{ "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" [ [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.858231 0.198912 ] [ 0.5 0.141769 0.801088 ] [ 0.5 0.358231 0.301088 ] [ 0.5 0.641769 0.698912 ] [ 0 0.110168 0.213508 ] [ 0 0.889832 0.786492 ] [ 0 0.610168 0.286492 ] [ 0 0.389832 0.713508 ] [ 0 0.393177 0.142528 ] [ 0 0.606823 0.857472 ] [ 0 0.893177 0.357472 ] [ 0 0.106823 0.642528 ] [ 0.5 0.12966 0.038778 ] [ 0.5 0.87034 0.961222 ] [ 0.5 0.62966 0.461222 ] [ 0.5 0.37034 0.538778 ] [ 0 0.695456 0.085668 ] [ 0 0.304544 0.914332 ] [ 0 0.195456 0.414332 ] [ 0 0.804544 0.585668 ] [ 0 0.953575 0.078125 ] [ 0 0.046425 0.921875 ] [ 0 0.453575 0.421875 ] [ 0 0.546425 0.578125 ] [ 0.5 0.569927 0.175497 ] [ 0.5 0.430073 0.824503 ] [ 0.5 0.069927 0.324503 ] [ 0.5 0.930073 0.675497 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.23945702 "source-unit" "angstrom" } "b" { "source-value" 10.96984472 "source-unit" "angstrom" } "c" { "source-value" 17.22676654 "source-unit" "angstrom" } }