{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.344493 0.344493 0.344493 ] [ 0.344493 0.155507 0.844493 ] [ 0.155507 0.844493 0.344493 ] [ 0.844493 0.344493 0.155507 ] [ 0.655507 0.655507 0.655507 ] [ 0.155507 0.655507 0.844493 ] [ 0.844493 0.155507 0.655507 ] [ 0.655507 0.844493 0.155507 ] [ 0.779076 0.28507 0.030662 ] [ 0.21493 0.969338 0.279076 ] [ 0.220924 0.78507 0.469338 ] [ 0.279076 0.21493 0.969338 ] [ 0.279076 0.28507 0.469338 ] [ 0.469338 0.279076 0.28507 ] [ 0.28507 0.469338 0.279076 ] [ 0.21493 0.530662 0.779076 ] [ 0.969338 0.220924 0.71493 ] [ 0.71493 0.969338 0.220924 ] [ 0.030662 0.720924 0.78507 ] [ 0.530662 0.779076 0.21493 ] [ 0.78507 0.030662 0.720924 ] [ 0.779076 0.21493 0.530662 ] [ 0.720924 0.78507 0.030662 ] [ 0.220924 0.71493 0.969338 ] [ 0.720924 0.71493 0.530662 ] [ 0.530662 0.720924 0.71493 ] [ 0.71493 0.530662 0.720924 ] [ 0.78507 0.469338 0.220924 ] [ 0.030662 0.779076 0.28507 ] [ 0.28507 0.030662 0.779076 ] [ 0.969338 0.279076 0.21493 ] [ 0.469338 0.220924 0.78507 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "N" "N" "N" "N" "N" "N" "N" "N" "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" 8.29526906 "source-unit" "angstrom" } }