{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.978945 0.580208 0.195448 ] [ 0.978945 0.919792 0.195448 ] [ 0.067263 0.073257 0.434413 ] [ 0.067263 0.426743 0.434413 ] [ 0.071045 0.75 0.438878 ] [ 0.119852 0.25 0.981017 ] [ 0.110068 0.568249 0.990423 ] [ 0.110068 0.931751 0.990423 ] [ 0.203125 0.576785 0.639764 ] [ 0.203125 0.923215 0.639764 ] [ 0.296875 0.076785 0.139764 ] [ 0.296875 0.423215 0.139764 ] [ 0.389932 0.068249 0.490423 ] [ 0.389932 0.431751 0.490423 ] [ 0.380148 0.75 0.481017 ] [ 0.428955 0.25 0.938878 ] [ 0.432737 0.573257 0.934413 ] [ 0.432737 0.926743 0.934413 ] [ 0.521055 0.080208 0.695448 ] [ 0.521055 0.419792 0.695448 ] [ 0.478945 0.580208 0.304552 ] [ 0.478945 0.919792 0.304552 ] [ 0.567263 0.073257 0.065587 ] [ 0.567263 0.426743 0.065587 ] [ 0.571045 0.75 0.061122 ] [ 0.619852 0.25 0.518983 ] [ 0.610068 0.568249 0.509577 ] [ 0.610068 0.931751 0.509577 ] [ 0.703125 0.576785 0.860236 ] [ 0.703125 0.923215 0.860236 ] [ 0.796875 0.076785 0.360236 ] [ 0.796875 0.423215 0.360236 ] [ 0.889932 0.068249 0.009577 ] [ 0.889932 0.431751 0.009577 ] [ 0.880148 0.75 0.018983 ] [ 0.928955 0.25 0.561122 ] [ 0.932737 0.926743 0.565587 ] [ 0.932737 0.573257 0.565587 ] [ 0.021055 0.080208 0.804552 ] [ 0.021055 0.419792 0.804552 ] [ 0.018931 0.25 0.214939 ] [ 0.209415 0.25 0.656149 ] [ 0.290585 0.75 0.156149 ] [ 0.481069 0.75 0.714939 ] [ 0.518931 0.25 0.285061 ] [ 0.709415 0.25 0.843851 ] [ 0.790585 0.75 0.343851 ] [ 0.981069 0.75 0.785061 ] [ 0.17249 0.57861 0.331444 ] [ 0.17249 0.92139 0.331444 ] [ 0.32751 0.07861 0.831444 ] [ 0.32751 0.42139 0.831444 ] [ 0.67249 0.57861 0.168556 ] [ 0.67249 0.92139 0.168556 ] [ 0.82751 0.07861 0.668556 ] [ 0.82751 0.42139 0.668556 ] [ 0.062435 0.75 0.616512 ] [ 0.079375 0.418107 0.113533 ] [ 0.079375 0.081893 0.113533 ] [ 0.062207 0.41469 0.618319 ] [ 0.062207 0.08531 0.618319 ] [ 0.077063 0.75 0.103097 ] [ 0.232682 0.063677 0.877417 ] [ 0.232682 0.436323 0.877417 ] [ 0.267318 0.563677 0.377417 ] [ 0.267318 0.936323 0.377417 ] [ 0.422937 0.25 0.603097 ] [ 0.437793 0.58531 0.118319 ] [ 0.437793 0.91469 0.118319 ] [ 0.420625 0.581893 0.613533 ] [ 0.420625 0.918107 0.613533 ] [ 0.437565 0.25 0.116512 ] [ 0.562435 0.75 0.883488 ] [ 0.579375 0.081893 0.386467 ] [ 0.579375 0.418107 0.386467 ] [ 0.562207 0.08531 0.881681 ] [ 0.562207 0.41469 0.881681 ] [ 0.577063 0.75 0.396903 ] [ 0.732682 0.063677 0.622583 ] [ 0.732682 0.436323 0.622583 ] [ 0.767318 0.563677 0.122583 ] [ 0.767318 0.936323 0.122583 ] [ 0.922937 0.25 0.896903 ] [ 0.937793 0.91469 0.381681 ] [ 0.937793 0.58531 0.381681 ] [ 0.920625 0.918107 0.886467 ] [ 0.920625 0.581893 0.886467 ] [ 0.937565 0.25 0.383488 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "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" 8.81467338 "source-unit" "angstrom" } "b" { "source-value" 9.16164476 "source-unit" "angstrom" } "c" { "source-value" 10.92114211 "source-unit" "angstrom" } }