{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.66304 0.83696 0 ] [ 0.16304 0.66304 0 ] [ 0.83696 0.33696 0 ] [ 0.33696 0.16304 0 ] [ 0.16304 0.33696 0.5 ] [ 0.66304 0.16304 0.5 ] [ 0.33696 0.83696 0.5 ] [ 0.83696 0.66304 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.354568 0.854568 0.13544 ] [ 0.354568 0.854568 0.86456 ] [ 0.645432 0.145432 0.86456 ] [ 0.854568 0.645432 0.86456 ] [ 0.145432 0.354568 0.86456 ] [ 0.145432 0.354568 0.13544 ] [ 0.854568 0.645432 0.13544 ] [ 0.645432 0.145432 0.13544 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.854568 0.354568 0.63544 ] [ 0.854568 0.354568 0.36456 ] [ 0.145432 0.645432 0.36456 ] [ 0.354568 0.145432 0.36456 ] [ 0.645432 0.854568 0.36456 ] [ 0.645432 0.854568 0.63544 ] [ 0.354568 0.145432 0.63544 ] [ 0.145432 0.645432 0.63544 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Co" "Co" "Co" "Co" "S" "S" "S" "S" "S" "S" "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" 7.87763037247 "source-unit" "angstrom" } "c" { "source-value" 13.5085719388 "source-unit" "angstrom" } }