Commit ·
2b79dea
1
Parent(s): 5eb8e1b
Updated nacl_equil.xyz (#3)
Browse files- Updated nacl_equil.xyz (a383acab3dbae1274032f03f644493c245be2196)
Co-authored-by: Silvia Gutierrez <sagutierrez@users.noreply.huggingface.co>
- advanced_simulation/nacl_equil.xyz +321 -321
advanced_simulation/nacl_equil.xyz
CHANGED
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@@ -1,322 +1,322 @@
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Lattice="
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Lattice="15.12964153289795 0.0 0.0 0.0 15.12964153289795 0.0 0.0 0.0 15.12964153289795" Properties=species:S:1:pos:R:3 charge=0 pbc="T T T"
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O 6.16009855 -5.20298243 5.58446026
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H 6.33218479 -5.12075472 6.49425364
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H 6.07681561 -4.29437208 5.25316334
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O 0.34339666 3.57891273 8.48170376
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H 0.86516225 3.65506554 7.65561628
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H -0.37687492 4.27042055 8.48997402
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O 12.41997814 0.17476296 9.60303783
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H 13.41132259 0.45221058 9.47947502
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H 12.20090580 0.77128571 10.28709888
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O 2.94202232 10.40957355 6.37117577
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H 3.86784673 10.41672611 6.68707800
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H 3.04846478 10.43001270 5.37740564
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O 4.31277609 17.08260155 2.23525977
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H 3.88127685 17.62305832 2.90423512
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H 4.36456442 17.74012566 1.52146161
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O 13.21146774 5.54313135 3.59535599
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H 13.43327999 5.55249405 2.65701175
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H 12.38591957 6.04959822 3.65350962
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O -3.62271118 10.82706738 9.81481934
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H -3.31783175 10.12367153 10.41720581
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H -4.28781128 11.33126545 10.30176640
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O 11.85993385 5.53519392 14.40861416
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H 11.54228020 4.60665798 14.45347881
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H 11.92502022 5.80601978 -1.66097677
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O 5.17117453 10.13578510 8.60809803
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H 4.25488424 10.05781174 8.87962627
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H 5.64931726 10.54304790 9.34516335
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O 5.35278559 11.06176376 -0.48984346
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H 5.11093330 10.58446693 0.30365533
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H 5.08428526 11.98748493 -0.35921144
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O 14.41134453 8.86081886 -0.10971162
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H 14.52152061 8.20243835 -0.91026253
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H 14.33931828 9.76359463 -0.53939724
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O 10.93907356 2.97550297 15.04037571
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H 10.23408318 2.83462214 15.65842438
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H 11.38978291 2.15223026 14.88231087
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O 8.90079403 18.40984917 1.72719324
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H 7.93230629 18.56927872 1.59028542
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H 9.00932503 17.96520424 2.57373548
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O 2.24816442 6.22189283 8.83216381
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H 1.84478748 5.39427567 8.43386745
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H 3.03573704 5.91764688 9.32892036
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O 5.75535822 2.73217249 5.23596287
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H 6.30129004 1.99460185 5.65221214
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H 4.86948347 2.33787727 5.08363628
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O 1.96171761 10.95084476 12.51046085
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H 1.13076222 11.39109135 12.24069118
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H 1.79009616 -4.63254499 13.37886715
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O 2.70914125 9.89100838 3.65438628
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H 2.99241686 10.44141293 2.83598161
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H 2.76625013 8.92616081 3.48269868
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O 9.81746483 12.83781052 10.96408653
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H 8.97578716 12.36332512 11.04717064
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H 9.82536697 13.10072422 10.00171947
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O 10.05300426 14.19588280 8.80971050
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H 9.82119179 14.19319916 7.86678267
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H 10.89733696 14.74616432 8.84650135
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O 5.34059334 -0.37981310 12.93628693
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H 5.27200937 -0.73710603 13.80550957
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H 6.23061562 -0.34768334 12.72103977
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O 16.93638039 9.73306561 14.99495411
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H 16.13688278 9.30214405 15.28727531
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H 17.50295830 8.97578716 14.83831406
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O 9.26963711 6.55421257 15.18440056
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H 9.11308575 7.47163010 15.00811291
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H 10.25761700 6.45013046 15.08888912
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O 5.51665783 8.28418446 12.73845196
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H 5.02351856 9.05993938 12.39542294
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H 6.36168766 8.57607841 13.13812447
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O 15.09954929 7.61010218 12.89883804
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H 16.05674171 7.68051291 13.08630085
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H -0.10484401 6.84318399 12.25469494
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O 15.40894032 10.96396542 3.70225739
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H 14.72720146 10.89230537 2.99681067
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H 16.19598770 10.45469475 3.46210003
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O 6.71845913 20.81059837 1.40906215
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H 7.53841686 6.03667402 16.15889931
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H 6.91067410 20.63052368 2.36271977
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O 2.85820270 2.49650502 19.81361771
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H 2.21895695 1.77921057 19.91916656
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H 2.49577761 3.26670408 20.31604576
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O 8.98403358 9.91963959 8.59032822
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H 9.83263111 10.38883114 8.80431461
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H 8.96232128 9.30468845 9.35398483
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O 7.09479332 0.96776420 6.71136045
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H 7.07467127 1.12290406 7.66189909
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H 7.65292025 0.16941033 6.54038620
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O 7.32213402 2.09104776 13.64449787
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H 7.85553265 2.86690974 13.58574200
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H 7.65200424 1.57371807 12.84800816
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O 2.54078817 0.43300533 10.27812672
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H 3.23002672 0.88742471 9.74326992
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H 2.74384570 -0.53451097 10.38149452
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O 7.98475122 10.47155857 0.94668633
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H 7.02483320 10.63979244 0.83712232
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H 8.04389095 10.05580139 1.91273570
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O 13.85091877 16.23499107 2.73035598
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H 14.23350716 15.84696770 3.55263281
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H 13.41075897 15.64231300 2.11528039
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O 10.04574776 5.19260836 6.72721195
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H 9.56068707 6.03436470 6.84439707
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H 10.15240860 4.95493269 5.80808926
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O 1.79901350 -2.23502016 7.49072886
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H 2.15797925 -3.14975357 7.28965616
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H 0.87730128 -2.28147030 7.17801809
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O -1.33575845 1.78106725 13.96360683
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H -0.93206215 2.25209355 -0.43522656
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O 12.62065792 -0.67342210 16.37534714
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H 12.31284714 -0.63449615 15.44221401
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O 7.98490191 4.73636961 13.44840622
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H 7.31730652 5.13005877 12.84186268
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H 0.08705205 4.56917095 11.50242901
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H 15.79941654 5.67601490 10.56925106
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O 5.69602442 5.69688129 11.68306160
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H 4.84766960 5.21852875 11.66016674
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H 5.53713655 6.52989912 12.15600300
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| 291 |
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O 8.64329052 3.84567285 8.51963615
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H 9.05738926 4.12210751 7.68685102
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H 7.75213575 3.65203595 8.27852440
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O 1.55820751 8.06629944 6.90517521
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H 2.20707822 8.79790592 6.88032484
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H 2.05765605 7.44170570 7.44530535
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O 8.24211979 9.80599022 3.65235043
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H 8.95792866 9.19215012 4.02342319
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H 7.61934423 9.75870132 4.40136528
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O 6.84232330 0.95316321 9.60623646
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H 6.21584606 1.61661267 9.51684761
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H 6.37527418 0.08831187 9.44524860
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O -0.03912476 6.04751396 5.33382988
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H -0.37458250 6.76035452 5.91239309
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H -0.71203363 5.89333630 4.61585045
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O 2.99951267 11.46455669 1.41268647
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H 3.52214503 12.29747391 1.24448872
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H 2.66950107 10.92473698 15.75226116
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| 309 |
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O -0.58561188 11.92298603 6.08899117
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| 310 |
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H -0.39563990 11.34170723 5.30255699
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| 311 |
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H -1.25730407 12.49104691 5.68721819
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O 10.29809666 9.12377453 12.01072025
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H 10.86603642 8.29214668 11.89444828
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H 10.88308048 9.80131912 12.35426617
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| 315 |
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O -0.15356816 -0.69537371 13.01332664
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H 0.62613785 -0.51297796 13.63732243
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H 0.28129125 -0.71850705 12.17015362
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| 318 |
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O 12.10008526 12.41189957 4.82163620
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H 12.13596630 11.88983631 4.03505325
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| 320 |
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H 11.26729012 12.88537788 4.85829258
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| 321 |
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Na 13.13570023 -1.94480455 10.82138062
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| 322 |
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Cl 7.09073353 11.15247154 11.25442219
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