{ "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 0 0.5 ] [ 0.5 0.5 0.807648 ] [ 0.5 0.5 0.192352 ] [ 0 0 0.11417 ] [ 0 0 0.88583 ] [ 0 0 0.307648 ] [ 0 0 0.692352 ] [ 0.5 0.5 0.61417 ] [ 0.5 0.5 0.38583 ] [ 0 0 0.776989 ] [ 0.5 0.5 0.922949 ] [ 0 0 0.223011 ] [ 0.5 0.5 0.077051 ] [ 0 0 0 ] [ 0.5 0.5 0.276989 ] [ 0 0 0.422949 ] [ 0.5 0.5 0.723011 ] [ 0 0 0.577051 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.151036 ] [ 0.5 0 0.151036 ] [ 0 0.5 0.848964 ] [ 0.5 0 0.848964 ] [ 0.5 0 0.651036 ] [ 0 0.5 0.651036 ] [ 0.5 0 0.348964 ] [ 0 0.5 0.348964 ] ] } "species" { "source-value" [ "Lu" "Lu" "U" "U" "U" "U" "U" "U" "U" "U" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.79035797343 "source-unit" "angstrom" } "c" { "source-value" 34.5416865676 "source-unit" "angstrom" } }