{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0.632385 0 0.921586 ] [ 0.632385 0.632385 0.421586 ] [ 0 0.367615 0.421586 ] [ 0 0.632385 0.921586 ] [ 0.367615 0.367615 0.921586 ] [ 0.367615 0 0.421586 ] [ 0 0 0.327542 ] [ 0 0 0.827542 ] [ 0.333333 0.666667 0.205008 ] [ 0.666667 0.333333 0.705008 ] [ 0.333333 0.666667 0.705008 ] [ 0.666667 0.333333 0.205008 ] [ 0.292421 0 0.078075 ] [ 0.292421 0.292421 0.578075 ] [ 0 0.707579 0.578075 ] [ 0 0.292421 0.078075 ] [ 0.707579 0.707579 0.078075 ] [ 0.707579 0 0.578075 ] [ 0.670746 0 0.250153 ] [ 0.670746 0.670746 0.750153 ] [ 0 0.329254 0.750153 ] [ 0 0.670746 0.250153 ] [ 0.329254 0.329254 0.250153 ] [ 0.329254 0 0.750153 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Au" "Au" "Au" "Au" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.31576698146 "source-unit" "angstrom" } "c" { "source-value" 8.76155899 "source-unit" "angstrom" } }