{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.331225 0.25 ] [ 0 0.668775 0.75 ] [ 0.5 0.831225 0.25 ] [ 0.5 0.168775 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.683064 0.25 ] [ 0 0.316936 0.75 ] [ 0.5 0.183064 0.25 ] [ 0.5 0.816936 0.75 ] [ 0 0.073028 0.25 ] [ 0 0.926972 0.75 ] [ 0.101205 0.204728 0.611468 ] [ 0.898795 0.204728 0.888532 ] [ 0.898795 0.795272 0.388532 ] [ 0.101205 0.795272 0.111468 ] [ 0.692118 0.056829 0.409709 ] [ 0.307882 0.056829 0.090291 ] [ 0.307882 0.943171 0.590291 ] [ 0.692118 0.943171 0.909709 ] [ 0.5 0.573028 0.25 ] [ 0.5 0.426972 0.75 ] [ 0.601205 0.704728 0.611468 ] [ 0.398795 0.704728 0.888532 ] [ 0.398795 0.295272 0.388532 ] [ 0.601205 0.295272 0.111468 ] [ 0.192118 0.556829 0.409709 ] [ 0.807882 0.556829 0.090291 ] [ 0.807882 0.443171 0.590291 ] [ 0.192118 0.443171 0.909709 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ta" "Ta" "Ta" "Ta" "Al" "Al" "Al" "Al" "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" 6.82065267373 "source-unit" "angstrom" } "b" { "source-value" 9.00992972509 "source-unit" "angstrom" } "c" { "source-value" 7.4642750566 "source-unit" "angstrom" } "beta" { "source-value" 114.763371068 "source-unit" "degree" } }