{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.74725 0.001441 0.666197 ] [ 0.24725 0.501441 0.833803 ] [ 0.75275 0.001441 0.166197 ] [ 0.25275 0.998559 0.333803 ] [ 0.748256 0.25 0.922922 ] [ 0.248256 0.75 0.577078 ] [ 0.251744 0.75 0.077078 ] [ 0.751744 0.25 0.422922 ] [ 0.25275 0.501441 0.333803 ] [ 0.75275 0.498559 0.166197 ] [ 0.74725 0.498559 0.666197 ] [ 0.24725 0.998559 0.833803 ] [ 0.738008 0.75 0.409292 ] [ 0.238008 0.25 0.090708 ] [ 0.261992 0.25 0.590708 ] [ 0.761992 0.75 0.909292 ] [ 0.490792 0.75 0.242087 ] [ 0.990792 0.25 0.257913 ] [ 0.509208 0.25 0.757913 ] [ 0.009208 0.75 0.742087 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Tl" "Tl" "Tl" "Tl" "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" 5.41190661 "source-unit" "angstrom" } "b" { "source-value" 6.81945151 "source-unit" "angstrom" } "c" { "source-value" 11.65282964 "source-unit" "angstrom" } }