{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.679749 ] [ 0.5 0.75 0.820251 ] [ 0 0.75 0.320251 ] [ 0.5 0.25 0.179749 ] [ 0 0.25 0.929715 ] [ 0.5 0.25 0.429715 ] [ 0 0.75 0.070285 ] [ 0.5 0.75 0.570285 ] [ 0.268953 0.606226 0.677024 ] [ 0.778625 0.428389 0.049157 ] [ 0.278625 0.571611 0.450843 ] [ 0.721375 0.928389 0.450843 ] [ 0.768953 0.393774 0.822976 ] [ 0.231047 0.606226 0.177024 ] [ 0.731047 0.893774 0.677024 ] [ 0.231047 0.106226 0.822976 ] [ 0.268953 0.106226 0.322976 ] [ 0.731047 0.393774 0.322976 ] [ 0.221375 0.571611 0.950843 ] [ 0.768953 0.893774 0.177024 ] [ 0.778625 0.928389 0.950843 ] [ 0.278625 0.071611 0.549157 ] [ 0.721375 0.428389 0.549157 ] [ 0.221375 0.071611 0.049157 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Sc" "Sc" "Sc" "Sc" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.3512259 "source-unit" "angstrom" } "b" { "source-value" 6.43278678 "source-unit" "angstrom" } "c" { "source-value" 15.71381496 "source-unit" "angstrom" } }