{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mnc" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.791311 0.250598 0 ] [ 0.5 0.5 0.269829 ] [ 0 0 0.769829 ] [ 0.208689 0.749402 0 ] [ 0.708689 0.750598 0.5 ] [ 0.291311 0.249402 0.5 ] [ 0 0 0.230171 ] [ 0.5 0.5 0.730171 ] [ 0.249402 0.708689 0.5 ] [ 0.750598 0.291311 0.5 ] [ 0.749402 0.791311 0 ] [ 0.250598 0.208689 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Ir" "Ir" "O" "O" "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" 6.08855768 "source-unit" "angstrom" } "c" { "source-value" 8.65586507 "source-unit" "angstrom" } }