{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3" } "basis-atom-coordinates" { "source-value" [ [ 0.249482 0.998206 0.250898 ] [ 0.001794 0.251276 0.250898 ] [ 0.333333 0.666667 0.001582 ] [ 0.333333 0.666667 0.499056 ] [ 0.251276 0.249482 0.750898 ] [ 0.748724 0.750518 0.250898 ] [ 0.666667 0.333333 0.501582 ] [ 0.666667 0.333333 0.999056 ] [ 0.998206 0.748724 0.750898 ] [ 0.750518 0.001794 0.750898 ] [ 0.030329 0.398738 0.752042 ] [ 0.368409 0.969671 0.752042 ] [ 0.398738 0.368409 0.252042 ] [ 0.601262 0.631591 0.752042 ] [ 0.631591 0.030329 0.252042 ] [ 0.969671 0.601262 0.252042 ] [ 0 0 0.429153 ] [ 0 0 0.929153 ] [ 0.259542 0.911624 0.934717 ] [ 0.255014 0.917211 0.573052 ] [ 0.155277 0.670015 0.253402 ] [ 0.123657 0.587793 0.746749 ] [ 0.082789 0.337802 0.573052 ] [ 0.088376 0.347918 0.934717 ] [ 0.464136 0.876343 0.746749 ] [ 0.329985 0.485261 0.253402 ] [ 0.514739 0.844723 0.253402 ] [ 0.412207 0.535864 0.746749 ] [ 0.347918 0.259542 0.434717 ] [ 0.337802 0.255014 0.073052 ] [ 0.652082 0.740458 0.934717 ] [ 0.662198 0.744986 0.573052 ] [ 0.587793 0.464136 0.246749 ] [ 0.485261 0.155277 0.753402 ] [ 0.670015 0.514739 0.753402 ] [ 0.535864 0.123657 0.246749 ] [ 0.917211 0.662198 0.073052 ] [ 0.911624 0.652082 0.434717 ] [ 0.876343 0.412207 0.246749 ] [ 0.844723 0.329985 0.753402 ] [ 0.740458 0.088376 0.434717 ] [ 0.744986 0.082789 0.073052 ] [ 0 0 0.28793 ] [ 0 0 0.78793 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "H" "H" "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" 9.54534443397 "source-unit" "angstrom" } "c" { "source-value" 6.91906999 "source-unit" "angstrom" } }