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O2Zr_137
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Zr
Crystal Systemtetragonal
Input SG137
Solved SG139
R20.9971
Chi20.0272
Rwp/Wr5.2918
Statusaccepted
Valid Structures10
Candidates408
Total Time6m 23.7s
Search Details
Phase 1 SGs83
Phase 2 Pairs304
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
248 2 177 580.2 0.0497 130 30 4.398 10.639 5.919 249 2 177 605.4 0.0744 108 25 4.407 6.210 18.126 250 1 180 989.2 0.0143 231 27 4.421 18.367 3.386 251 1 181 529.5 0.1748 63 25 4.430 5.672 19.004 252 1 82 786.9 0.0467 189 16 4.460 10.312 7.400 253 2 177 420.8 0.1526 90 25 4.471 5.645 15.247 254 1 193 1114.7 0.0381 93 28 4.484 7.586 22.367 255 1 180 880.6 0.0255 207 22 4.512 6.060 27.692 256 1 82 930.4 0.0371 210 15 4.527 8.119 14.113 257 2 163 605.4 0.0744 114 25 4.528 6.210 18.126 258 1 187 580.2 0.0497 140 30 4.564 10.639 5.919 259 2 194 420.8 0.1526 95 25 4.594 5.645 15.247 260 2 163 420.8 0.1526 95 25 4.594 5.645 15.247 261 1 162 529.5 0.1748 68 25 4.603 5.672 19.004 262 2 177 570.8 0.0510 142 30 4.607 11.099 5.351 263 1 192 926.2 0.0601 85 27 4.609 11.086 8.702 264 1 193 682.5 0.1180 73 25 4.627 7.844 12.810 265 1 192 1056.9 0.0336 110 30 4.670 15.385 5.156 266 1 164 415.5 0.1555 88 28 4.675 7.399 8.764 267 1 192 733.0 0.1038 101 19 4.701 14.886 3.819 268 1 180 1133.1 0.0157 231 25 4.738 18.362 3.881 269 1 82 1028.5 0.0385 203 15 4.745 9.506 11.382 270 1 185 605.4 0.0744 126 25 4.760 6.210 18.126 271 1 187 570.8 0.0510 152 30 4.766 11.099 5.351 272 1 193 733.0 0.1038 104 19 4.770 14.886 3.819 273 1 193 1056.9 0.0336 115 30 4.775 15.385 5.156 274 1 193 926.2 0.0601 93 27 4.821 11.086 8.702 275 1 185 420.8 0.1526 105 25 4.830 5.645 15.247 276 1 154 420.8 0.1526 105 25 4.830 5.645 15.247 277 2 163 415.5 0.1555 94 28 4.832 7.399 8.764 278 1 154 415.5 0.1555 95 28 4.858 7.399 8.764 279 1 187 968.0 0.0330 180 22 4.887 6.423 27.095 280 2 177 415.5 0.1555 100 28 4.984 7.399 8.764 281 1 180 968.0 0.0335 207 20 5.038 6.423 27.095 282 1 187 605.4 0.0744 144 25 5.089 6.210 18.126 283 2 177 529.5 0.1748 98 25 5.526 5.672 19.004 284 1 185 529.5 0.1748 125 21 5.740 5.672 19.004 285 2 163 529.5 0.1748 107 25 5.774 5.672 19.004 286 1 180 910.1 0.0430 231 21 5.840 18.367 3.115 287 1 180 1118.2 0.0271 205 30 6.017 15.177 5.605 288 1 180 1015.4 0.0400 177 28 6.022 11.114 9.493 289 1 164 420.8 0.1526 165 25 6.054 5.645 15.247 290 1 180 1171.2 0.0316 242 22 6.126 6.233 34.806 291 1 187 831.2 0.0620 160 29 6.277 11.156 7.711 292 1 180 1243.0 0.0301 188 30 6.338 9.422 16.167 293 1 180 831.2 0.0620 167 29 6.413 11.156 7.711 294 1 187 529.5 0.1748 136 25 6.509 5.672 19.004 295 1 187 733.0 0.1038 180 21 6.581 14.886 3.819 296 1 180 733.0 0.1038 183 21 6.636 14.886 3.819 297 1 187 682.5 0.1131 132 30 6.681 7.844 12.810 298 1 187 926.2 0.0601 164 30 6.736 11.086 8.702 299 1 180 926.2 0.0601 172 30 6.898 11.086 8.702 300 1 186 605.4 0.0744 324 25 7.634 6.210 18.126 301 3 186 415.5 0.1555 309 28 8.761 7.399 8.764 302 1 180 1114.7 0.0940 194 26 8.971 7.586 22.367 303 1 186 529.5 0.1748 342 25 10.322 5.672 19.004 304 3 186 420.8 0.1526 555 25 11.104 5.645 15.247 [Pair 1/304] vol=70.6 ų, spg=119, dims= 3.645 5.316: 1 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=2, wyckoff=[['4e'], ['2d']] [Pair 2/304] vol=70.6 ų, spg=139, dims= 3.645 5.316: 3 WP choices. WP #1: spg=139, count=6, dof=1, n_wps=2, wyckoff=[['4e'], ['2b']] WP #2: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['4d'], ['2b']] ID 1-1: * 6 2 139 I4/mmm 5.80 4d 2b , vol=70.6 ų 0.961, -9.413, 0.046, 0.000 5.292, 0.997, 0.027, -0.6, 10.2s [best-energy-ok] Metrics: Wr=5.2918, R2=0.9971, Chi2=0.0272, score=-0.6265, accepted=True, E=-9.4126, dE=0.0000 Final refinement results: Wr=5.2918, R2=0.9971, Chi2=0.0272 Best structure saved to 0510/cifs/Match_O2Zr_139.cif Accepted solution: spg=139, Wr=5.2918, R2=0.9971, Chi2=0.0272, score=-0.6265, E=-9.4126, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 1 structures have been explored WP #3: spg=139, count=3, dof=0, n_wps=2, wyckoff=[['4c'], ['2a']] Accepted solution: spg=139, Wr=5.2918, R2=0.9971, Chi2=0.0272, score=-0.6265, E=-9.4126, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 1 structures have been explored [Pair 3/304] vol=282.5 ų, spg=142, dims= 5.154 10.632: 1 WP choices. WP #1: spg=142, count=1, dof=1, n_wps=2, wyckoff=[['16f'], ['8a']] ID 2-1: * 24 3 142 I41/acd 5.80 16f 8a , vol=282.5 ų 0.842, -7.323, 0.046, 0.020 27.754, 0.921, 0.749, -9.9, 2.8s ID 3-3: * 24 3 142 I41/acd 5.80 16f 8a , vol=282.5 ų 0.902, -8.517, 0.244, 0.039 45.623, 0.785, 2.023, -17.5, 2.6s ID 4-4: * 24 3 142 I41/acd 5.80 16f 8a , vol=282.5 ų 0.902, -8.517, 0.244, 0.039 45.623, 0.785, 2.023, -17.5, 2.5s ID 5-5: * 24 3 142 I41/acd 5.80 16f 8a , vol=282.5 ų 0.842, -7.323, 0.046, 0.020 27.754, 0.921, 0.749, -9.9, 2.9s [Pair 4/304] vol=211.8 ų, spg=139, dims= 3.645 15.948: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=3, wyckoff=[['4e', '4c'], ['4e']] ID 6-1: * 12 4 139 I4/mmm 3.86 4e 4c 4e , vol=211.8 ų 0.293, -8.096, 0.165, 0.094 ID 7-3: * 12 4 139 I4/mmm 3.86 4e 4c 4e , vol=211.8 ų 0.291, -8.090, 0.157, 0.489 ID 8-5: * 12 4 139 I4/mmm 3.86 4e 4c 4e , vol=211.8 ų 0.293, -8.096, 0.166, 0.087 ID 9-6: * 12 4 139 I4/mmm 3.86 4e 4c 4e , vol=211.8 ų 0.294, -8.096, 0.168, 0.055 ID 10-8: * 12 4 139 I4/mmm 3.86 4e 4c 4e , vol=211.8 ų 0.565, -5.705, 0.053, 0.007 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: 4m 53.8s 2) Structure inference: 1m 29.9s Total: 6m 23.7s Best solution: spg=139, Wr=5.2918, R2=0.9971, Chi2=0.0272, score=-0.6265, E=-9.4126, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.6265