{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.020798 ] [ 0 0 0.520798 ] [ 0.125617 0.764719 0.751333 ] [ 0.360897 0.125617 0.251333 ] [ 0.235281 0.360897 0.751333 ] [ 0.639103 0.874383 0.751333 ] [ 0.764719 0.639103 0.251333 ] [ 0.874383 0.235281 0.251333 ] [ 0.666667 0.333333 0.663056 ] [ 0.333333 0.666667 0.163056 ] [ 0.090206 0.830456 0.272409 ] [ 0.74025 0.909794 0.272409 ] [ 0.830456 0.74025 0.772409 ] [ 0.909794 0.169544 0.772409 ] [ 0.52232 0.40945 0.515277 ] [ 0.169544 0.25975 0.272409 ] [ 0.333333 0.666667 0.53089 ] [ 0.666667 0.333333 0.03089 ] [ 0.40945 0.887131 0.015277 ] [ 0.112869 0.52232 0.015277 ] [ 0.47768 0.59055 0.015277 ] [ 0.59055 0.112869 0.515277 ] [ 0.887131 0.47768 0.515277 ] [ 0.25975 0.090206 0.772409 ] ] } "species" { "source-value" [ "Na" "Na" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Si" "Si" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 10.1914748212 "source-unit" "angstrom" } "c" { "source-value" 5.75021648 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.762152567083334 "source-unit" "eV" } }