diff --git "a/NVT_OrbMolV2/NaOTf_diglyme_1M.xyz" "b/NVT_OrbMolV2/NaOTf_diglyme_1M.xyz" new file mode 100644--- /dev/null +++ "b/NVT_OrbMolV2/NaOTf_diglyme_1M.xyz" @@ -0,0 +1,3425 @@ +3423 +Lattice="38.029998779296875 0.0 0.0 0.0 38.029998779296875 0.0 0.0 0.0 38.029998779296875" Properties=species:S:1:pos:R:3 pbc="T T T" +Na 28.50754547 11.47255707 33.10247421 +Na 17.50745392 14.05550098 36.01581192 +Na 2.93468666 16.60945320 4.15182734 +Na 28.48720932 20.85418320 13.53309727 +Na -3.05538821 22.47842407 13.84963036 +Na 20.59868431 19.63997650 26.22202301 +Na 18.21384239 11.96697140 40.00449753 +Na 4.24669361 23.35219955 12.89955425 +Na 5.55469990 13.86744785 5.62439013 +Na 20.09333992 17.20229721 36.58270645 +Na 25.82472992 8.44803619 12.10228634 +Na 11.53578472 25.70379639 13.91124153 +Na 18.13273239 15.60292530 40.78393173 +Na 6.70068836 12.25348663 34.93647385 +Na 29.87942696 13.51245117 36.10219193 +Na 29.55828476 35.37171555 29.84254837 +Na 1.61385393 12.42452049 6.14901447 +Na 25.63340759 38.87667847 30.03941917 +Na 4.16905546 21.46858788 33.06324387 +Na 20.20420456 21.34376144 22.85777283 +O -0.44371730 16.82713699 25.23446846 +S -1.16726995 17.75671005 24.40880203 +O -2.54391646 17.29947281 24.10821533 +O -0.99800724 19.17847443 24.78057861 +C -0.20715463 17.51453400 22.78516006 +F -0.89066797 18.25064087 21.82760620 +F 1.00760674 18.19954681 22.93406487 +F 0.01956357 16.21327400 22.39417076 +O 7.00439930 21.16459656 11.60147572 +S 5.87557697 21.14498520 10.67997837 +O 4.86785221 20.16762733 11.03639984 +O 5.30535984 22.43596077 10.33561993 +C 6.54219055 20.50024605 9.00601673 +F 5.49903393 20.61806679 8.12908459 +F 7.62746716 21.29406929 8.65470600 +F 6.97805071 19.22193718 9.05055809 +O 35.84861755 21.58278275 11.83670425 +S 35.24286652 22.49361992 10.89982224 +O 33.76516342 22.66418076 10.97439575 +O 35.98023224 23.75163651 10.80102444 +C 35.48823929 21.50243568 9.26509190 +F 35.28152847 22.31187820 8.15912151 +F 36.75420761 21.07285500 9.29708672 +F 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