{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.724599 0 ] [ 0 0.275401 0 ] [ 0.5 0.224599 0 ] [ 0.5 0.775401 0 ] [ 0.771313 0 0 ] [ 0.228687 0 0 ] [ 0 0 0.5 ] [ 0.271313 0.5 0 ] [ 0.728687 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.611871 0 0.5 ] [ 0.388129 0 0.5 ] [ 0.766257 0.150653 0.5 ] [ 0.233743 0.849347 0.5 ] [ 0.766257 0.849347 0.5 ] [ 0.233743 0.150653 0.5 ] [ 0.111871 0.5 0.5 ] [ 0.888129 0.5 0.5 ] [ 0.266257 0.650653 0.5 ] [ 0.733743 0.349347 0.5 ] [ 0.266257 0.349347 0.5 ] [ 0.733743 0.650653 0.5 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.63238582 "source-unit" "angstrom" } "b" { "source-value" 8.55905755 "source-unit" "angstrom" } "c" { "source-value" 3.43014637 "source-unit" "angstrom" } }