{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.828859 0.328859 0.854008 ] [ 0.828859 0.328859 0.145992 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.171141 0.671141 0.854008 ] [ 0.328859 0.171141 0.854008 ] [ 0.671141 0.828859 0.854008 ] [ 0.671141 0.828859 0.145992 ] [ 0.328859 0.171141 0.145992 ] [ 0.171141 0.671141 0.145992 ] [ 0.328859 0.828859 0.354008 ] [ 0.328859 0.828859 0.645992 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.671141 0.171141 0.354008 ] [ 0.828859 0.671141 0.354008 ] [ 0.171141 0.328859 0.354008 ] [ 0.171141 0.328859 0.645992 ] [ 0.828859 0.671141 0.645992 ] [ 0.671141 0.171141 0.645992 ] [ 0.382182 0.882182 0 ] [ 0.117818 0.382182 0 ] [ 0.882182 0.617818 0 ] [ 0.617818 0.117818 0 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.882182 0.382182 0.5 ] [ 0.617818 0.882182 0.5 ] [ 0.382182 0.117818 0.5 ] [ 0.117818 0.617818 0.5 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 5.44068283116 "source-unit" "angstrom" } "c" { "source-value" 9.9606583643 "source-unit" "angstrom" } }