{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.190824 0.72026 0.75 ] [ 0.809176 0.27974 0.25 ] [ 0.190824 0.27974 0.75 ] [ 0.809176 0.72026 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.690824 0.22026 0.75 ] [ 0.309176 0.77974 0.25 ] [ 0.690824 0.77974 0.75 ] [ 0.309176 0.22026 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.58135 0 0.75 ] [ 0.41865 0 0.25 ] [ 0.972411 0.131444 0.75 ] [ 0.027589 0.868556 0.25 ] [ 0.972411 0.868556 0.75 ] [ 0.027589 0.131444 0.25 ] [ 0.315468 0.875008 0.96034 ] [ 0.684532 0.124992 0.46034 ] [ 0.315468 0.124992 0.96034 ] [ 0.684532 0.875008 0.46034 ] [ 0.315468 0.875008 0.53966 ] [ 0.684532 0.124992 0.03966 ] [ 0.684532 0.875008 0.03966 ] [ 0.315468 0.124992 0.53966 ] [ 0.08135 0.5 0.75 ] [ 0.91865 0.5 0.25 ] [ 0.472411 0.631444 0.75 ] [ 0.527589 0.368556 0.25 ] [ 0.472411 0.368556 0.75 ] [ 0.527589 0.631444 0.25 ] [ 0.815468 0.375008 0.96034 ] [ 0.184532 0.624992 0.46034 ] [ 0.815468 0.624992 0.96034 ] [ 0.184532 0.375008 0.46034 ] [ 0.815468 0.375008 0.53966 ] [ 0.184532 0.624992 0.03966 ] [ 0.184532 0.375008 0.03966 ] [ 0.815468 0.624992 0.53966 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Ru" "Ru" "Ru" "Ru" "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" 7.51087794137 "source-unit" "angstrom" } "b" { "source-value" 11.0791967919 "source-unit" "angstrom" } "c" { "source-value" 7.65552095 "source-unit" "angstrom" } }