diff --git "a/NVT_OrbMolV2/NaFSI_DME-TTE_r-1-2p25-3.xyz" "b/NVT_OrbMolV2/NaFSI_DME-TTE_r-1-2p25-3.xyz" new file mode 100644--- /dev/null +++ "b/NVT_OrbMolV2/NaFSI_DME-TTE_r-1-2p25-3.xyz" @@ -0,0 +1,2002 @@ +2000 +Lattice="33.97 0.0 0.0 0.0 33.97 0.0 0.0 0.0 33.97" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-10925.283450214163 stress="0.001739900792017579 -0.00032726157223805785 0.00026457724743522704 -0.00032726157223805785 0.001305299811065197 -0.0006777664530090988 0.00026457724743522704 -0.0006777664530090988 0.001064092619344592" pbc="T T T" +Na 10.08008713 23.52325250 10.67326409 -0.96658520 -0.55391951 1.23768915 0.25045925 0.22819754 -0.22335002 +Na 21.11259762 15.49697403 29.68141323 0.13501373 -1.22649007 -0.61534708 0.27012816 0.02282375 0.28907436 +Na -4.05691575 17.71581240 36.30141157 -0.26738779 -0.71526782 1.25450181 0.12970327 0.08177193 0.12681423 +Na 17.46343177 15.71756366 30.30921010 0.13109278 0.86242140 -0.30976015 0.51806951 -0.00063478 -0.13466308 +Na 8.42770448 19.33244029 17.09963647 0.60079157 1.16601100 -0.72803224 0.31651813 -0.50680494 -0.52008379 +Na 30.99625511 18.72077496 8.73596018 -0.47053205 1.25257210 0.92476193 -0.12562875 -0.00878569 -0.07235673 +Na 21.56539315 11.75152795 33.12992900 1.35311113 0.09500988 -0.54141922 0.04544416 -0.11980207 0.43583557 +Na 20.83928081 10.73277585 17.31322255 -0.14148411 1.09992807 0.57588010 -0.04645553 0.04479368 0.13100401 +Na 22.04874326 5.70340019 18.62354181 0.69239013 -0.42945774 0.17980018 0.20858018 -0.16956955 -0.07207157 +Na -4.83684731 4.68878430 19.80686715 0.01829294 -0.31735183 0.00060654 -0.09644298 -0.00542376 -0.10550575 +Na 18.04294337 21.78221262 17.20584145 0.24124859 -0.99874710 -0.85932359 -0.11995953 0.22401066 -0.07983157 +Na 26.65039400 22.19587150 22.03425484 -0.50775353 0.92615394 1.70077624 0.18278930 -0.10606215 0.08226620 +Na 12.78345604 13.85622883 11.48056537 0.77938339 0.69996942 0.63226987 0.23986782 0.22272314 0.44298095 +Na 8.86277047 18.93488989 6.56265545 0.20476912 -0.90449997 1.19481770 0.10683603 0.15185082 0.10884649 +Na 2.62705489 12.42162486 18.62331440 -0.26542800 -1.24333168 -0.58934393 0.23367977 -0.13576037 0.34073472 +Na 29.87748757 9.17761015 20.39929220 -0.04700072 0.27344967 -0.21561841 -0.26192084 -0.23621327 -0.16512932 +Na 22.74030375 30.75083100 14.18495720 0.85032844 -0.18617053 0.58313504 -0.67049640 0.44225183 0.02553147 +Na 2.95940025 10.20398016 10.97060029 0.38082048 -0.76253359 0.21178480 -0.06097182 0.09300163 -0.23129155 +Na 19.76323193 10.64179511 21.62205865 -0.69614582 -1.60919548 -0.45851423 -0.02034920 0.08145574 0.05825413 +Na 9.98519970 22.20216087 26.18338384 -0.48505247 0.14874071 -0.82050657 0.01005498 0.05980075 -0.15157479 +O 28.90680153 19.43885646 26.85785049 0.78570867 0.17941718 0.10059726 0.28817555 -0.80425316 1.11106479 +S 29.39049846 20.02952984 25.67286463 -1.21955877 1.27995674 -0.92843681 -0.36354691 0.02394099 -2.60296392 +O 30.66734574 20.65156656 25.50320410 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