{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.940931 0.643114 0.537789 ] [ 0.607598 0.976448 0.871122 ] [ 0.274265 0.309781 0.204455 ] [ 0.356886 0.297817 0.537789 ] [ 0.023552 0.63115 0.871122 ] [ 0.690219 0.964484 0.204455 ] [ 0.297817 0.940931 0.462211 ] [ 0.964484 0.274265 0.795545 ] [ 0.63115 0.607598 0.128878 ] [ 0.059069 0.356886 0.462211 ] [ 0.725735 0.690219 0.795545 ] [ 0.392402 0.023552 0.128878 ] [ 0.643114 0.702183 0.462211 ] [ 0.309781 0.035516 0.795545 ] [ 0.976448 0.36885 0.128878 ] [ 0.702183 0.059069 0.537789 ] [ 0.36885 0.392402 0.871122 ] [ 0.035516 0.725735 0.204455 ] [ 0 0 0.337402 ] [ 0.666667 0.333333 0.670735 ] [ 0.333333 0.666667 0.004069 ] [ 0 0 0.662598 ] [ 0.666667 0.333333 0.995931 ] [ 0.333333 0.666667 0.329265 ] [ 0 0 0.934965 ] [ 0.666667 0.333333 0.268298 ] [ 0.333333 0.666667 0.601631 ] [ 0 0 0.065035 ] [ 0.666667 0.333333 0.398369 ] [ 0.333333 0.666667 0.731702 ] [ 0.63563 0.672101 0.580349 ] [ 0.302296 0.005434 0.913682 ] [ 0.968963 0.338768 0.247015 ] [ 0.036471 0.36437 0.580349 ] [ 0.703138 0.697704 0.913682 ] [ 0.369805 0.031037 0.247015 ] [ 0.36437 0.327899 0.419651 ] [ 0.031037 0.661232 0.752985 ] [ 0.697704 0.994566 0.086318 ] [ 0.672101 0.036471 0.419651 ] [ 0.338768 0.369805 0.752985 ] [ 0.005434 0.703138 0.086318 ] [ 0.963529 0.63563 0.419651 ] [ 0.630195 0.968963 0.752985 ] [ 0.296862 0.302296 0.086318 ] [ 0.327899 0.963529 0.580349 ] [ 0.994566 0.296862 0.913682 ] [ 0.661232 0.630195 0.247015 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.75288105569 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }