{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.767242 0.504737 0.232854 ] [ 0.767242 0.995263 0.232854 ] [ 0.232758 0.495263 0.767146 ] [ 0.232758 0.004737 0.767146 ] [ 0.214409 0.25 0.347333 ] [ 0.785591 0.75 0.652667 ] [ 0.290463 0.75 0.426927 ] [ 0.709537 0.25 0.573073 ] [ 0.280541 0.25 0.077732 ] [ 0.719459 0.75 0.922268 ] [ 0.712581 0.75 0.060073 ] [ 0.063017 0.25 0.141981 ] [ 0.47667 0.25 0.166928 ] [ 0.208667 0.950013 0.317702 ] [ 0.208667 0.549987 0.317702 ] [ 0.845739 0.25 0.405942 ] [ 0.620877 0.75 0.456333 ] [ 0.379123 0.25 0.543667 ] [ 0.154261 0.75 0.594058 ] [ 0.791333 0.450013 0.682298 ] [ 0.791333 0.049987 0.682298 ] [ 0.52333 0.75 0.833072 ] [ 0.936983 0.75 0.858019 ] [ 0.287419 0.25 0.939927 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ni" "Ni" "As" "As" "C" "C" "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" 5.28103077 "source-unit" "angstrom" } "b" { "source-value" 6.71199494 "source-unit" "angstrom" } "c" { "source-value" 9.11720063 "source-unit" "angstrom" } "beta" { "source-value" 92.42513975 "source-unit" "degree" } }