{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.091627 0.5 0.989799 ] [ 0.908373 0.5 0.010201 ] [ 0.153158 0.5 0.63866 ] [ 0.846842 0.5 0.36134 ] [ 0.591627 0 0.989799 ] [ 0.408373 0 0.010201 ] [ 0.653158 0 0.63866 ] [ 0.346842 0 0.36134 ] [ 0 0 0.5 ] [ 0.237885 0 0.870874 ] [ 0.762115 0 0.129126 ] [ 0.991577 0 0.779928 ] [ 0.008423 0 0.220072 ] [ 0.828775 0.5 0.588843 ] [ 0.171225 0.5 0.411157 ] [ 0.5 0.5 0.5 ] [ 0.737885 0.5 0.870874 ] [ 0.262115 0.5 0.129126 ] [ 0.491577 0.5 0.779928 ] [ 0.508423 0.5 0.220072 ] [ 0.328775 0 0.588843 ] [ 0.671225 0 0.411157 ] [ 0.161415 0 0.997899 ] [ 0.838585 0 0.002101 ] [ 0.974541 0.5 0.892613 ] [ 0.025459 0.5 0.107387 ] [ 0.149205 0.5 0.784408 ] [ 0.850795 0.5 0.215592 ] [ 0.842621 0 0.716855 ] [ 0.157379 0 0.283145 ] [ 0.982645 0.5 0.624377 ] [ 0.017355 0.5 0.375623 ] [ 0.16042 0 0.560828 ] [ 0.83958 0 0.439172 ] [ 0.661415 0.5 0.997899 ] [ 0.338585 0.5 0.002101 ] [ 0.474541 0 0.892613 ] [ 0.525459 0 0.107387 ] [ 0.649205 0 0.784408 ] [ 0.350795 0 0.215592 ] [ 0.342621 0.5 0.716855 ] [ 0.657379 0.5 0.283145 ] [ 0.482645 0 0.624377 ] [ 0.517355 0 0.375623 ] [ 0.66042 0.5 0.560828 ] [ 0.33958 0.5 0.439172 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 18.4708169185 "source-unit" "angstrom" } "b" { "source-value" 3.94500618 "source-unit" "angstrom" } "c" { "source-value" 15.2234727636 "source-unit" "angstrom" } "beta" { "source-value" 102.4871899 "source-unit" "degree" } }