{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.728671 0.25 ] [ 0.666667 0.333333 0.5 ] [ 0.728671 0.728671 0.75 ] [ 0.333333 0.666667 0.5 ] [ 0.271329 0 0.75 ] [ 0.728671 0 0.25 ] [ 0 0.271329 0.75 ] [ 0.271329 0.271329 0.25 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.616854 0.616854 0.25 ] [ 0 0.616854 0.75 ] [ 0.383146 0 0.25 ] [ 0 0.383146 0.25 ] [ 0.616854 0 0.75 ] [ 0.383146 0.383146 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.60005437 "source-unit" "angstrom" } "c" { "source-value" 6.69487655 "source-unit" "angstrom" } }