{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.25 0 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0 ] [ 0.765634 0 0.775405 ] [ 0.231104 0 0.751844 ] [ 0.998021 0.776046 0.744311 ] [ 0.998021 0.223954 0.744311 ] [ 0.001979 0.776046 0.255689 ] [ 0.001979 0.223954 0.255689 ] [ 0.768896 0 0.248156 ] [ 0.234366 0 0.224595 ] [ 0.265634 0.5 0.775405 ] [ 0.731104 0.5 0.751844 ] [ 0.498021 0.276046 0.744311 ] [ 0.498021 0.723954 0.744311 ] [ 0.501979 0.276046 0.255689 ] [ 0.501979 0.723954 0.255689 ] [ 0.268896 0.5 0.248156 ] [ 0.734366 0.5 0.224595 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "Ni" "Ni" "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" 10.34079491 "source-unit" "angstrom" } "b" { "source-value" 5.87041133 "source-unit" "angstrom" } "c" { "source-value" 5.86291326 "source-unit" "angstrom" } "beta" { "source-value" 124.82353673 "source-unit" "degree" } }