{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.526912 0.473088 0.758635 ] [ 0.526912 0.053823 0.758635 ] [ 0.473088 0.526912 0.241365 ] [ 0.473088 0.946177 0.241365 ] [ 0.053823 0.526912 0.241365 ] [ 0.946177 0.473088 0.758635 ] [ 0.666667 0.333333 0.603397 ] [ 0.333333 0.666667 0.396603 ] [ 0.832472 0.167528 0.334558 ] [ 0.832472 0.664944 0.334558 ] [ 0.335056 0.167528 0.334558 ] [ 0.664944 0.832472 0.665442 ] [ 0.167528 0.335056 0.665442 ] [ 0.167528 0.832472 0.665442 ] [ 0.169325 0.830675 0.126349 ] [ 0.169325 0.338651 0.126349 ] [ 0.333333 0.666667 0.858239 ] [ 0.666667 0.333333 0.141761 ] [ 0.830675 0.169325 0.873651 ] [ 0.830675 0.661349 0.873651 ] [ 0.338651 0.169325 0.873651 ] [ 0.661349 0.830675 0.126349 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Te" "Te" "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" } "a" { "source-value" 6.98570118961 "source-unit" "angstrom" } "c" { "source-value" 13.79208973 "source-unit" "angstrom" } }