{ "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 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.54205 0.75 0.716384 ] [ 0.04205 0.25 0.783616 ] [ 0.45795 0.25 0.283616 ] [ 0.95795 0.75 0.216384 ] [ 0.396346 0.75 0.411789 ] [ 0.896346 0.25 0.088211 ] [ 0.603654 0.25 0.588211 ] [ 0.103654 0.75 0.911789 ] [ 0.735748 0.054736 0.654344 ] [ 0.235748 0.945264 0.845656 ] [ 0.264252 0.554736 0.345656 ] [ 0.764252 0.445264 0.154344 ] [ 0.787785 0.75 0.907938 ] [ 0.287785 0.25 0.592062 ] [ 0.212215 0.25 0.092062 ] [ 0.712215 0.75 0.407938 ] [ 0.226019 0.75 0.043633 ] [ 0.726019 0.25 0.456367 ] [ 0.773981 0.25 0.956367 ] [ 0.273981 0.75 0.543633 ] [ 0.235748 0.554736 0.845656 ] [ 0.735748 0.445264 0.654344 ] [ 0.764252 0.054736 0.154344 ] [ 0.264252 0.945264 0.345656 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "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" 4.86349961 "source-unit" "angstrom" } "b" { "source-value" 6.37517698 "source-unit" "angstrom" } "c" { "source-value" 10.93315702 "source-unit" "angstrom" } }