{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.366632 0.75 0.5 ] [ 0.129594 0.02823 0.75 ] [ 0.633368 0.25 0.5 ] [ 0.129594 0.47177 0.25 ] [ 0.633368 0.25 0 ] [ 0.870406 0.52823 0.75 ] [ 0.366632 0.75 0 ] [ 0.870406 0.97177 0.25 ] [ 0.862447 0.75 0 ] [ 0.137553 0.25 0.5 ] [ 0.137553 0.25 0 ] [ 0.862447 0.75 0.5 ] [ 0.519073 0.217124 0.25 ] [ 0.519073 0.282876 0.75 ] [ 0.480927 0.717124 0.25 ] [ 0.480927 0.782876 0.75 ] [ 0.989997 0.228124 0.114915 ] [ 0.284164 0.423639 0.476668 ] [ 0.010003 0.728124 0.385085 ] [ 0.715836 0.923639 0.476668 ] [ 0.010003 0.771876 0.614915 ] [ 0.715836 0.576361 0.523332 ] [ 0.989997 0.228124 0.385085 ] [ 0.989997 0.271876 0.885085 ] [ 0.715836 0.923639 0.023332 ] [ 0.989997 0.271876 0.614915 ] [ 0.715836 0.576361 0.976668 ] [ 0.284164 0.423639 0.023332 ] [ 0.010003 0.728124 0.114915 ] [ 0.010003 0.771876 0.885085 ] [ 0.284164 0.076361 0.523332 ] [ 0.284164 0.076361 0.976668 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "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" 6.25266539 "source-unit" "angstrom" } "b" { "source-value" 7.05198983 "source-unit" "angstrom" } "c" { "source-value" 10.91156191 "source-unit" "angstrom" } }