{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.969577 0.30291 0.416667 ] [ 0.636243 0.636243 0.75 ] [ 0.30291 0.969577 0.083333 ] [ 0.666667 0.969577 0.583333 ] [ 0.333333 0.30291 0.916667 ] [ 0 0.636243 0.25 ] [ 0.333333 0.030423 0.416667 ] [ 1 0.363757 0.75 ] [ 0.666667 0.69709 0.083333 ] [ 0.69709 0.666667 0.416667 ] [ 0.363757 0 0.75 ] [ 0.030423 0.333333 0.083333 ] [ 0.30291 0.333333 0.583333 ] [ 0.969577 0.666667 0.916667 ] [ 0.636243 0 0.25 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.030423 0.69709 0.583333 ] [ 0.69709 0.030423 0.916667 ] [ 0.363757 0.363757 0.25 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.844079 ] [ 0.666667 0.333333 0.177413 ] [ 0.333333 0.666667 0.510746 ] [ 0 0 0.344079 ] [ 0.666667 0.333333 0.677413 ] [ 0.333333 0.666667 0.010746 ] [ 0 0 0.655921 ] [ 0.666667 0.333333 0.989254 ] [ 0.333333 0.666667 0.322587 ] [ 0 0 0.155921 ] [ 0.666667 0.333333 0.489254 ] [ 0.333333 0.666667 0.822587 ] [ 0.641458 0.974792 0.416667 ] [ 0.308125 0.308125 0.75 ] [ 0.974792 0.641458 0.083333 ] [ 0.666667 0.641458 0.583333 ] [ 0.333333 0.974792 0.916667 ] [ 0 0.308125 0.25 ] [ 0.358542 0.025208 0.583333 ] [ 0.025208 0.358542 0.916667 ] [ 0.691875 0.691875 0.25 ] [ 0.025208 0.666667 0.416667 ] [ 0.691875 0 0.75 ] [ 0.358542 0.333333 0.083333 ] [ 0.974792 0.333333 0.583333 ] [ 0.641458 0.666667 0.916667 ] [ 0.308125 0 0.25 ] [ 0.333333 0.358542 0.416667 ] [ 0 0.691875 0.75 ] [ 0.666667 0.025208 0.083333 ] [ 0.850457 0.508418 0.418498 ] [ 0.517124 0.841751 0.751831 ] [ 0.18379 0.175085 0.085164 ] [ 0.491582 0.342039 0.418498 ] [ 0.158249 0.675372 0.751831 ] [ 0.824915 0.008706 0.085164 ] [ 0.872625 0.319754 0.523512 ] [ 0.539292 0.653087 0.856845 ] [ 0.205958 0.98642 0.190178 ] [ 0.175085 0.18379 0.414836 ] [ 0.841751 0.517124 0.748169 ] [ 0.508418 0.850457 0.081502 ] [ 0.98642 0.205958 0.309822 ] [ 0.653087 0.539292 0.643155 ] [ 0.319754 0.872625 0.976488 ] [ 0.81621 0.991294 0.414836 ] [ 0.482876 0.324628 0.748169 ] [ 0.149543 0.657961 0.081502 ] [ 0.205958 0.219538 0.690178 ] [ 0.872625 0.552871 0.023512 ] [ 0.539292 0.886205 0.356845 ] [ 0.18379 0.008706 0.585164 ] [ 0.850457 0.342039 0.918498 ] [ 0.517124 0.675372 0.251831 ] [ 0.794042 0.780462 0.309822 ] [ 0.460708 0.113795 0.643155 ] [ 0.127375 0.447129 0.976488 ] [ 0.824915 0.81621 0.585164 ] [ 0.491582 0.149543 0.918498 ] [ 0.158249 0.482876 0.251831 ] [ 0.508418 0.657961 0.581502 ] [ 0.175085 0.991294 0.914836 ] [ 0.841751 0.324628 0.248169 ] [ 0.219538 0.01358 0.309822 ] [ 0.886205 0.346913 0.643155 ] [ 0.552871 0.680246 0.976488 ] [ 0.447129 0.127375 0.523512 ] [ 0.113795 0.460708 0.856845 ] [ 0.780462 0.794042 0.190178 ] [ 0.657961 0.149543 0.418498 ] [ 0.324628 0.482876 0.751831 ] [ 0.991294 0.81621 0.085164 ] [ 0.552871 0.872625 0.476488 ] [ 0.219538 0.205958 0.809822 ] [ 0.886205 0.539292 0.143155 ] [ 0.319754 0.447129 0.476488 ] [ 0.98642 0.780462 0.809822 ] [ 0.653087 0.113795 0.143155 ] [ 0.01358 0.794042 0.690178 ] [ 0.680246 0.127375 0.023512 ] [ 0.346913 0.460708 0.356845 ] [ 0.991294 0.175085 0.585164 ] [ 0.657961 0.508418 0.918498 ] [ 0.324628 0.841751 0.251831 ] [ 0.149543 0.491582 0.581502 ] [ 0.81621 0.824915 0.914836 ] [ 0.482876 0.158249 0.248169 ] [ 0.008706 0.824915 0.414836 ] [ 0.675372 0.158249 0.748169 ] [ 0.342039 0.491582 0.081502 ] [ 0.342039 0.850457 0.581502 ] [ 0.008706 0.18379 0.914836 ] [ 0.675372 0.517124 0.248169 ] [ 0.127375 0.680246 0.476488 ] [ 0.794042 0.01358 0.809822 ] [ 0.460708 0.346913 0.143155 ] [ 0.780462 0.98642 0.690178 ] [ 0.447129 0.319754 0.023512 ] [ 0.113795 0.653087 0.356845 ] [ 0.680246 0.552871 0.523512 ] [ 0.346913 0.886205 0.856845 ] [ 0.01358 0.219538 0.190178 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.30769227978 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }