{ "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" [ [ 0.675892 0.175892 0.857824 ] [ 0.824108 0.675892 0.857824 ] [ 0.824108 0.675892 0.142176 ] [ 0.675892 0.175892 0.142176 ] [ 0 0 0 ] [ 0.175892 0.324108 0.142176 ] [ 0.324108 0.824108 0.142176 ] [ 0.324108 0.824108 0.857824 ] [ 0.175892 0.324108 0.857824 ] [ 0.5 0.5 0 ] [ 0.175892 0.675892 0.357824 ] [ 0.324108 0.175892 0.357824 ] [ 0.324108 0.175892 0.642176 ] [ 0.175892 0.675892 0.642176 ] [ 0.5 0.5 0.5 ] [ 0.675892 0.824108 0.642176 ] [ 0.824108 0.324108 0.642176 ] [ 0.824108 0.324108 0.357824 ] [ 0.675892 0.824108 0.357824 ] [ 0 0 0.5 ] [ 0.619959 0.880041 0 ] [ 0.119959 0.619959 0 ] [ 0 0 0.75 ] [ 0.380041 0.119959 0 ] [ 0.880041 0.380041 0 ] [ 0.5 0.5 0.75 ] [ 0.119959 0.380041 0.5 ] [ 0.619959 0.119959 0.5 ] [ 0.5 0.5 0.25 ] [ 0.880041 0.619959 0.5 ] [ 0.380041 0.880041 0.5 ] [ 0 0 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.17448992207 "source-unit" "angstrom" } "c" { "source-value" 17.6647878394 "source-unit" "angstrom" } }