{ "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 0.141709 ] [ 0.5 0.5 0.858291 ] [ 0 0 0.641709 ] [ 0 0 0.358291 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.836759 ] [ 0 0 0.163241 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.336759 ] [ 0.5 0.5 0.663241 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.01089135675 "source-unit" "angstrom" } "c" { "source-value" 15.8899082788 "source-unit" "angstrom" } }