{ "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 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.638933 0.861067 0 ] [ 0.138933 0.638933 0 ] [ 0.361067 0.861067 0.5 ] [ 0.361067 0.138933 0 ] [ 0.138933 0.361067 0.5 ] [ 0.638933 0.138933 0.5 ] [ 0.861067 0.361067 0 ] [ 0.861067 0.638933 0.5 ] [ 0.340699 0.840699 0 ] [ 0.840699 0.659301 0 ] [ 0.159301 0.659301 0.5 ] [ 0.159301 0.340699 0 ] [ 0.840699 0.340699 0.5 ] [ 0.340699 0.159301 0.5 ] [ 0.659301 0.159301 0 ] [ 0.659301 0.840699 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "B" "B" "B" "B" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.36561851339 "source-unit" "angstrom" } "c" { "source-value" 7.44008284599 "source-unit" "angstrom" } }