{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.806051 0.494703 ] [ 0 0.193949 0.505297 ] [ 0 0.193949 0.994703 ] [ 0 0.806051 0.005297 ] [ 0.5 0.079616 0.998641 ] [ 0.5 0.920384 0.498641 ] [ 0.5 0.920384 0.001359 ] [ 0.5 0.079616 0.501359 ] [ 0.5 0.306051 0.494703 ] [ 0.5 0.693949 0.505297 ] [ 0.5 0.693949 0.994703 ] [ 0.5 0.306051 0.005297 ] [ 0 0.579616 0.998641 ] [ 0 0.420384 0.498641 ] [ 0 0.420384 0.001359 ] [ 0 0.579616 0.501359 ] [ 0.5 0.770854 0.75 ] [ 0 0.044454 0.75 ] [ 0 0.045548 0.25 ] [ 0 0.955546 0.25 ] [ 0 0.954452 0.75 ] [ 0.5 0.157746 0.25 ] [ 0.5 0.842254 0.75 ] [ 0.5 0.842793 0.25 ] [ 0.5 0.229146 0.25 ] [ 0.5 0.157207 0.75 ] [ 0 0.270854 0.75 ] [ 0.5 0.544454 0.75 ] [ 0.5 0.545548 0.25 ] [ 0.5 0.455546 0.25 ] [ 0.5 0.454452 0.75 ] [ 0 0.657746 0.25 ] [ 0 0.342254 0.75 ] [ 0 0.342793 0.25 ] [ 0 0.729146 0.25 ] [ 0 0.657207 0.75 ] [ 0.5 0.23438 0.75 ] [ 0.5 0.76562 0.25 ] [ 0 0 0.5 ] [ 0 0.878817 0.75 ] [ 0 0.121183 0.25 ] [ 0 0.119593 0.75 ] [ 0 0.880407 0.25 ] [ 0.5 0.999869 0.75 ] [ 0.5 0.000131 0.25 ] [ 0 0 0 ] [ 0 0.73438 0.75 ] [ 0 0.26562 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.378817 0.75 ] [ 0.5 0.621183 0.25 ] [ 0.5 0.619593 0.75 ] [ 0.5 0.380407 0.25 ] [ 0 0.499869 0.75 ] [ 0 0.500131 0.25 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" 4.1350656972 "source-unit" "angstrom" } "b" { "source-value" 31.1879153012 "source-unit" "angstrom" } "c" { "source-value" 8.26349477 "source-unit" "angstrom" } }