{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4cm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.680282 ] [ 0 0 0.180282 ] [ 0.5 0.5 0.180282 ] [ 0.5 0.5 0.680282 ] [ 0.829417 0.670583 0.484349 ] [ 0.670583 0.170583 0.484349 ] [ 0.329417 0.829417 0.484349 ] [ 0.170583 0.329417 0.484349 ] [ 0.329417 0.170583 0.984349 ] [ 0.170583 0.670583 0.984349 ] [ 0.829417 0.329417 0.984349 ] [ 0.670583 0.829417 0.984349 ] [ 0.896127 0.192425 0.663735 ] [ 0.807575 0.103873 0.163735 ] [ 0.103873 0.807575 0.663735 ] [ 0.192425 0.103873 0.663735 ] [ 0.103873 0.192425 0.163735 ] [ 0.192425 0.896127 0.163735 ] [ 0.807575 0.896127 0.663735 ] [ 0.896127 0.807575 0.163735 ] [ 0.396127 0.692425 0.163735 ] [ 0.307575 0.603873 0.663735 ] [ 0.603873 0.307575 0.163735 ] [ 0.692425 0.603873 0.163735 ] [ 0.603873 0.692425 0.663735 ] [ 0.692425 0.396127 0.663735 ] [ 0.307575 0.396127 0.163735 ] [ 0.396127 0.307575 0.663735 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 8.88926691748 "source-unit" "angstrom" } "c" { "source-value" 5.62728464811 "source-unit" "angstrom" } }