 29.118 5.730 172 3 63 1018.2 0.0446 318 9 1.422 9.673 7.112 14.800 173 6 57 679.2 0.0076 870 22 1.433 14.236 4.931 9.675 174 3 63 1018.2 0.0446 330 9 1.449 7.112 9.673 14.800 175 3 26 283.5 0.0385 507 26 1.468 5.545 20.102 2.543 176 3 18 337.3 0.0576 288 28 1.470 9.684 12.159 2.865 177 3 63 1018.2 0.0446 348 9 1.488 14.800 7.112 9.673 178 6 57 679.2 0.0076 960 22 1.505 9.675 14.236 4.931 179 3 63 1018.2 0.0446 372 9 1.539 14.800 9.673 7.112 180 6 57 679.2 0.0076 1020 22 1.552 14.236 9.675 4.931 181 3 63 1018.2 0.0446 390 9 1.575 7.112 14.800 9.673 182 6 40 637.2 0.0242 648 15 1.592 19.412 5.729 5.730 183 3 63 1018.2 0.0446 402 9 1.599 9.673 14.800 7.112 184 1 62 675.9 0.0454 274 21 1.608 29.118 5.730 4.051 185 6 57 637.3 0.0122 594 30 1.615 4.051 8.104 19.412 186 3 55 636.6 0.0165 729 19 1.619 19.389 8.104 4.051 187 3 55 636.6 0.0165 729 19 1.619 8.104 19.389 4.051 188 6 57 637.2 0.0299 534 16 1.620 5.729 5.730 19.412 189 1 62 675.9 0.0454 280 21 1.625 5.730 4.051 29.118 190 6 40 679.2 0.0161 744 19 1.670 14.236 4.931 9.675 191 3 26 337.3 0.0577 459 23 1.690 2.865 12.159 9.684 192 6 17 337.3 0.0576 402 28 1.737 9.684 2.865 12.159 193 6 51 283.5 0.0385 744 26 1.778 2.543 5.545 20.102 194 3 55 637.2 0.0299 648 16 1.785 5.729 19.412 5.730 195 3 55 637.2 0.0299 648 16 1.785 19.412 5.729 5.730 196 6 17 283.5 0.0385 762 26 1.800 20.102 5.545 2.543 197 6 57 636.6 0.0165 924 19 1.822 4.051 19.389 8.104 198 6 51 337.3 0.0577 540 23 1.833 9.684 2.865 12.159 199 3 26 337.3 0.0576 459 28 1.856 2.865 9.684 12.159 200 3 63 972.0 0.0647 354 11 1.864 4.053 9.675 24.784 201 6 51 337.3 0.0576 468 28 1.874 12.159 2.865 9.684 202 6 17 337.3 0.0576 474 28 1.886 12.159 2.865 9.684 203 6 63 675.9 0.0460 504 17 1.982 29.118 4.051 5.730 204 6 40 636.6 0.0169 1248 17 2.028 4.051 8.104 19.389 205 6 57 637.2 0.0299 954 16 2.166 5.729 19.412 5.730 206 6 57 637.2 0.0299 1122 16 2.349 19.412 5.729 5.730 207 3 63 993.2 0.0227 702 21 2.363 5.730 34.348 5.046 208 3 55 674.1 0.0646 486 20 2.405 9.675 9.934 7.014 209 12 66 675.9 0.0460 990 15 2.619 4.051 29.118 5.730 210 12 66 675.9 0.0460 990 15 2.619 29.118 4.051 5.730 211 6 63 675.9 0.0454 804 21 2.754 4.051 29.118 5.730 212 3 55 675.9 0.0454 891 21 2.899 4.051 29.118 5.730 213 3 55 675.9 0.0454 891 21 2.899 29.118 4.051 5.730 214 3 178 1413.1 0.0195 795 28 3.240 16.541 5.964 215 6 57 675.9 0.0454 1266 21 3.456 4.051 29.118 5.730 216 6 40 675.9 0.0454 1296 21 3.497 5.730 29.118 4.051 217 3 178 1418.2 0.0293 690 27 3.500 12.716 10.128 218 6 40 675.9 0.0460 1596 17 3.527 5.730 4.051 29.118 219 3 178 1453.7 0.0402 735 28 4.221 14.744 7.722 220 3 178 1432.9 0.0446 780 30 4.653 15.139 7.219 [Pair 1/220] vol=158.8 ų, spg=119, dims= 4.051 9.675: 3 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2c'], ['2b'], ['4e']] ID 1-6: * 10 3 119 I-4m2 6.66 2d 2c 2b 4e , vol=158.8 ų 0.936, -4.538, 0.173, 0.046 23.039, 0.945, 0.738, -7.9, 13.9s [best-energy-ok] ID 2-7: * 10 3 119 I-4m2 6.66 2d 2c 2b 4e , vol=158.8 ų 0.936, -4.538, 0.173, 0.046 23.039, 0.945, 0.738, -7.9, 6.8s [best-energy-ok] Metrics: Wr=23.0395, R2=0.9446, Chi2=0.7379, score=-7.9465, accepted=False, E=-4.5382, dE=0.0000 Final refinement results: Wr=23.0395, R2=0.9446, Chi2=0.7379 Best structure saved to 0510/cifs/Match_CeCuNiSi2_119.cif WP #2: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2b'], ['2c'], ['4e']] ID 3-6: * 10 3 119 I-4m2 6.66 2d 2b 2c 4e , vol=158.8 ų 0.944, -4.793, 0.155, 0.048 18.351, 0.965, 0.468, -6.0, 3.1s [best-energy-ok] ID 4-7: * 10 3 119 I-4m2 6.66 2d 2b 2c 4e , vol=158.8 ų 0.944, -4.793, 0.155, 0.048 18.351, 0.965, 0.468, -6.0, 3.2s [best-energy-ok] Metrics: Wr=18.3507, R2=0.9648, Chi2=0.4681, score=-5.9866, accepted=False, E=-4.7935, dE=0.0000 Final refinement results: Wr=18.3507, R2=0.9648, Chi2=0.4681 Best structure saved to 0510/cifs/Match_CeCuNiSi2_119.cif WP #3: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2b'], ['2d'], ['2c'], ['4e']] ID 5-3: * 10 3 119 I-4m2 6.66 2b 2d 2c 4e , vol=158.8 ų 0.977, -6.001, 0.000, 0.010 4.398, 0.998, 0.027, -0.3, 1.7s [best-energy-ok] ID 6-4: * 10 3 119 I-4m2 6.66 2b 2d 2c 4e , vol=158.8 ų 0.977, -6.001, 0.000, 0.010 4.398, 0.998, 0.027, -0.3, 1.4s ID 7-6: * 10 3 119 I-4m2 6.66 2b 2d 2c 4e , vol=158.8 ų 0.977, -6.001, 0.001, 0.034 4.398, 0.998, 0.027, -0.3, 1.6s [best-energy-ok] ID 8-7: * 10 3 119 I-4m2 6.66 2b 2d 2c 4e , vol=158.8 ų 0.977, -6.001, 0.001, 0.034 4.398, 0.998, 0.027, -0.3, 1.6s Metrics: Wr=4.3977, R2=0.9980, Chi2=0.0269, score=-0.2675, accepted=True, E=-6.0008, dE=0.0000 Final refinement results: Wr=4.3977, R2=0.9980, Chi2=0.0269 Best structure saved to 0510/cifs/Match_CeCuNiSi2_119.cif Accepted solution: spg=119, Wr=4.3977, R2=0.9980, Chi2=0.0269, score=-0.2675, E=-6.0008, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 8 structures have been explored [Pair 2/220] vol=317.6 ų, spg=36, dims= 9.675 5.730 5.729: 1 WP choices. WP #1: spg=36, count=11, dof=10, n_wps=5, wyckoff=[['4a'], ['4a'], ['4a'], ['4a', '4a']] ID 9-2: * 20 13 36 Cmc21 6.66 4a 4a 4a 4a 4a , vol=317.6 ų 0.322, 1.074, 0.131, 0.075 ID 10-7: * 20 13 36 Cmc21 6.66 4a 4a 4a 4a 4a , vol=317.6 ų 0.338, 0.668, 0.277, 0.088 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: 11m 02.6s 2) Structure inference: 2m 25.0s Total: 13m 27.6s Best solution: spg=119, Wr=4.3977, R2=0.9980, Chi2=0.0269, score=-0.2675, E=-6.0008, dE=0.0000, Return best result in spg=119. Best inferred-SG score observed: -0.2675