{ "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 0.165704 ] [ 0.5 0.5 0.834296 ] [ 0 0 0.665704 ] [ 0 0 0.334296 ] [ 0 0 0.077364 ] [ 0 0 0.922636 ] [ 0.5 0.5 0.577364 ] [ 0.5 0.5 0.422636 ] [ 0 0 0.796704 ] [ 0 0 0.203296 ] [ 0.5 0.5 0.296704 ] [ 0.5 0.5 0.703296 ] [ 0.5 0 0.096042 ] [ 0.5 0 0.903958 ] [ 0 0 0 ] [ 0 0.5 0.903958 ] [ 0 0.5 0.096042 ] [ 0 0.5 0.596042 ] [ 0 0.5 0.403958 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.403958 ] [ 0.5 0 0.596042 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "O" "O" "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" 3.88886063144 "source-unit" "angstrom" } "c" { "source-value" 23.4147451404 "source-unit" "angstrom" } }