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B2CNi2Yb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CNi2Yb
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9985
Chi20.0238
Rwp/Wr3.8086
Statusaccepted
Valid Structures10
Candidates632
Total Time14m 48.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs217
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
161 1 61 533.9 0.0144 174 20 2.408 20.089 5.873 4.525 162 1 61 533.9 0.0144 174 20 2.408 5.873 4.525 20.089 163 1 61 533.9 0.0144 174 20 2.408 4.525 20.089 5.873 164 4 21 363.7 0.0362 188 14 2.526 19.997 5.071 3.587 165 1 59 356.2 0.0655 90 19 2.532 12.922 5.436 5.071 166 1 59 356.2 0.0655 90 19 2.532 12.922 5.071 5.436 167 1 59 392.3 0.0125 384 15 2.533 5.071 2.445 31.637 168 1 29 266.6 0.0491 114 26 2.552 4.524 10.022 5.880 169 1 59 392.3 0.0125 402 15 2.592 2.445 5.071 31.637 170 4 21 364.5 0.0120 316 22 2.608 5.071 7.171 10.022 171 6 40 266.6 0.0491 300 10 2.642 10.022 5.880 4.524 172 1 61 533.9 0.0157 174 23 2.663 20.089 4.525 5.873 173 1 61 533.9 0.0157 174 23 2.663 5.873 20.089 4.525 174 1 61 533.9 0.0157 174 23 2.663 4.525 5.873 20.089 175 6 40 266.6 0.0491 306 10 2.669 10.022 4.524 5.880 176 4 38 266.6 0.0491 272 13 2.838 10.022 5.880 4.524 177 15 63 266.6 0.0491 354 10 2.870 5.880 4.524 10.022 178 1 59 363.7 0.0362 246 14 2.889 5.071 3.587 19.997 179 2 38 392.3 0.0269 544 7 2.894 2.445 31.637 5.071 180 4 38 266.6 0.0491 292 13 2.941 10.022 4.524 5.880 181 1 59 363.7 0.0362 258 14 2.959 3.587 5.071 19.997 182 15 63 266.6 0.0491 400 10 3.051 4.524 5.880 10.022 183 1 59 356.2 0.0655 132 19 3.066 5.436 12.922 5.071 184 1 59 356.2 0.0655 132 19 3.066 5.071 12.922 5.436 185 4 35 266.6 0.0491 352 13 3.229 5.880 4.524 10.022 186 4 35 266.6 0.0491 360 13 3.265 4.524 5.880 10.022 187 2 38 392.3 0.0269 752 7 3.403 2.445 5.071 31.637 188 4 38 273.4 0.0800 384 9 3.509 2.536 10.022 10.757 189 4 38 273.4 0.0800 384 9 3.509 2.536 10.757 10.022 190 1 59 356.2 0.0655 174 19 3.520 5.436 5.071 12.922 191 1 59 356.2 0.0655 174 19 3.520 5.071 5.436 12.922 192 2 38 363.7 0.0362 376 14 3.572 3.587 19.997 5.071 193 4 62 533.2 0.0099 608 19 3.782 5.880 10.022 9.049 194 4 62 533.2 0.0099 608 19 3.782 9.049 10.022 5.880 195 4 62 533.2 0.0099 624 19 3.831 10.022 9.049 5.880 196 4 62 514.3 0.0076 624 25 3.864 7.170 19.997 3.587 197 4 62 514.3 0.0080 624 24 3.870 3.587 19.997 7.170 198 4 62 266.6 0.0491 300 24 3.983 10.022 5.880 4.524 199 4 62 533.2 0.0099 688 19 4.023 10.022 5.880 9.049 200 2 38 363.7 0.0362 488 14 4.069 3.587 5.071 19.997 201 4 62 546.8 0.0139 720 18 4.656 5.082 29.996 3.587 202 4 62 514.3 0.0076 880 26 4.676 7.170 3.587 19.997 203 4 62 533.9 0.0157 608 26 5.280 4.525 20.089 5.873 204 4 62 533.9 0.0224 608 20 5.371 5.873 20.089 4.525 205 4 62 546.8 0.0172 1104 13 5.378 3.587 5.082 29.996 206 4 62 546.8 0.0172 1136 13 5.455 5.082 3.587 29.996 207 4 62 546.8 0.0117 1104 20 5.648 29.996 5.082 3.587 208 4 62 533.9 0.0144 864 27 6.196 20.089 4.525 5.873 209 4 62 533.9 0.0224 848 20 6.343 20.089 5.873 4.525 210 4 62 533.9 0.0224 848 20 6.343 4.525 5.873 20.089 211 4 62 533.9 0.0224 864 20 6.403 5.873 4.525 20.089 212 4 62 533.1 0.0349 624 24 7.088 4.525 11.754 10.022 213 4 62 533.1 0.0349 640 24 7.179 11.754 10.022 4.525 214 4 62 533.1 0.0349 640 24 7.179 4.525 10.022 11.754 215 4 62 487.0 0.1375 608 19 10.352 5.071 18.443 5.207 216 4 62 487.0 0.1375 816 19 11.992 5.207 5.071 18.443 217 4 62 487.0 0.1375 816 19 11.992 18.443 5.071 5.207 [Pair 1/217] vol=128.9 ų, spg=58, dims= 3.587 3.585 10.022: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['4g'], ['2a']] [Pair 2/217] vol=128.9 ų, spg=139, dims= 3.586 10.022: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['4d'], ['2a']] ID 1-4: * 12 3 139 I4/mmm 8.35 4e 2b 4d 2a , vol=128.9 ų 0.978, -6.395, 0.002, 0.011 3.809, 0.998, 0.024, -0.0, 8.3s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 8.35 4e 2b 4d 2a , vol=128.9 ų 0.978, -6.395, 0.002, 0.006 3.809, 0.998, 0.024, -0.0, 1.8s [best-energy-ok] ID 3-8: * 12 3 139 I4/mmm 8.35 4e 2b 4d 2a , vol=128.9 ų 0.978, -6.395, 0.002, 0.006 3.809, 0.998, 0.024, -0.0, 1.9s ID 4-9: * 12 3 139 I4/mmm 8.35 4e 2b 4d 2a , vol=128.9 ų 0.978, -6.395, 0.002, 0.011 3.809, 0.998, 0.024, -0.0, 1.9s Metrics: Wr=3.8086, R2=0.9985, Chi2=0.0238, score=-0.0304, accepted=True, E=-6.3950, dE=0.0000 Final refinement results: Wr=3.8086, R2=0.9985, Chi2=0.0238 Best structure saved to 0510/cifs/Match_B2CNi2Yb_139.cif Accepted solution: spg=139, Wr=3.8086, R2=0.9985, Chi2=0.0238, score=-0.0304, E=-6.3950, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 4 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['4e'], ['2a']] ID 5-4: * 12 3 139 I4/mmm 8.35 4d 2b 4e 2a , vol=128.9 ų 0.689, -5.874, 0.086, 0.069 ID 6-9: * 12 3 139 I4/mmm 8.35 4d 2b 4e 2a , vol=128.9 ų 0.689, -5.874, 0.086, 0.069 Accepted solution: spg=139, Wr=3.8086, R2=0.9985, Chi2=0.0238, score=-0.0304, E=-6.3950, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored [Pair 3/217] vol=128.9 ų, spg=136, dims= 3.586 10.022: 2 WP choices. WP #1: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4d'], ['2a'], ['4f'], ['2b']] WP #2: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4f'], ['2a'], ['4d'], ['2b']] [Pair 4/217] vol=128.9 ų, spg=58, dims= 10.022 3.585 3.587: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['4g'], ['2a']] ID 7-3: * 12 7 58 Pnnm 8.35 4g 2c 4g 2a , vol=128.9 ų 0.706, -5.503, 0.101, 0.064 ID 8-4: * 12 7 58 Pnnm 8.35 4g 2c 4g 2a , vol=128.9 ų 0.969, -5.075, 0.062, 0.073 8.511, 0.992, 0.119, -1.9, 5.2s ID 9-5: * 12 7 58 Pnnm 8.35 4g 2c 4g 2a , vol=128.9 ų 0.968, -5.075, 0.061, 0.098 7.266, 0.995, 0.087, -1.4, 6.1s ID 10-6: * 12 7 58 Pnnm 8.35 4g 2c 4g 2a , vol=128.9 ų 0.706, -5.502, 0.101, 0.083 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: 12m 44.2s 2) Structure inference: 2m 04.0s Total: 14m 48.1s Best solution: spg=139, Wr=3.8086, R2=0.9985, Chi2=0.0238, score=-0.0304, E=-6.3950, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.0304