{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.801042 0 0 ] [ 0 0 0.198958 ] [ 0.198958 0 0 ] [ 0 0 0.801042 ] [ 0 0.198958 0 ] [ 0 0.801042 0 ] [ 0.801042 0.5 0.5 ] [ 0 0.5 0.698958 ] [ 0.198958 0.5 0.5 ] [ 0 0.5 0.301042 ] [ 0 0.698958 0.5 ] [ 0 0.301042 0.5 ] [ 0.301042 0 0.5 ] [ 0.5 0 0.698958 ] [ 0.698958 0 0.5 ] [ 0.5 0 0.301042 ] [ 0.5 0.198958 0.5 ] [ 0.5 0.801042 0.5 ] [ 0.301042 0.5 0 ] [ 0.5 0.5 0.198958 ] [ 0.698958 0.5 0 ] [ 0.5 0.5 0.801042 ] [ 0.5 0.698958 0 ] [ 0.5 0.301042 0 ] [ 0.382791 0.117209 0.882791 ] [ 0.832507 0.832507 0.167493 ] [ 0.882791 0.882791 0.382791 ] [ 0.332507 0.832507 0.332507 ] [ 0.667493 0.167493 0.667493 ] [ 0.167493 0.832507 0.167493 ] [ 0.832507 0.167493 0.832507 ] [ 0.117209 0.117209 0.617209 ] [ 0.667493 0.832507 0.332507 ] [ 0.617209 0.882791 0.117209 ] [ 0.117209 0.882791 0.382791 ] [ 0.617209 0.117209 0.882791 ] [ 0.882791 0.117209 0.617209 ] [ 0.332507 0.167493 0.667493 ] [ 0.382791 0.882791 0.117209 ] [ 0.167493 0.167493 0.832507 ] [ 0.382791 0.617209 0.382791 ] [ 0.832507 0.332507 0.667493 ] [ 0.882791 0.382791 0.882791 ] [ 0.332507 0.332507 0.832507 ] [ 0.667493 0.667493 0.167493 ] [ 0.167493 0.332507 0.667493 ] [ 0.832507 0.667493 0.332507 ] [ 0.117209 0.617209 0.117209 ] [ 0.667493 0.332507 0.832507 ] [ 0.617209 0.382791 0.617209 ] [ 0.117209 0.382791 0.882791 ] [ 0.617209 0.617209 0.382791 ] [ 0.882791 0.617209 0.117209 ] [ 0.332507 0.667493 0.167493 ] [ 0.382791 0.382791 0.617209 ] [ 0.167493 0.667493 0.332507 ] [ 0.882791 0.117209 0.382791 ] [ 0.332507 0.832507 0.667493 ] [ 0.382791 0.882791 0.882791 ] [ 0.832507 0.832507 0.832507 ] [ 0.167493 0.167493 0.167493 ] [ 0.667493 0.832507 0.667493 ] [ 0.332507 0.167493 0.332507 ] [ 0.617209 0.117209 0.117209 ] [ 0.167493 0.832507 0.832507 ] [ 0.117209 0.882791 0.617209 ] [ 0.617209 0.882791 0.882791 ] [ 0.117209 0.117209 0.382791 ] [ 0.382791 0.117209 0.117209 ] [ 0.832507 0.167493 0.167493 ] [ 0.882791 0.882791 0.617209 ] [ 0.667493 0.167493 0.332507 ] [ 0.882791 0.617209 0.882791 ] [ 0.332507 0.332507 0.167493 ] [ 0.382791 0.382791 0.382791 ] [ 0.832507 0.332507 0.332507 ] [ 0.167493 0.667493 0.667493 ] [ 0.667493 0.332507 0.167493 ] [ 0.332507 0.667493 0.832507 ] [ 0.617209 0.617209 0.617209 ] [ 0.167493 0.332507 0.332507 ] [ 0.117209 0.382791 0.117209 ] [ 0.617209 0.382791 0.382791 ] [ 0.117209 0.617209 0.882791 ] [ 0.382791 0.617209 0.617209 ] [ 0.832507 0.667493 0.667493 ] [ 0.882791 0.382791 0.117209 ] [ 0.667493 0.667493 0.832507 ] [ 0.25 0 0.25 ] [ 0.25 0.75 0.5 ] [ 0 0 0.5 ] [ 0.25 0.75 0 ] [ 0.25 0 0.75 ] [ 0 0.25 0.75 ] [ 0.5 0.75 0.25 ] [ 0.25 0.5 0.75 ] [ 0.25 0.25 0 ] [ 0 0.5 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.5 0.25 ] [ 0 0.75 0.25 ] [ 0.5 0.25 0.75 ] [ 0.75 0 0.75 ] [ 0.75 0.75 0 ] [ 0.5 0 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0 0.25 ] [ 0.5 0.25 0.25 ] [ 0 0.75 0.75 ] [ 0.75 0.5 0.25 ] [ 0.75 0.25 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.5 0.75 ] [ 0.5 0.75 0.75 ] [ 0 0.25 0.25 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 11.44714467 "source-unit" "angstrom" } }