{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0.75795 0.751739 0.25 ] [ 0.99379 0.24205 0.25 ] [ 0.751739 0.99379 0.75 ] [ 0.00621 0.75795 0.75 ] [ 0.24205 0.248261 0.75 ] [ 0.248261 0.00621 0.25 ] [ 0.333333 0.666667 0.500106 ] [ 0.666667 0.333333 0.000106 ] [ 0.666667 0.333333 0.499894 ] [ 0.333333 0.666667 0.999894 ] [ 0.60104 0.970937 0.25 ] [ 0.029063 0.630102 0.25 ] [ 0.630102 0.60104 0.75 ] [ 0.39896 0.029063 0.75 ] [ 0.970937 0.369898 0.75 ] [ 0.369898 0.39896 0.25 ] [ 0.521798 0.689852 0.75 ] [ 0.596835 0.128696 0.75 ] [ 0.253044 0.343258 0.434213 ] [ 0.909786 0.253044 0.934213 ] [ 0.343258 0.090214 0.934213 ] [ 0.656742 0.909786 0.434213 ] [ 0.090214 0.746956 0.434213 ] [ 0.746956 0.656742 0.934213 ] [ 0.746956 0.656742 0.565787 ] [ 0.090214 0.746956 0.065787 ] [ 0.656742 0.909786 0.065787 ] [ 0.343258 0.090214 0.565787 ] [ 0.871304 0.468138 0.75 ] [ 0.253044 0.343258 0.065787 ] [ 0.531862 0.403165 0.75 ] [ 0.128696 0.531862 0.25 ] [ 0.478202 0.310148 0.25 ] [ 0.168054 0.478202 0.75 ] [ 0.310148 0.831946 0.75 ] [ 0.689852 0.168054 0.25 ] [ 0.831946 0.521798 0.25 ] [ 0.909786 0.253044 0.565787 ] [ 0.468138 0.596835 0.25 ] [ 0.403165 0.871304 0.25 ] [ 0 0 0.25 ] [ 0 0 0.75 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "a" { "source-value" 10.103189404 "source-unit" "angstrom" } "c" { "source-value" 7.51255042 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.7786382680952375 "source-unit" "eV" } }