{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.637709 0 0.778653 ] [ 0.362291 0 0.221347 ] [ 0.137709 0.5 0.778653 ] [ 0.862291 0.5 0.221347 ] [ 0.313331 0 0.400823 ] [ 0.686669 0 0.599177 ] [ 0.037618 0.264732 0.809942 ] [ 0.037618 0.735268 0.809942 ] [ 0.7735 0 0.911847 ] [ 0.962382 0.735268 0.190058 ] [ 0.2265 0 0.088153 ] [ 0.962382 0.264732 0.190058 ] [ 0.813331 0.5 0.400823 ] [ 0.186669 0.5 0.599177 ] [ 0.537618 0.764732 0.809942 ] [ 0.537618 0.235268 0.809942 ] [ 0.2735 0.5 0.911847 ] [ 0.462382 0.235268 0.190058 ] [ 0.7265 0.5 0.088153 ] [ 0.462382 0.764732 0.190058 ] ] } "species" { "source-value" [ "Ba" "Ba" "Zr" "Zr" "P" "P" "P" "P" "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" 8.69771928694 "source-unit" "angstrom" } "b" { "source-value" 5.38395271335 "source-unit" "angstrom" } "c" { "source-value" 8.0165063872 "source-unit" "angstrom" } "beta" { "source-value" 93.2571252552 "source-unit" "degree" } }