{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.864401 ] [ 0.5 0.5 0.135599 ] [ 0 0 0.364401 ] [ 0 0 0.635599 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.17519 ] [ 0 0 0.82481 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.67519 ] [ 0.5 0.5 0.32481 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.99559453 "source-unit" "angstrom" } "c" { "source-value" 14.16915758 "source-unit" "angstrom" } }