{ "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/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.84385 ] [ 0 0 0.09441 ] [ 0 0 0.90559 ] [ 0.666667 0.333333 0.15615 ] [ 0 0 0.59441 ] [ 0.666667 0.333333 0.34385 ] [ 0 0 0.40559 ] [ 0.333333 0.666667 0.65615 ] [ 0 0.5 0.5 ] [ 0.836741 0.163259 0.75 ] [ 0.666667 0.333333 0.623926 ] [ 0.163259 0.326517 0.25 ] [ 0.326517 0.163259 0.75 ] [ 0.836741 0.673483 0.75 ] [ 0.5 0.5 0 ] [ 0.673483 0.836741 0.25 ] [ 0.5 0.5 0.5 ] [ 0.163259 0.836741 0.25 ] [ 0.333333 0.666667 0.376074 ] [ 0 0.5 0 ] [ 0.666667 0.333333 0.876074 ] [ 0.5 0 0.5 ] [ 0.333333 0.666667 0.123926 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 4.86906160967 "source-unit" "angstrom" } "c" { "source-value" 15.75987579 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 9.1649712875 "source-unit" "eV" } }