{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.443874 ] [ 0.333333 0.666667 0.778253 ] [ 0 0 0 ] [ 0.666667 0.333333 0.221747 ] [ 0.666667 0.333333 0.556126 ] [ 0.333333 0.666667 0.103942 ] [ 0 0 0.314874 ] [ 0 0 0.685126 ] [ 0.666667 0.333333 0.896058 ] [ 0.168386 0.831614 0.610512 ] [ 0 0.5 0 ] [ 0.164776 0.835224 0.191349 ] [ 0.164776 0.329552 0.191349 ] [ 0.168386 0.336772 0.610512 ] [ 0.336772 0.168386 0.389488 ] [ 0.670448 0.835224 0.191349 ] [ 0.5 0.5 0 ] [ 0.329552 0.164776 0.808651 ] [ 0.663228 0.831614 0.610512 ] [ 0.5 0 0 ] [ 0.835224 0.670448 0.808651 ] [ 0.831614 0.663228 0.389488 ] [ 0.835224 0.164776 0.808651 ] [ 0.831614 0.168386 0.389488 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Ta" "Ta" "Ta" "Ta" "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" 5.71537515 "source-unit" "angstrom" } "c" { "source-value" 11.71317517 "source-unit" "angstrom" } }