{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "P-43n" } "basis-atom-coordinates" { "source-value" [ [ 0.144414 0.144414 0.144414 ] [ 0.355586 0.644414 0.355586 ] [ 0.644414 0.355586 0.355586 ] [ 0.355586 0.355586 0.644414 ] [ 0.144414 0.855586 0.855586 ] [ 0.855586 0.855586 0.144414 ] [ 0.855586 0.144414 0.855586 ] [ 0.644414 0.644414 0.644414 ] [ 0.904501 0.868354 0.644346 ] [ 0.904501 0.131646 0.355654 ] [ 0.868354 0.644346 0.904501 ] [ 0.131646 0.644346 0.095499 ] [ 0.644346 0.904501 0.868354 ] [ 0.355654 0.095499 0.868354 ] [ 0.595499 0.855654 0.368354 ] [ 0.595499 0.144346 0.631646 ] [ 0.404501 0.855654 0.631646 ] [ 0.144346 0.631646 0.595499 ] [ 0.631646 0.404501 0.855654 ] [ 0.631646 0.595499 0.144346 ] [ 0.855654 0.368354 0.595499 ] [ 0.368354 0.595499 0.855654 ] [ 0.855654 0.631646 0.404501 ] [ 0.144346 0.368354 0.404501 ] [ 0.368354 0.404501 0.144346 ] [ 0.355654 0.904501 0.131646 ] [ 0.644346 0.095499 0.131646 ] [ 0.868354 0.355654 0.095499 ] [ 0.131646 0.355654 0.904501 ] [ 0.095499 0.131646 0.644346 ] [ 0.095499 0.868354 0.355654 ] [ 0.404501 0.144346 0.368354 ] [ 0 0 0 ] [ 0.75 0 0.5 ] [ 0.5 0.75 0 ] [ 0.5 0.25 0 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.25 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.602807 0.847999 0.111903 ] [ 0.652001 0.102807 0.388097 ] [ 0.897193 0.611903 0.652001 ] [ 0.102807 0.611903 0.347999 ] [ 0.611903 0.652001 0.897193 ] [ 0.388097 0.347999 0.897193 ] [ 0.847999 0.888097 0.397193 ] [ 0.847999 0.111903 0.602807 ] [ 0.152001 0.888097 0.602807 ] [ 0.396087 0.396087 0.396087 ] [ 0.602807 0.152001 0.888097 ] [ 0.652001 0.897193 0.611903 ] [ 0.888097 0.397193 0.847999 ] [ 0.397193 0.847999 0.888097 ] [ 0.888097 0.602807 0.152001 ] [ 0.111903 0.397193 0.152001 ] [ 0.397193 0.152001 0.111903 ] [ 0.388097 0.652001 0.102807 ] [ 0.611903 0.347999 0.102807 ] [ 0.897193 0.388097 0.347999 ] [ 0.102807 0.388097 0.652001 ] [ 0.347999 0.102807 0.611903 ] [ 0.347999 0.897193 0.388097 ] [ 0.152001 0.111903 0.397193 ] [ 0.103913 0.896087 0.103913 ] [ 0.103913 0.103913 0.896087 ] [ 0.896087 0.103913 0.103913 ] [ 0.603913 0.603913 0.396087 ] [ 0.396087 0.603913 0.603913 ] [ 0.603913 0.396087 0.603913 ] [ 0.896087 0.896087 0.896087 ] [ 0.111903 0.602807 0.847999 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "a" { "source-value" 13.48884375 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.526331701388889 "source-unit" "eV" } }