diff --git "a/NVT_OrbMolV2/npt_extended/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" "b/NVT_OrbMolV2/npt_extended/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" new file mode 100644--- /dev/null +++ "b/NVT_OrbMolV2/npt_extended/NaCTFSI-NaFSI_water_14p1M-31p5M.xyz" @@ -0,0 +1,840 @@ +838 +Lattice="22.972022042291833 -3.0232668731746433 -1.69625072715901 0.0 21.10176680334113 -3.311040389104438 0.0 0.0 23.770854826859207" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 charge=0 spin=1 energy=-2459801.0949401855 free_energy=-2459801.0949401855 stress="0.002756355330348015 -0.0005373484455049038 -0.0013439985923469067 -0.0005373484455049038 0.0043372660875320435 0.0011895791394636035 -0.0013439985923469067 0.0011895791394636035 0.00031892862170934677" pbc="T T T" +Na 0.58955825 10.07153364 17.58274275 -0.53983823 0.18537355 0.73258597 -0.05482491 -0.33137947 -0.03610524 +Na 24.38949223 1.71193477 12.46307338 0.40378056 0.42457425 1.38179163 -0.09990866 -0.06473372 -0.07106964 +Na 15.39908921 17.87041705 -4.08612475 -0.62877981 -0.25289545 -0.09025514 -0.16580944 -0.00982721 -0.35300052 +Na 24.65008406 3.83686141 17.70946454 -0.64410191 0.43842567 1.30696009 0.14013609 -0.18903311 -0.20321314 +Na -3.23214093 9.92439330 -1.07889681 -0.16051694 -0.92634480 -0.50728240 0.39819962 -0.27448082 0.03784543 +Na 11.77435978 -5.90212951 9.68061571 -1.34687670 0.60804926 0.51225239 0.25246668 0.10391548 -0.00322238 +Na 7.72100842 16.30137423 19.32857992 0.09442835 -0.03264391 0.48803244 -0.31994829 0.02599332 0.05895177 +Na 7.89020313 7.04260451 16.79603702 -0.70898353 0.58626890 -0.99718095 -0.50377470 -0.22863930 0.00423194 +Na 17.99960672 1.38658588 3.26285439 0.16944099 -0.75558275 1.44608538 0.53025651 0.01974074 -0.39161536 +Na 20.59524188 10.20156016 2.95938143 -0.11150500 1.45587769 0.05135841 0.06895266 0.44209468 -0.15468746 +Na 14.84969591 12.43081536 15.77699556 0.27831212 0.31744813 1.37094381 0.18969557 -0.33675140 -0.03745957 +Na 22.39239715 0.33289165 -8.06731044 0.89020355 2.09273480 0.68154609 0.06849917 -0.00643983 -0.33310294 +Na 7.56802885 14.94768597 13.27319350 -0.51889984 -1.44919453 1.22893071 0.15349586 0.22334756 -0.18304633 +Na 13.69674807 7.74838259 9.76739888 -0.17071335 -0.33711066 -0.86996781 -0.41700506 -0.14477870 0.35775468 +Na 0.99060060 7.69282117 13.18131824 0.21543769 0.90938862 0.42298541 0.42800516 0.51428223 -0.07945938 +Na 21.59056668 16.01952425 13.98849814 -0.28698241 2.07861389 -0.71654403 0.28125933 -0.09315490 0.38859823 +Na -0.36485801 5.99754196 -1.33082921 -0.34747009 1.73977029 0.33443297 -0.14438900 0.07503371 0.18498564 +Na 11.73656771 -2.98490743 11.45253183 -1.43256421 0.82349778 -0.63267887 0.37187147 0.25226486 -0.21967882 +Na 2.72300491 14.02561106 6.14186808 -0.04092639 -0.52839960 0.61463772 0.24005458 -0.15371734 -0.23337519 +Na 6.08529644 12.53366439 11.71437545 0.28662369 1.29255970 -0.26580433 -0.00514780 -0.06028664 -0.35281646 +Na 5.23060798 6.04138914 5.70833140 0.16172601 -0.28016171 -0.49473878 0.63275242 0.24906726 0.61085051 +Na 15.30861691 7.05912526 -3.01665530 -0.60143507 -0.33822724 -0.96516666 -0.11393818 -0.18164054 0.22025175 +Na 0.22296139 19.14806736 2.08238956 1.15593049 1.14621701 0.16791007 -0.13614115 -0.20354071 0.09999102 +Na 11.94797553 12.23742328 12.75825042 0.61501490 -0.47761752 0.15288106 0.17274532 -0.10533550 0.18138573 +Na 11.66052407 8.34065550 0.67634012 -0.25328351 0.62448442 0.66637059 -0.05157715 -0.16101998 -0.06969619 +Na 20.51391545 12.95544739 -7.20010843 0.00086583 0.00253864 0.34555479 0.45828894 -0.00236895 -0.08960372 +Na 11.42592861 7.03276676 16.38781540 -0.88224310 0.28998490 1.04499819 -0.26828557 0.25861031 -0.02983536 +Na 3.74426281 17.50298431 9.14228190 0.35070024 -1.01864866 -1.81154353 -0.19234817 -0.13701442 0.15466732 +Na 16.11149077 2.99597952 19.20653342 -0.44723050 0.20611107 0.59196370 -0.05540355 -0.18356085 0.08367050 +Na 14.09861670 12.63423151 2.94837754 1.07018347 -0.76451888 0.02039774 -0.32854134 -0.52024519 0.26750106 +Na 5.39029448 1.52751228 8.90531242 -0.23709996 1.02280326 -0.50603203 -0.09537214 0.12405965 -0.77083391 +Na 2.48116828 7.87453665 0.73570883 1.10192751 0.30563018 0.36962702 0.04166004 -0.50318140 0.38666087 +Na 19.25317457 5.22717617 5.88862605 0.57745688 0.66997410 0.69216732 0.37380502 -0.15465221 0.01215495 +Na 16.62672877 16.53892711 14.72531371 -1.60404946 0.48307538 1.00269171 0.31075597 -0.37413234 -0.02872772 +Na 17.27956326 15.48913331 21.96700323 -0.57421336 -0.89380289 0.27944400 -0.02777356 0.25994503 -0.59630775 +Na 11.27003513 1.22473178 19.17264513 0.86855148 0.36952033 0.68514514 0.05285762 0.15917180 -0.14491433 +Na 5.17825404 1.48169318 5.15700145 -0.06456028 -0.44930517 0.47638978 0.16484487 0.99837565 -0.07158341 +Na 10.87828401 7.80025423 3.83226098 -0.29254991 0.52972876 -0.28442892 0.09082061 -0.04815647 0.19545834 +Na 16.98749747 20.22993625 16.25494939 -1.00422305 0.01134926 -0.31645089 0.01091500 0.51832342 0.56863445 +Na 9.16895535 -1.91406414 -2.00274378 -0.56690218 -1.39939458 1.14304406 0.07213002 0.25024256 -0.14410798 +Na 7.62564494 10.16748194 8.33512383 -0.97117016 0.57476472 -0.14606271 0.27629828 -0.00898846 0.15084276 +Na 8.96392476 3.98566241 8.98023100 -0.87020316 0.69750133 -0.97124533 -0.07681190 -0.16065031 -0.07519708 +Na 22.27598425 15.55544743 10.74343892 -0.10506068 0.41062734 0.02014657 0.08442878 -0.07051888 -0.25348109 +Na 20.99795403 3.17634581 3.91316272 0.34755180 0.20747553 -1.05273924 0.15125470 0.02714997 -0.38406798 +Na 5.04258352 23.03720110 8.81380442 0.54123011 0.29515956 -0.16102339 -0.05990511 -0.18187247 0.16081372 +Na 18.36239579 11.65148515 0.24802124 -0.57577778 -0.58118629 0.69580219 0.28982872 0.30061787 -0.12846096 +Na 12.49228482 5.91805672 12.67716555 0.49923236 -1.18183912 0.53575473 -0.19713357 0.02968590 0.14057557 +Na 11.54812256 12.15102929 19.56099818 -0.73322236 1.00913670 0.36057704 0.09436706 -0.06899460 0.23897009 +Na 3.07923993 11.31792508 3.51334431 1.04054743 0.10397638 1.12511025 0.50057387 -0.33338308 0.01667785 +Na 18.31273847 -1.21487226 6.65160376 -2.19050754 1.21439017 -0.68556457 0.62970257 -0.74115139 -0.11776576 +Na 18.77014642 5.96494079 9.44004513 -1.33070360 -0.44489848 -0.59598946 -0.03172451 0.25021237 0.00976552 +Na 14.47037302 2.74362459 1.60439292 -0.56711448 -0.78221944 -0.00040180 -0.21633543 -0.10023613 0.02007942 +Na 19.94160831 -1.33279686 13.68670158 -0.54598618 -0.83155297 0.70736992 0.38429993 -0.00891362 -0.18085630 +Na 8.50543717 4.36907166 21.83467833 -0.31648863 0.55401224 0.11333231 -0.65576559 0.06576502 0.73812383 +Na 9.68437524 20.32566209 13.19059634 -0.43867035 -0.76104355 -0.44719157 -0.28617033 -0.20230897 0.11321321 +Na 11.73603242 3.44768146 4.58212551 1.16450358 -0.70162887 0.17750334 -0.23118541 0.77879906 -0.01453334 +Na 6.47434501 6.44103785 -0.05714878 1.71605541 1.39162473 0.20423807 -0.06781210 -0.01569392 -0.24796858 +Na 17.41749100 15.36590272 6.45994825 0.42839459 0.12986620 0.14562218 0.23855919 0.04304285 0.15223700 +Na -2.38255987 12.61856857 16.62014537 -0.23700931 -0.00360490 0.88582559 -0.45061886 -0.43277937 0.26364893 +Na 19.23825838 11.98332147 9.30476577 -0.83154547 -0.41768539 0.04001433 -0.03854404 0.00113897 -0.01721669 +N 17.35131316 5.79425041 3.06626930 -0.97085161 -0.40333295 0.39023755 -1.18090737 -0.32338572 -0.13874215 +C 17.79169080 4.64314979 3.50712456 0.38489242 0.59290293 0.79421491 0.90170562 1.04644656 -0.71672308 +N 18.48725024 3.79508288 3.89737702 0.05103425 -0.18601266 1.08609219 -0.45457304 -0.81569451 0.41780037 +S 16.28756062 5.78907597 1.87287027 0.79543038 -0.64229887 2.07191634 1.53293812 -2.04714036 -0.77060664 +O 15.27880104 6.77138713 1.98156722 -0.34531750 0.16860327 -0.59393001 -0.94654864 0.63104403 0.53100854 +O 15.97233327 4.42631256 1.41336117 0.45225836 0.71098229 0.23326000 0.08413341 1.61165333 0.74073219 +C 17.30975685 6.45185182 0.47742789 -1.43828371 -0.02846601 -0.24994472 -2.12699914 -1.03149748 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