{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.53473 0.411371 ] [ 0 0.46527 0.588629 ] [ 0 0.03473 0.088629 ] [ 0 0.96527 0.911371 ] [ 0 0.270801 0.755167 ] [ 0 0.729199 0.244833 ] [ 0 0.770801 0.744833 ] [ 0 0.229199 0.255167 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.817656 0.620819 ] [ 0.5 0.182344 0.379181 ] [ 0.5 0.317656 0.879181 ] [ 0.5 0.682344 0.120819 ] [ 0 0.036668 0.636215 ] [ 0 0.963332 0.363785 ] [ 0 0.536668 0.863785 ] [ 0 0.463332 0.136215 ] [ 0.5 0.989339 0.188335 ] [ 0.5 0.010661 0.811665 ] [ 0.5 0.489339 0.311665 ] [ 0.5 0.510661 0.688335 ] [ 0.5 0.793289 0.002526 ] [ 0.5 0.206711 0.997474 ] [ 0.5 0.293289 0.497474 ] [ 0.5 0.706711 0.502526 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.58792201 "source-unit" "angstrom" } "b" { "source-value" 7.58767341 "source-unit" "angstrom" } "c" { "source-value" 23.58029317 "source-unit" "angstrom" } }