{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.895005 0.318169 0.5 ] [ 0.681831 0.895005 0.5 ] [ 0.318169 0.104995 0.5 ] [ 0.104995 0.681831 0.5 ] [ 0.395005 0.818169 0 ] [ 0.181831 0.395005 0 ] [ 0.818169 0.604995 0 ] [ 0.604995 0.181831 0 ] [ 0 0 0.187918 ] [ 0 0 0.812082 ] [ 0.5 0.5 0.687918 ] [ 0.5 0.5 0.312082 ] [ 0.812055 0.09551 0.258507 ] [ 0.90449 0.812055 0.258507 ] [ 0.09551 0.187945 0.258507 ] [ 0.187945 0.90449 0.258507 ] [ 0.187945 0.90449 0.741493 ] [ 0.09551 0.187945 0.741493 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.812055 0.09551 0.741493 ] [ 0.90449 0.812055 0.741493 ] [ 0.312055 0.59551 0.758507 ] [ 0.40449 0.312055 0.758507 ] [ 0.59551 0.687945 0.758507 ] [ 0.687945 0.40449 0.758507 ] [ 0.687945 0.40449 0.241493 ] [ 0.59551 0.687945 0.241493 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.312055 0.59551 0.241493 ] [ 0.40449 0.312055 0.241493 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "Re" "Re" "Re" "Re" "O" "O" "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" 8.99052265037 "source-unit" "angstrom" } "c" { "source-value" 6.05915564139 "source-unit" "angstrom" } }