{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.313215 ] [ 0.666667 0.333333 0.813215 ] [ 0.666667 0.333333 0.686785 ] [ 0.333333 0.666667 0.186785 ] [ 0.666667 0.333333 0.411238 ] [ 0.333333 0.666667 0.911238 ] [ 0.333333 0.666667 0.588762 ] [ 0.666667 0.333333 0.088762 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0 0.373574 ] [ 0 0 0.873574 ] [ 0 0 0.626426 ] [ 0 0 0.126426 ] [ 0.666667 0.333333 0.295758 ] [ 0.333333 0.666667 0.795758 ] [ 0.333333 0.666667 0.704242 ] [ 0.666667 0.333333 0.204242 ] [ 0.333333 0.666667 0.447409 ] [ 0.666667 0.333333 0.947409 ] [ 0.666667 0.333333 0.552591 ] [ 0.333333 0.666667 0.052591 ] [ 0.481484 0.962968 0.75 ] [ 0.518516 0.481484 0.25 ] [ 0.962968 0.481484 0.25 ] [ 0.037032 0.518516 0.75 ] [ 0.481484 0.518516 0.75 ] [ 0.518516 0.037032 0.25 ] [ 0.356428 0.178214 0.329042 ] [ 0.821786 0.178214 0.329042 ] [ 0.821786 0.643572 0.329042 ] [ 0.178214 0.356428 0.829042 ] [ 0.643572 0.821786 0.670958 ] [ 0.643572 0.821786 0.829042 ] [ 0.178214 0.821786 0.829042 ] [ 0.821786 0.643572 0.170958 ] [ 0.821786 0.178214 0.170958 ] [ 0.178214 0.821786 0.670958 ] [ 0.178214 0.356428 0.670958 ] [ 0.356428 0.178214 0.170958 ] [ 0.660183 0.830091 0.425111 ] [ 0.169909 0.830091 0.425111 ] [ 0.169909 0.339817 0.425111 ] [ 0.830091 0.660183 0.925111 ] [ 0.339817 0.169909 0.574889 ] [ 0.339817 0.169909 0.925111 ] [ 0.333333 0.666667 0.994232 ] [ 0.666667 0.333333 0.494232 ] [ 0.666667 0.333333 0.005768 ] [ 0.333333 0.666667 0.505768 ] [ 0.660183 0.830091 0.074889 ] [ 0.830091 0.660183 0.574889 ] [ 0.830091 0.169909 0.574889 ] [ 0.169909 0.830091 0.074889 ] [ 0.169909 0.339817 0.074889 ] [ 0.830091 0.169909 0.925111 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 6.06662649815 "source-unit" "angstrom" } "c" { "source-value" 30.48331728 "source-unit" "angstrom" } }