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HoNi2Si2_139
Solved Structure
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Energy-R2 Fit
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FormulaHoNi2Si2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9982
Chi20.0219
Rwp/Wr4.1682
Statusaccepted
Valid Structures12
Candidates609
Total Time15m 55.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs272
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
226 1 26 316.9 0.1088 130 21 1.827 6.920 9.502 4.819 227 1 26 316.9 0.1088 130 21 1.827 6.920 4.819 9.502 228 5 62 593.7 0.0046 970 19 1.833 5.594 5.595 18.969 229 5 62 593.7 0.0046 970 19 1.833 18.969 5.594 5.595 230 2 59 316.9 0.1088 131 21 1.834 4.819 9.502 6.920 231 2 25 261.0 0.0474 228 29 1.839 3.479 18.969 3.956 232 2 25 261.0 0.0474 228 29 1.839 18.969 3.956 3.479 233 3 57 316.9 0.1088 134 21 1.854 6.920 4.819 9.502 234 3 55 261.0 0.0532 315 20 1.894 3.479 18.969 3.956 235 3 55 261.0 0.0532 315 20 1.894 18.969 3.479 3.956 236 1 61 595.6 0.0382 150 25 1.924 21.534 4.944 5.594 237 1 61 595.6 0.0382 150 25 1.924 5.594 21.534 4.944 238 1 61 595.6 0.0382 150 25 1.924 4.944 5.594 21.534 239 2 59 261.0 0.0474 255 29 1.944 3.479 3.956 18.969 240 2 59 261.0 0.0474 255 29 1.944 3.956 3.479 18.969 241 1 31 316.9 0.1088 150 21 1.962 4.819 6.920 9.502 242 3 57 328.9 0.0556 320 16 1.962 3.651 25.900 3.479 243 1 26 328.9 0.0556 280 19 1.991 3.479 3.651 25.900 244 4 64 599.8 0.0908 188 11 2.076 21.534 5.749 4.844 245 2 25 300.4 0.0347 412 23 2.093 2.375 7.302 17.319 246 5 62 261.0 0.0532 447 19 2.202 18.969 3.956 3.479 247 3 57 316.9 0.1088 189 21 2.202 6.920 9.502 4.819 248 3 55 316.9 0.1088 195 21 2.237 9.502 4.819 6.920 249 3 55 316.9 0.1088 195 21 2.237 4.819 9.502 6.920 250 2 25 316.9 0.1088 200 21 2.266 6.920 9.502 4.819 251 4 38 316.9 0.1088 210 21 2.321 6.920 9.502 4.819 252 2 25 316.9 0.1088 224 21 2.398 9.502 4.819 6.920 253 2 63 595.6 0.0407 284 20 2.440 5.594 21.534 4.944 254 2 25 261.0 0.0474 408 29 2.460 3.479 3.956 18.969 255 2 25 328.9 0.0334 548 23 2.487 3.479 3.651 25.900 256 2 60 595.6 0.0382 260 25 2.534 4.944 5.594 21.534 257 2 25 316.9 0.1088 260 21 2.583 6.920 4.819 9.502 258 2 60 595.6 0.0407 324 20 2.606 5.594 21.534 4.944 259 2 164 608.7 0.0511 212 26 2.647 9.735 7.417 260 4 38 316.9 0.1088 280 21 2.681 6.920 4.819 9.502 261 4 64 595.6 0.0498 444 14 2.795 5.594 21.534 4.944 262 4 63 851.8 0.0766 708 4 2.895 5.616 4.805 31.566 263 4 63 851.8 0.0882 732 4 3.115 4.805 5.616 31.566 264 2 141 1182.6 0.1249 166 12 3.239 12.510 7.557 265 2 60 606.9 0.0854 316 24 3.814 21.534 11.114 2.536 266 2 60 606.9 0.0854 356 22 3.883 11.114 21.534 2.536 267 5 62 595.6 0.0407 1050 20 4.692 4.944 5.594 21.534 268 5 62 595.6 0.0407 1080 20 4.758 21.534 4.944 5.594 269 5 62 576.7 0.0865 570 27 5.310 4.944 21.534 5.416 270 5 62 606.9 0.0849 730 26 6.009 2.536 21.534 11.114 271 5 62 606.9 0.0645 1030 25 6.275 2.536 11.114 21.534 272 5 62 576.7 0.1182 570 30 6.331 5.416 21.534 4.944 [Pair 1/272] vol=297.1 ų, spg=69, dims= 5.592 9.498 5.594: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] ID 1-1: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.076 29.880, 0.907, 1.124, -10.8, 12.2s [best-energy-ok] ID 2-3: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.100 29.874, 0.907, 1.124, -10.8, 5.7s [best-energy-ok] ID 3-4: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.100 29.874, 0.907, 1.124, -10.8, 5.3s ID 4-5: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.076 29.880, 0.907, 1.124, -10.8, 5.2s Metrics: Wr=29.8735, R2=0.9066, Chi2=1.1238, score=-10.8143, accepted=False, E=-3.0327, dE=0.0000 Final refinement results: Wr=29.8735, R2=0.9066, Chi2=1.1238 Best structure saved to 0510/cifs/Match_HoNi2Si2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8i'], ['8f']] [Pair 2/272] vol=297.1 ų, spg=69, dims= 9.498 5.592 5.594: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] ID 5-1: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.076 29.880, 0.907, 1.124, -10.8, 5.8s [best-energy-ok] ID 6-3: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.100 29.874, 0.907, 1.124, -10.8, 5.6s [best-energy-ok] ID 7-4: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.100 29.874, 0.907, 1.124, -10.8, 5.7s [best-energy-ok] ID 8-5: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.939, -3.033, 0.275, 0.076 29.880, 0.907, 1.124, -10.8, 5.4s Metrics: Wr=29.8735, R2=0.9066, Chi2=1.1238, score=-10.8143, accepted=False, E=-3.0327, dE=0.0000 Final refinement results: Wr=29.8735, R2=0.9066, Chi2=1.1238 Best structure saved to 0510/cifs/Match_HoNi2Si2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8i'], ['8f']] [Pair 3/272] vol=148.6 ų, spg=58, dims= 3.956 3.955 9.497: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] [Pair 4/272] vol=148.6 ų, spg=59, dims= 9.497 3.956 3.955: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] [Pair 5/272] vol=297.1 ų, spg=69, dims= 5.592 5.594 9.498: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] ID 9-1: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.974, -6.252, 0.000, 0.090 4.168, 0.998, 0.022, -0.2, 1.9s [best-energy-ok] ID 10-5: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.973, -6.252, 0.001, 0.047 4.168, 0.998, 0.022, -0.2, 2.3s [best-energy-ok] ID 11-8: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.973, -6.252, 0.001, 0.047 4.168, 0.998, 0.022, -0.2, 2.1s ID 12-9: * 20 4 69 Fmmm 7.57 4a 8f 8i , vol=297.1 ų 0.974, -6.252, 0.000, 0.090 4.168, 0.998, 0.022, -0.2, 2.0s Metrics: Wr=4.1682, R2=0.9982, Chi2=0.0219, score=-0.1744, accepted=True, E=-6.2517, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.1682, R2=0.9982, Chi2=0.0219 Best structure saved to 0510/cifs/Match_HoNi2Si2_69.cif Accepted solution: spg=69, Wr=4.1682, R2=0.9982, Chi2=0.0219, score=-0.1744, E=-6.2517, dE=0.0000, Good fit found early: spg=69, R2=0.9982, Chi2=0.0219, dE_global=0.0000. Stopping search after pair 5/272 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 55.6s 2) Structure inference: 2m 59.9s Total: 15m 55.4s Best solution: spg=69, Wr=4.1682, R2=0.9982, Chi2=0.0219, score=-0.1744, E=-6.2517, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.1744