{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.142956 ] [ 0.666667 0.333333 0.476289 ] [ 0.333333 0.666667 0.809622 ] [ 0 0 0.857044 ] [ 0.666667 0.333333 0.190378 ] [ 0.333333 0.666667 0.523711 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.168822 0.831178 0.410695 ] [ 0.835489 0.164511 0.744029 ] [ 0.502156 0.497844 0.077362 ] [ 0.168822 0.337645 0.410695 ] [ 0.835489 0.670978 0.744029 ] [ 0.502156 0.004311 0.077362 ] [ 0.662355 0.831178 0.410695 ] [ 0.329022 0.164511 0.744029 ] [ 0.995689 0.497844 0.077362 ] [ 0.337645 0.168822 0.589305 ] [ 0.004311 0.502156 0.922638 ] [ 0.670978 0.835489 0.255971 ] [ 0.831178 0.168822 0.589305 ] [ 0.497844 0.502156 0.922638 ] [ 0.164511 0.835489 0.255971 ] [ 0.831178 0.662355 0.589305 ] [ 0.497844 0.995689 0.922638 ] [ 0.164511 0.329022 0.255971 ] [ 0 0 0.335014 ] [ 0.666667 0.333333 0.668348 ] [ 0.333333 0.666667 0.001681 ] [ 0 0 0.664986 ] [ 0.666667 0.333333 0.998319 ] [ 0.333333 0.666667 0.331652 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.57933550645 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }