{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.166587 0.5 0.102146 ] [ 0.007989 0 0.006314 ] [ 0.008729 0 0.504691 ] [ 0.834446 0.5 0.613138 ] [ 0.666587 0 0.102146 ] [ 0.507989 0.5 0.006314 ] [ 0.508729 0.5 0.504691 ] [ 0.334446 0 0.613138 ] [ 0.831393 0 0.786315 ] [ 0.91149 0.73727 0.287551 ] [ 0.91149 0.26273 0.287551 ] [ 0.331393 0.5 0.786315 ] [ 0.41149 0.23727 0.287551 ] [ 0.41149 0.76273 0.287551 ] [ 0.086499 0.745497 0.787269 ] [ 0.086499 0.254503 0.787269 ] [ 0.173232 0 0.288157 ] [ 0.586499 0.245497 0.787269 ] [ 0.586499 0.754503 0.787269 ] [ 0.673232 0.5 0.288157 ] [ 0.161267 0.5 0.518516 ] [ 0.830265 0.5 0.010306 ] [ 0.661267 0 0.518516 ] [ 0.330265 0 0.010306 ] [ 0.076058 0.744131 0.399397 ] [ 0.020751 0.5 0.662872 ] [ 0.173138 0.5 0.899854 ] [ 0.997918 0 0.686558 ] [ 0.99784 0 0.189626 ] [ 0.076058 0.255869 0.399397 ] [ 0.241737 0.718021 0.65824 ] [ 0.241737 0.281979 0.65824 ] [ 0.162578 0 0.897198 ] [ 0.831374 0 0.398814 ] [ 0.763663 0.724431 0.152925 ] [ 0.763663 0.275569 0.152925 ] [ 0.833931 0.5 0.414003 ] [ 0.914416 0.754289 0.896794 ] [ 0.981245 0.5 0.149317 ] [ 0.914416 0.245711 0.896794 ] [ 0.576058 0.244131 0.399397 ] [ 0.520751 0 0.662872 ] [ 0.673138 0 0.899854 ] [ 0.497918 0.5 0.686558 ] [ 0.49784 0.5 0.189626 ] [ 0.576058 0.755869 0.399397 ] [ 0.741737 0.218021 0.65824 ] [ 0.741737 0.781979 0.65824 ] [ 0.662578 0.5 0.897198 ] [ 0.331374 0.5 0.398814 ] [ 0.263663 0.224431 0.152925 ] [ 0.263663 0.775569 0.152925 ] [ 0.333931 0 0.414003 ] [ 0.414416 0.254289 0.896794 ] [ 0.481245 0 0.149317 ] [ 0.414416 0.745711 0.896794 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "V" "V" "V" "V" "V" "V" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.46307972 "source-unit" "angstrom" } "b" { "source-value" 6.03676043 "source-unit" "angstrom" } "c" { "source-value" 9.8042129 "source-unit" "angstrom" } "beta" { "source-value" 90.83525897 "source-unit" "degree" } }