{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.380298 0.160058 0.885669 ] [ 0.880298 0.339942 0.614331 ] [ 0.119702 0.660058 0.114331 ] [ 0.619702 0.839942 0.385669 ] [ 0.380298 0.160058 0.614331 ] [ 0.880298 0.339942 0.885669 ] [ 0.119702 0.660058 0.385669 ] [ 0.619702 0.839942 0.114331 ] [ 0.024647 0.820998 0.602767 ] [ 0.524647 0.679002 0.897233 ] [ 0.475353 0.320998 0.397233 ] [ 0.975353 0.179002 0.102767 ] [ 0.975353 0.179002 0.397233 ] [ 0.475353 0.320998 0.102767 ] [ 0.524647 0.679002 0.602767 ] [ 0.024647 0.820998 0.897233 ] [ 0.285058 0.997252 0.25 ] [ 0.785058 0.502748 0.25 ] [ 0.214942 0.497252 0.75 ] [ 0.714942 0.002748 0.75 ] [ 0.777574 0.531935 0.454958 ] [ 0.277574 0.968065 0.045042 ] [ 0.722426 0.031935 0.545042 ] [ 0.222426 0.468065 0.954958 ] [ 0.222426 0.468065 0.545042 ] [ 0.722426 0.031935 0.954958 ] [ 0.277574 0.968065 0.454958 ] [ 0.777574 0.531935 0.045042 ] [ 0.910447 0.891392 0.25 ] [ 0.410447 0.608608 0.25 ] [ 0.589553 0.391392 0.75 ] [ 0.089553 0.108608 0.75 ] [ 0.175324 0.367676 0.25 ] [ 0.675324 0.132324 0.25 ] [ 0.324676 0.867676 0.75 ] [ 0.824676 0.632324 0.75 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "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" } "a" { "source-value" 8.01725113 "source-unit" "angstrom" } "b" { "source-value" 8.11065605 "source-unit" "angstrom" } "c" { "source-value" 15.35813518 "source-unit" "angstrom" } }