{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0 0.76978 0 ] [ 0 0.23022 0 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0.26978 0.5 ] [ 0 0.73022 0.5 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.5 0.26978 0 ] [ 0.5 0.73022 0 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.5 0.76978 0.5 ] [ 0.5 0.23022 0.5 ] [ 0.5 0 0.165787 ] [ 0.5 0 0.834213 ] [ 0.5 0.5 0.665787 ] [ 0.5 0.5 0.334213 ] [ 0 0.5 0.165787 ] [ 0 0.5 0.834213 ] [ 0 0 0.665787 ] [ 0 0 0.334213 ] [ 0.157102 0 0.152965 ] [ 0.157102 0 0.847035 ] [ 0.842898 0 0.847035 ] [ 0.842898 0 0.152965 ] [ 0.320899 0 0 ] [ 0.679101 0 0 ] [ 0.157102 0.5 0.652965 ] [ 0.157102 0.5 0.347035 ] [ 0.842898 0.5 0.347035 ] [ 0.842898 0.5 0.652965 ] [ 0.320899 0.5 0.5 ] [ 0.679101 0.5 0.5 ] [ 0.657102 0.5 0.152965 ] [ 0.657102 0.5 0.847035 ] [ 0.342898 0.5 0.847035 ] [ 0.342898 0.5 0.152965 ] [ 0.820899 0.5 0 ] [ 0.179101 0.5 0 ] [ 0.657102 0 0.652965 ] [ 0.657102 0 0.347035 ] [ 0.342898 0 0.347035 ] [ 0.342898 0 0.652965 ] [ 0.820899 0 0.5 ] [ 0.179101 0 0.5 ] [ 0.808959 0.390043 0.096244 ] [ 0.308959 0.109957 0.903756 ] [ 0.808959 0.609957 0.096244 ] [ 0.308959 0.890043 0.903756 ] [ 0.191041 0.609957 0.903756 ] [ 0.691041 0.890043 0.096244 ] [ 0 0.886048 0.807669 ] [ 0 0.113952 0.192331 ] [ 0.191041 0.390043 0.903756 ] [ 0.691041 0.109957 0.096244 ] [ 0 0.113952 0.807669 ] [ 0 0.886048 0.192331 ] [ 0.808959 0.890043 0.596244 ] [ 0.308959 0.609957 0.403756 ] [ 0.808959 0.109957 0.596244 ] [ 0.308959 0.390043 0.403756 ] [ 0.191041 0.109957 0.403756 ] [ 0.691041 0.390043 0.596244 ] [ 0 0.386048 0.307669 ] [ 0 0.613952 0.692331 ] [ 0.191041 0.890043 0.403756 ] [ 0.691041 0.609957 0.596244 ] [ 0 0.613952 0.307669 ] [ 0 0.386048 0.692331 ] [ 0.308959 0.890043 0.096244 ] [ 0.808959 0.609957 0.903756 ] [ 0.308959 0.109957 0.096244 ] [ 0.808959 0.390043 0.903756 ] [ 0.691041 0.109957 0.903756 ] [ 0.191041 0.390043 0.096244 ] [ 0.5 0.386048 0.807669 ] [ 0.5 0.613952 0.192331 ] [ 0.691041 0.890043 0.903756 ] [ 0.191041 0.609957 0.096244 ] [ 0.5 0.613952 0.807669 ] [ 0.5 0.386048 0.192331 ] [ 0.308959 0.390043 0.596244 ] [ 0.808959 0.109957 0.403756 ] [ 0.308959 0.609957 0.596244 ] [ 0.808959 0.890043 0.403756 ] [ 0.691041 0.609957 0.403756 ] [ 0.191041 0.890043 0.596244 ] [ 0.5 0.886048 0.307669 ] [ 0.5 0.113952 0.692331 ] [ 0.691041 0.390043 0.403756 ] [ 0.191041 0.109957 0.596244 ] [ 0.5 0.113952 0.307669 ] [ 0.5 0.886048 0.692331 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" "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" 8.33531917251 "source-unit" "angstrom" } "b" { "source-value" 11.564892014 "source-unit" "angstrom" } "c" { "source-value" 14.2365081471 "source-unit" "angstrom" } }