{ "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" [ [ 0.666667 0.333333 0.092096 ] [ 0.333333 0.666667 0.319642 ] [ 0.333333 0.666667 0.180358 ] [ 0.666667 0.333333 0.680358 ] [ 0.333333 0.666667 0.907904 ] [ 0.666667 0.333333 0.407904 ] [ 0.333333 0.666667 0.592096 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.819642 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0 0.124066 ] [ 0 0 0.875934 ] [ 0 0 0.375934 ] [ 0 0 0.624066 ] [ 0.666667 0.333333 0.551979 ] [ 0.333333 0.666667 0.448021 ] [ 0.333333 0.666667 0.051979 ] [ 0.666667 0.333333 0.948021 ] [ 0.666667 0.333333 0.203814 ] [ 0.333333 0.666667 0.796186 ] [ 0.666667 0.333333 0.296186 ] [ 0.333333 0.666667 0.703814 ] [ 0.353418 0.176709 0.170222 ] [ 0.486223 0.972445 0.75 ] [ 0.353418 0.176709 0.329778 ] [ 0.823291 0.176709 0.329778 ] [ 0.175388 0.350776 0.072829 ] [ 0.646582 0.823291 0.670222 ] [ 0.333333 0.666667 0.995372 ] [ 0.176709 0.823291 0.670222 ] [ 0.175388 0.824612 0.072829 ] [ 0.176709 0.353418 0.670222 ] [ 0.823291 0.646582 0.170222 ] [ 0.350776 0.175388 0.572829 ] [ 0.824612 0.649224 0.927171 ] [ 0.513777 0.486223 0.25 ] [ 0.666667 0.333333 0.495372 ] [ 0.176709 0.353418 0.829778 ] [ 0.824612 0.649224 0.572829 ] [ 0.513777 0.027555 0.25 ] [ 0.666667 0.333333 0.004628 ] [ 0.350776 0.175388 0.927171 ] [ 0.649224 0.824612 0.072829 ] [ 0.333333 0.666667 0.504628 ] [ 0.176709 0.823291 0.829778 ] [ 0.972445 0.486223 0.25 ] [ 0.175388 0.350776 0.427171 ] [ 0.646582 0.823291 0.829778 ] [ 0.824612 0.175388 0.572829 ] [ 0.824612 0.175388 0.927171 ] [ 0.649224 0.824612 0.427171 ] [ 0.175388 0.824612 0.427171 ] [ 0.823291 0.646582 0.329778 ] [ 0.486223 0.513777 0.75 ] [ 0.027555 0.513777 0.75 ] [ 0.823291 0.176709 0.170222 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Cr" "Cr" "Cr" "Cr" "Ru" "Ru" "Ru" "Ru" "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" 5.92461677678 "source-unit" "angstrom" } "c" { "source-value" 30.19064554 "source-unit" "angstrom" } }