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O2Zr_141
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Zr
Crystal Systemtetragonal
Input SG141
Solved SG141
R20.9979
Chi20.0195
Rwp/Wr4.5046
Statusaccepted
Valid Structures11
Candidates294
Total Time5m 29.3s
Search Details
Phase 1 SGs71
Phase 2 Pairs233
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
178 1 192 723.5 0.1179 66 30 3.482 8.803 10.781 179 1 192 1081.3 0.0482 110 26 3.587 15.219 5.391 180 1 187 683.5 0.0663 180 20 3.653 5.071 30.690 181 1 82 878.2 0.0617 196 15 3.666 8.270 12.840 182 1 193 1081.3 0.0482 115 26 3.668 15.219 5.391 183 1 82 1016.4 0.0378 238 16 3.681 15.219 4.388 184 1 193 723.5 0.1179 76 30 3.736 8.803 10.781 185 1 192 732.5 0.0815 121 25 3.748 17.574 2.739 186 1 193 732.5 0.0815 123 25 3.779 17.574 2.739 187 1 189 521.5 0.1548 88 30 3.807 8.616 8.112 188 1 192 739.5 0.1038 101 26 3.862 14.640 3.984 189 1 187 656.2 0.0765 136 28 3.873 9.962 7.635 190 1 192 1240.1 0.0788 77 26 3.911 8.127 21.682 191 1 193 739.5 0.1038 104 26 3.919 14.640 3.984 192 1 180 683.5 0.0663 210 20 3.946 5.071 30.690 193 1 191 1403.5 0.0133 252 30 3.964 7.610 27.987 194 1 180 1212.8 0.0226 243 24 4.013 19.231 3.787 195 1 82 1058.8 0.0534 252 13 4.028 16.143 4.063 196 2 163 521.5 0.1548 104 30 4.138 8.616 8.112 197 1 191 1403.9 0.0229 230 23 4.140 24.424 2.717 198 1 180 726.9 0.0808 177 21 4.140 6.275 21.316 199 1 180 1257.3 0.0283 180 28 4.144 10.781 12.490 200 1 192 1290.4 0.0470 137 24 4.164 19.151 4.063 201 1 193 1290.4 0.0470 141 24 4.224 19.151 4.063 202 1 187 921.6 0.0497 176 26 4.238 6.359 26.313 203 2 177 521.5 0.1548 112 30 4.295 8.616 8.112 204 1 180 1134.0 0.0261 224 29 4.319 17.574 4.240 205 1 187 714.2 0.0717 156 30 4.358 11.645 6.081 206 1 193 1240.1 0.0788 98 26 4.412 8.127 21.682 207 1 180 714.2 0.0717 162 30 4.441 11.645 6.081 208 1 187 912.9 0.0438 216 26 4.442 17.574 3.413 209 1 180 912.9 0.0438 219 26 4.473 17.574 3.413 210 1 192 867.6 0.1064 135 22 4.507 19.151 2.732 211 1 193 867.6 0.1064 137 22 4.541 19.151 2.732 212 1 180 921.6 0.0497 202 26 4.541 6.359 26.313 213 1 187 521.5 0.1548 128 30 4.591 8.616 8.112 214 7 156 257.9 0.0371 1800 13 4.596 4.424 15.219 215 1 180 1138.6 0.0429 181 28 4.669 8.621 17.688 216 1 192 1023.2 0.1396 91 24 4.671 12.449 7.623 217 1 180 1155.0 0.0367 191 30 4.694 8.313 19.300 218 1 187 826.2 0.0764 188 24 4.742 5.391 32.832 219 1 180 980.5 0.0519 243 22 4.823 19.151 3.087 220 1 192 1119.9 0.0684 136 28 4.838 19.151 3.526 221 1 193 1023.2 0.1396 98 24 4.848 12.449 7.623 222 1 193 1119.9 0.0684 139 28 4.891 19.151 3.526 223 1 187 732.5 0.0815 212 25 4.962 17.574 2.739 224 1 180 732.5 0.0815 214 25 4.985 17.574 2.739 225 1 187 723.5 0.1179 136 30 4.998 8.803 10.781 226 1 187 739.5 0.1038 180 29 5.434 14.640 3.984 227 1 180 739.5 0.1038 183 29 5.479 14.640 3.984 228 1 192 1240.6 0.1347 117 25 5.864 16.302 5.391 229 1 187 867.6 0.1064 236 22 5.959 19.151 2.732 230 1 180 867.6 0.1064 238 22 5.985 19.151 2.732 231 1 193 1240.6 0.1347 122 25 5.988 16.302 5.391 232 1 180 1240.1 0.0653 201 30 6.281 8.127 21.682 233 1 180 1119.9 0.0684 243 28 6.467 19.151 3.526 [Pair 1/233] vol=178.0 ų, spg=98, dims= 4.063 10.784: 1 WP choices. WP #1: spg=98, count=1, dof=1, n_wps=2, wyckoff=[['8f'], ['4a']] ID 1-1: * 12 3 98 I4122 4.60 8f 4a , vol=178.0 ų 0.831, -6.691, 0.230, 0.000 53.459, 0.703, 2.743, -20.9, 8.6s [best-energy-ok] ID 2-3: * 12 3 98 I4122 4.60 8f 4a , vol=178.0 ų 0.915, -8.478, 0.054, 0.033 28.125, 0.918, 0.759, -10.0, 2.2s [best-energy-ok] ID 3-4: * 12 3 98 I4122 4.60 8f 4a , vol=178.0 ų 0.915, -8.478, 0.054, 0.033 27.783, 0.920, 0.741, -9.9, 2.2s [best-energy-ok] Metrics: Wr=27.7833, R2=0.9198, Chi2=0.7410, score=-9.8818, accepted=False, E=-8.4784, dE=0.0000 Final refinement results: Wr=27.7833, R2=0.9198, Chi2=0.7410 Best structure saved to 0510/cifs/Match_O2Zr_98.cif [Pair 2/233] vol=178.0 ų, spg=122, dims= 4.063 10.784: 1 WP choices. WP #1: spg=122, count=1, dof=1, n_wps=2, wyckoff=[['8d'], ['4b']] ID 4-2: * 12 3 122 I-42d 4.60 8d 4b , vol=178.0 ų 0.831, -6.691, 0.230, 0.000 53.459, 0.703, 2.743, -20.9, 1.7s ID 5-3: * 12 3 122 I-42d 4.60 8d 4b , vol=178.0 ų 0.902, -8.991, 0.041, 0.039 30.171, 0.905, 0.874, -10.9, 2.1s [best-energy-ok] ID 6-4: * 12 3 122 I-42d 4.60 8d 4b , vol=178.0 ų 0.902, -8.991, 0.041, 0.039 31.254, 0.899, 0.938, -11.3, 1.9s Metrics: Wr=30.1706, R2=0.9054, Chi2=0.8738, score=-10.8849, accepted=False, E=-8.9910, dE=0.0000 Final refinement results: Wr=30.1706, R2=0.9054, Chi2=0.8738 Best structure saved to 0510/cifs/Match_O2Zr_122.cif [Pair 3/233] vol=178.0 ų, spg=141, dims= 4.063 10.784: 2 WP choices. WP #1: spg=141, count=21, dof=1, n_wps=2, wyckoff=[['8e'], ['4b']] ID 7-1: * 12 3 141 I41/amd 4.60 8e 4b , vol=178.0 ų 0.964, -9.491, 0.001, 0.450 4.505, 0.998, 0.019, -0.3, 1.5s [best-energy-ok] ID 8-3: * 12 3 141 I41/amd 4.60 8e 4b , vol=178.0 ų 0.724, -5.975, 0.128, 0.045 ID 9-5: * 12 3 141 I41/amd 4.60 8e 4b , vol=178.0 ų 0.963, -9.496, 0.007, 0.021 4.505, 0.998, 0.019, -0.3, 1.5s [best-energy-ok] ID 10-6: * 12 3 141 I41/amd 4.60 8e 4b , vol=178.0 ų 0.963, -9.496, 0.007, 0.039 4.505, 0.998, 0.019, -0.3, 1.2s ID 11-10: * 12 3 141 I41/amd 4.60 8e 4b , vol=178.0 ų 0.963, -9.496, 0.005, 0.079 4.505, 0.998, 0.019, -0.3, 1.7s Metrics: Wr=4.5046, R2=0.9979, Chi2=0.0195, score=-0.3089, accepted=True, E=-9.4961, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.5046, R2=0.9979, Chi2=0.0195 Best structure saved to 0510/cifs/Match_O2Zr_141.cif Accepted solution: spg=141, Wr=4.5046, R2=0.9979, Chi2=0.0195, score=-0.3089, E=-9.4961, dE=0.0000, Good fit found early: spg=141, R2=0.9979, Chi2=0.0195, dE_global=0.0000. Stopping search after pair 3/233 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 03.0s 2) Structure inference: 1m 26.4s Total: 5m 29.3s Best solution: spg=141, Wr=4.5046, R2=0.9979, Chi2=0.0195, score=-0.3089, E=-9.4961, dE=0.0000, Return best result in spg=141. Best inferred-SG score observed: -0.3089