{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.008718 0.051948 0.25 ] [ 0.508718 0.448052 0.75 ] [ 0.491282 0.551948 0.25 ] [ 0.991282 0.948052 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.800952 0.203297 0.545536 ] [ 0.300952 0.296703 0.454464 ] [ 0.699048 0.703297 0.954464 ] [ 0.199048 0.796703 0.045536 ] [ 0.199048 0.796703 0.454464 ] [ 0.699048 0.703297 0.545536 ] [ 0.300952 0.296703 0.045536 ] [ 0.800952 0.203297 0.954464 ] [ 0.587599 0.972276 0.25 ] [ 0.087599 0.527724 0.75 ] [ 0.912401 0.472276 0.25 ] [ 0.412401 0.027724 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Nb" "Nb" "Nb" "Nb" "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" 5.55886586 "source-unit" "angstrom" } "b" { "source-value" 5.71631657 "source-unit" "angstrom" } "c" { "source-value" 7.9831206 "source-unit" "angstrom" } }