diff --git "a/NVT_OrbMolV2/NaFSI-KFSI_DME_1M-0p05M.xyz" "b/NVT_OrbMolV2/NaFSI-KFSI_DME_1M-0p05M.xyz" new file mode 100644--- /dev/null +++ "b/NVT_OrbMolV2/NaFSI-KFSI_DME_1M-0p05M.xyz" @@ -0,0 +1,3300 @@ +3298 +Lattice="38.2599983215332 0.0 0.0 0.0 38.2599983215332 0.0 0.0 0.0 38.2599983215332" Properties=species:S:1:pos:R:3 pbc="T T T" +Na 34.63143921 25.90220261 12.26709366 +Na 22.24695778 17.19240379 3.21590972 +Na 16.69541931 36.81424332 35.69385529 +Na 10.24563217 6.39594984 31.38014030 +Na 6.12846804 21.52688599 14.75851440 +Na 19.78118324 38.60640717 34.18841553 +Na 30.20351601 20.81361198 28.46711349 +Na 11.00930691 40.35638046 26.82374191 +Na 31.20156479 22.68884087 31.24165344 +Na 7.36361456 6.89998770 29.29053307 +Na 5.17909002 10.85821056 21.03198051 +Na 10.79209709 37.34600067 23.15687180 +Na 32.65810013 23.23879051 27.48011208 +Na 22.48658371 14.71386051 5.70853806 +Na 27.35669708 -7.46025848 24.52059174 +Na 33.80309677 19.85796165 26.76992416 +Na 16.63907051 1.47717285 33.55011368 +Na 32.88861084 18.66016579 29.95588303 +Na 25.09355927 31.34458160 20.03123665 +Na 7.29731941 6.64560366 32.40095139 +K 9.06349277 41.10651016 -7.16362047 +O 26.93855476 33.97739792 21.76263618 +S 28.08847427 33.15461349 22.05133820 +O 27.93632507 31.74589729 22.07605171 +N 28.95427132 33.59950256 23.33059120 +S 28.40934944 34.05212402 24.73997116 +O 27.70536232 33.08950043 25.55551338 +O 27.78755188 35.36317062 24.82583046 +F 29.79684067 34.16624451 25.47971344 +F 29.07041168 33.30110168 20.85991669 +O 16.83798218 20.40582848 27.17585945 +S 15.95698357 20.97034836 26.21415901 +O 14.60954857 21.13919449 26.75574875 +N 16.05485916 20.28053856 24.84486389 +S 14.61150932 20.37836075 23.87834167 +O 15.01326370 19.58671570 22.64648247 +O 14.41987991 21.79989624 23.58401680 +F 9.98919773 23.04681206 22.34307861 +F 16.38286781 22.52682686 26.15607262 +O 17.86840439 30.12633705 28.00948143 +S 19.24705505 30.53903770 28.11903000 +O 19.44898605 31.90324974 28.48817062 +N 20.33849144 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