{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.765956 ] [ 0 0 0.723299 ] [ 0 0 0.223299 ] [ 0.333333 0.666667 0.265956 ] [ 0.666667 0.333333 0.265956 ] [ 0.666667 0.333333 0.765956 ] [ 0.33444 0 0.497464 ] [ 0.66556 0 0.997464 ] [ 0.66556 0.66556 0.497464 ] [ 0.33444 0.33444 0.997464 ] [ 0 0.66556 0.997464 ] [ 0 0.33444 0.497464 ] [ 0.303511 0 0.326043 ] [ 0.365805 0 0.664815 ] [ 0.634195 0 0.164815 ] [ 0.696489 0 0.826043 ] [ 0.333333 0.666667 0.970136 ] [ 0 0 0.527494 ] [ 0 0 0.027494 ] [ 0.333333 0.666667 0.470136 ] [ 0.696489 0.696489 0.326043 ] [ 0.634195 0.634195 0.664815 ] [ 0 0.696489 0.826043 ] [ 0.365805 0.365805 0.164815 ] [ 0.303511 0.303511 0.826043 ] [ 0 0.634195 0.164815 ] [ 0.666667 0.333333 0.470136 ] [ 0.666667 0.333333 0.970136 ] [ 0 0.365805 0.664815 ] [ 0 0.303511 0.326043 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.84661224 "source-unit" "angstrom" } "c" { "source-value" 11.5836363 "source-unit" "angstrom" } }