{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.082384 0.363607 0.25 ] [ 0.363607 0.281223 0.75 ] [ 0.718777 0.082384 0.75 ] [ 0.281223 0.917616 0.25 ] [ 0.636393 0.718777 0.25 ] [ 0.917616 0.636393 0.75 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.682954 0.129511 0.25 ] [ 0.129511 0.446558 0.75 ] [ 0.553442 0.682954 0.75 ] [ 0.446558 0.317046 0.25 ] [ 0.870489 0.553442 0.25 ] [ 0.317046 0.870489 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.17604982 "source-unit" "angstrom" } "c" { "source-value" 5.62874081 "source-unit" "angstrom" } }