{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.707675 0.75 ] [ 0 0.292325 0.25 ] [ 0.707675 0 0.75 ] [ 0.292325 0.292325 0.75 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.292325 0 0.25 ] [ 0.707675 0.707675 0.25 ] [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.362478 0.362478 0.25 ] [ 0.637522 0.637522 0.75 ] [ 0 0.362478 0.75 ] [ 0.637522 0 0.25 ] [ 0 0.637522 0.25 ] [ 0.362478 0 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.51820895 "source-unit" "angstrom" } "c" { "source-value" 6.92257455 "source-unit" "angstrom" } }