{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.067231 ] [ 0.666667 0.333333 0.567231 ] [ 0.333333 0.666667 0.432769 ] [ 0.666667 0.333333 0.932769 ] [ 0.333333 0.666667 0.82794 ] [ 0.666667 0.333333 0.32794 ] [ 0.666667 0.333333 0.17206 ] [ 0.333333 0.666667 0.67206 ] [ 0.822723 0.177277 0.405355 ] [ 0.822723 0.645446 0.405355 ] [ 0.354554 0.177277 0.405355 ] [ 0.645446 0.822723 0.905355 ] [ 0.177277 0.354554 0.594645 ] [ 0.177277 0.822723 0.905355 ] [ 0.177277 0.354554 0.905355 ] [ 0.822723 0.177277 0.094645 ] [ 0.354554 0.177277 0.094645 ] [ 0.645446 0.822723 0.594645 ] [ 0.503726 0.007453 0.25 ] [ 0.496274 0.503726 0.75 ] [ 0.007453 0.503726 0.75 ] [ 0.992547 0.496274 0.25 ] [ 0.503726 0.496274 0.25 ] [ 0.496274 0.992547 0.75 ] [ 0.822723 0.645446 0.094645 ] [ 0.177277 0.822723 0.594645 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 7.33098077994 "source-unit" "angstrom" } "c" { "source-value" 17.84505204 "source-unit" "angstrom" } }