{ "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 ] [ 0.5 0.5 0.82823 ] [ 0.5 0.5 0.17177 ] [ 0 0 0.5 ] [ 0 0 0.32823 ] [ 0 0 0.67177 ] [ 0 0 0.11129 ] [ 0 0 0.88871 ] [ 0.5 0.5 0.61129 ] [ 0.5 0.5 0.38871 ] [ 0 0 0 ] [ 0.5 0 0.090259 ] [ 0 0.5 0.090259 ] [ 0.5 0 0.909741 ] [ 0 0.5 0.909741 ] [ 0 0 0.213461 ] [ 0 0 0.786539 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.590259 ] [ 0.5 0 0.590259 ] [ 0 0.5 0.409741 ] [ 0.5 0 0.409741 ] [ 0.5 0.5 0.713461 ] [ 0.5 0.5 0.286539 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "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" 5.00451196 "source-unit" "angstrom" } "c" { "source-value" 23.46553026 "source-unit" "angstrom" } }