{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.25 ] [ 0 0 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0.325001 0.160567 ] [ 0.825001 0 0.339433 ] [ 0.674999 0.5 0.839433 ] [ 0 0.174999 0.660567 ] [ 0.5 0.825001 0.589433 ] [ 0.674999 0 0.910567 ] [ 0.825001 0.5 0.410567 ] [ 0 0.674999 0.089433 ] [ 0 0.825001 0.660567 ] [ 0.325001 0.5 0.839433 ] [ 0.174999 0 0.339433 ] [ 0.5 0.674999 0.160567 ] [ 0 0.325001 0.089433 ] [ 0.174999 0.5 0.410567 ] [ 0.325001 0 0.910567 ] [ 0.5 0.174999 0.589433 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "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" 7.29550214 "source-unit" "angstrom" } "c" { "source-value" 6.45995302 "source-unit" "angstrom" } }