{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-62m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.707686 0.707686 0.5 ] [ 0.292314 0 0.5 ] [ 0 0.292314 0.5 ] [ 0.338865 0.338865 0 ] [ 0.661135 0 0 ] [ 0 0.661135 0 ] [ 0.172444 0.172444 0.5 ] [ 0.827556 0 0.5 ] [ 0 0.827556 0.5 ] [ 0.474664 0.474664 0.5 ] [ 0.525336 0 0.5 ] [ 0 0.525336 0.5 ] [ 0.443435 0.198879 0 ] [ 0.801121 0.244555 0 ] [ 0.755445 0.556565 0 ] [ 0.198879 0.443435 0 ] [ 0.244555 0.801121 0 ] [ 0.556565 0.755445 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.80347074 "source-unit" "angstrom" } "c" { "source-value" 3.92899462 "source-unit" "angstrom" } }