{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.666667 0.333333 0.827437 ] [ 0.666667 0.333333 0.672563 ] [ 0.333333 0.666667 0.172563 ] [ 0.333333 0.666667 0.327437 ] [ 0.674964 0.969011 0.132315 ] [ 0.705952 0.030989 0.632315 ] [ 0.030989 0.325036 0.367685 ] [ 0.969011 0.294048 0.867685 ] [ 0.294048 0.969011 0.367685 ] [ 0.325036 0.030989 0.867685 ] [ 0.705952 0.674964 0.867685 ] [ 0.030989 0.705952 0.132315 ] [ 0.969011 0.674964 0.632315 ] [ 0.294048 0.325036 0.132315 ] [ 0.325036 0.294048 0.632315 ] [ 0.674964 0.705952 0.367685 ] ] } "species" { "source-value" [ "Cu" "Cu" "Bi" "Bi" "P" "P" "P" "P" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.61234069534 "source-unit" "angstrom" } "c" { "source-value" 14.73771027 "source-unit" "angstrom" } }