{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0.573751 0.573751 0 ] [ 0.426249 0 0 ] [ 0 0.426249 0 ] [ 0 0 0 ] [ 0.255861 0.255861 0.5 ] [ 0 0.744139 0.5 ] [ 0.744139 0 0.5 ] [ 0.333333 0.666667 0.535267 ] [ 0.666667 0.333333 0.464733 ] [ 0.096366 0.221655 0.230122 ] [ 0.778345 0.874711 0.230122 ] [ 0.125289 0.903634 0.230122 ] [ 0.874711 0.778345 0.769878 ] [ 0.903634 0.125289 0.769878 ] [ 0.221655 0.096366 0.769878 ] [ 0.310327 0.476093 0.66991 ] [ 0.523907 0.834233 0.66991 ] [ 0.165767 0.689673 0.66991 ] [ 0.333333 0.666667 0.221173 ] [ 0.666667 0.333333 0.778827 ] [ 0.476093 0.310327 0.33009 ] [ 0.689673 0.165767 0.33009 ] [ 0.834233 0.523907 0.33009 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Ta" "Ga" "Ga" "Ga" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.41219387929 "source-unit" "angstrom" } "c" { "source-value" 5.12950258 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.295041900434783 "source-unit" "eV" } }