{ "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 0 0.920462 ] [ 0 0 0.079538 ] [ 0.5 0.5 0.420462 ] [ 0.5 0.5 0.579538 ] [ 0 0 0.200013 ] [ 0 0 0.799987 ] [ 0.5 0.5 0.700013 ] [ 0.5 0.5 0.299987 ] [ 0 0.5 0.934817 ] [ 0.5 0.5 0.84507 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.934817 ] [ 0 0.5 0.065183 ] [ 0.5 0 0.065183 ] [ 0.5 0.5 0.15493 ] [ 0 0 0 ] [ 0.5 0 0.434817 ] [ 0 0 0.34507 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.434817 ] [ 0.5 0 0.565183 ] [ 0 0.5 0.565183 ] [ 0 0 0.65493 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ta" "Ta" "Ta" "Ta" "Bi" "Bi" "Bi" "Bi" "O" "O" "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" 3.78606551697 "source-unit" "angstrom" } "c" { "source-value" 26.4012269542 "source-unit" "angstrom" } }