diff --git "a/NVT_OrbMolV2/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" "b/NVT_OrbMolV2/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" new file mode 100644--- /dev/null +++ "b/NVT_OrbMolV2/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" @@ -0,0 +1,840 @@ +838 +Lattice="26.47 0.0 0.0 0.0 26.47 0.0 0.0 0.0 26.47" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-4595.20616346213 stress="0.0023486108984798193 -0.0004832590348087251 0.0005740055348724127 -0.0004832590348087251 0.002187121193856001 -0.0007658730610273778 0.0005740055348724127 -0.0007658730610273778 0.0037220395170152187" pbc="T T T" +Na 3.62234934 9.67891265 21.83733180 0.99187887 -0.46927244 -0.95390096 -0.14574756 0.01786228 -0.08859807 +Na 26.80343824 3.45139630 14.35444315 1.39420852 -0.03466109 0.06977439 -0.01127613 -0.00428442 0.09382473 +Na 16.07210294 24.89578735 -0.51328448 1.04604491 0.47988486 1.28569032 -0.08405653 0.24396254 -0.15418485 +Na 25.96439070 5.75479034 20.04547555 -0.89249810 0.04606658 -0.28467548 0.28596935 -0.25275382 0.05027246 +Na 0.85921147 10.38177525 4.68789402 -0.51875180 -1.35323391 -0.57271192 0.01023477 -0.11563020 -0.52423960 +Na 14.50329267 -5.95023116 14.48997622 1.34057041 -0.02481429 0.57661880 -0.32904366 0.06586807 -0.01117932 +Na 8.66595673 15.86996141 19.91235191 -0.22891530 -0.69692772 -0.23104037 0.23301515 -0.11614401 -0.12805158 +Na 10.12678936 10.26506392 22.71484571 0.29643602 -0.35821121 0.81943564 0.19953665 0.00210257 -0.91422766 +Na 19.37581205 8.10506931 5.83619588 0.57783182 -0.49546444 0.83966108 0.00134990 -0.15736510 -0.27705035 +Na 22.58330711 13.97912698 4.66201879 -0.30247900 -0.42381718 -0.22150719 -0.00104322 -0.10073186 -0.35097900 +Na 16.13266850 17.12107202 20.17010476 0.57036898 -1.36573581 -1.34725650 -0.13012633 -0.20489997 -0.12251107 +Na 22.64873080 5.66312281 -3.66543893 -1.43951598 0.31274290 -0.55469323 -0.06855184 -0.21417071 -0.10320788 +Na 9.10573855 20.25071488 16.34767307 0.25339296 0.59638968 0.64451158 0.24602096 -0.05310583 0.09600575 +Na 15.49585970 11.32720128 13.94678188 -0.46818925 0.28953919 -0.93217971 0.00255547 -0.13487726 0.15579614 +Na 2.10734877 9.67264031 17.97971518 -0.22808091 0.71189854 -0.11404226 -0.23489100 -0.25673160 -0.16416293 +Na 22.62055393 24.16825569 20.31958471 0.61059287 0.55015209 0.52560309 0.31243956 0.04133566 -0.16758180 +Na -1.19488278 9.39496670 0.04505884 -0.27094658 0.84568662 -0.51463224 0.28015575 0.00260924 0.43390232 +Na 15.00000155 -0.16212575 17.38207110 0.62927528 0.26996746 -1.29591719 0.12879530 -0.16930510 0.20930862 +Na 6.83382931 13.66693771 8.40298750 -0.44753842 0.15378140 -0.65196229 0.28932160 0.09379099 0.04549616 +Na 9.71324931 17.17235490 13.78509136 -0.49972817 -0.14823746 0.72379177 0.12874860 -0.30171216 0.16033158 +Na 8.16752985 7.24593821 6.38181864 0.24063645 -0.97930964 0.40072120 -0.41158921 0.54486203 -0.72778827 +Na 16.12555078 9.70355825 -1.44393835 1.36771875 0.77107185 0.80858766 0.28820452 0.09129629 -0.32967636 +Na -5.31031734 24.96475484 11.44967577 -0.10674349 0.73234370 0.42385069 0.31689012 0.15964116 -0.13432065 +Na 17.47535364 17.61998571 15.39127231 0.52354895 0.21782777 0.69176162 -0.05629609 0.04692921 0.01626891 +Na 14.94412797 13.86560110 3.12683355 -0.47732300 0.03806242 -0.18077377 0.26699615 -0.09814674 -0.37782419 +Na 19.24822249 19.88378709 -3.16176866 -0.72114810 -0.21811618 -0.15103555 0.05149746 -0.03664094 0.06798449 +Na 13.61051678 11.69007221 21.32478208 0.07046301 -0.61874787 -0.05911808 -0.09811478 0.00813720 -0.20126107 +Na -1.88478214 24.26477134 12.09595129 0.72619507 0.37286185 -0.36688925 0.25845709 -0.34923151 -0.08982392 +Na 18.45413680 4.84921207 25.79783468 -1.05394031 1.09534288 0.12019264 0.12765820 0.23159128 -0.21720761 +Na 20.08888069 19.61977298 8.12213475 0.55592106 -1.03797398 1.31591234 -0.06998030 -0.41834992 -0.12357780 +Na 8.10906463 6.93458971 14.46978576 0.34165745 0.43964914 -1.61123592 -0.10010844 0.25661826 -0.01394058 +Na 3.81088345 11.00468428 8.60515357 0.51480227 1.23061470 -0.39498890 -0.09658519 -0.22763269 0.28734124 +Na 23.18471184 11.78441515 8.46865706 -0.62392684 0.47104030 0.07855284 0.07015298 -0.07203326 -0.16894074 +Na 16.81629397 21.24398825 20.72774121 -1.43543479 0.32397799 -0.25011591 -0.29388928 0.33442092 0.05606341 +Na 16.66811599 20.11730257 27.58437734 0.55287001 -0.31178625 -0.94713503 -0.09037527 0.05339276 0.13002233 +Na 13.73142934 5.26748901 23.88571920 -0.39850674 -0.52128133 -1.91603224 -0.14930645 0.38526577 -0.20512852 +Na 7.94173573 9.76719954 10.33778945 0.96925242 -1.11347290 0.44095326 -0.06898511 -0.04226032 -0.07540532 +Na 13.51811184 11.99363407 6.96962486 0.05080480 -0.24010355 0.67382385 -0.17118828 0.01866299 -0.13050461 +Na 17.33938358 26.44509029 23.07117275 0.95069320 0.27168760 -1.11994354 -0.30265376 0.57864678 -0.39799750 +Na 12.77271950 3.36151554 0.09537467 -0.79646228 -0.07107795 -0.39595489 -0.16122013 -0.29984835 0.06680921 +Na 12.07553927 14.84631746 11.11386851 -0.08865631 -0.96266914 0.29411060 -0.27795464 -0.03927219 0.03691597 +Na 12.20371276 8.99189173 13.71403095 0.40646608 -0.05127335 0.09362503 -0.07332715 -0.13747881 -0.06097705 +Na 22.82204477 22.24249956 17.39858421 -0.02509851 0.22259779 -1.20550525 -0.03922959 0.46710458 0.49728522 +Na 22.89191336 7.72568781 7.79850541 -0.12055822 0.53419699 0.48521519 -0.22085795 0.03659907 -0.06151640 +Na 0.95086855 26.54144753 12.28390823 0.00391500 1.03388502 0.23060332 0.02616705 -0.22768606 0.11863425 +Na 19.04206572 15.41252015 1.84743899 0.44240789 -0.91558724 -0.46002272 -0.08524929 0.01708073 0.08071446 +Na 17.79086308 9.84735518 17.00543238 -1.56275275 0.77101400 0.69901372 -0.42107195 0.24009167 0.06901124 +Na 13.81289230 15.15687653 22.30804981 -1.12919044 0.73252346 0.46150202 -0.03550772 0.17639133 0.05253178 +Na 0.24659933 9.49938753 11.88429696 1.09119085 -0.81540836 -1.07285553 0.23248349 -0.24595524 -0.30547243 +Na 21.62428691 0.88608723 9.44046269 -0.08215707 -0.85811729 0.31777773 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