{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P3" } "basis-atom-coordinates" { "source-value" [ [ 0.218668 0.882917 0.246904 ] [ 0.117083 0.335751 0.246904 ] [ 0.336175 0.218446 0.746147 ] [ 0.664249 0.781332 0.246904 ] [ 0.88227 0.663825 0.746147 ] [ 0.781554 0.11773 0.746147 ] [ 0 0 0.397444 ] [ 0 0 0.866175 ] [ 0.215815 0.696432 0.578507 ] [ 0.21628 0.696786 0.922568 ] [ 0.109433 0.487036 0.749927 ] [ 0.377603 0.890567 0.749927 ] [ 0.303214 0.519494 0.922568 ] [ 0.303568 0.519382 0.578507 ] [ 0.480618 0.784185 0.578507 ] [ 0.480506 0.78372 0.922568 ] [ 0.512964 0.622397 0.749927 ] [ 0.487069 0.37822 0.250256 ] [ 0.519014 0.215854 0.079968 ] [ 0.519353 0.21612 0.422363 ] [ 0.696767 0.480647 0.422363 ] [ 0.69684 0.480986 0.079968 ] [ 0.62178 0.108849 0.250256 ] [ 0.891151 0.512931 0.250256 ] [ 0.784146 0.30316 0.079968 ] [ 0.78388 0.303233 0.422363 ] [ 0.069903 0.819916 0.753596 ] [ 0.081303 0.823662 0.093986 ] [ 0.076529 0.843242 0.404262 ] [ 0.067409 0.432621 0.09066 ] [ 0.067996 0.430188 0.40885 ] [ 0.192049 0.696579 0.257583 ] [ 0.365212 0.932591 0.09066 ] [ 0.362192 0.932004 0.40885 ] [ 0.156758 0.233286 0.404262 ] [ 0.176338 0.257641 0.093986 ] [ 0.303421 0.49547 0.257583 ] [ 0.180084 0.249987 0.753596 ] [ 0.50453 0.807951 0.257583 ] [ 0.256591 0.081969 0.59111 ] [ 0.232054 0.07397 0.900246 ] [ 0.257239 0.072187 0.252511 ] [ 0.431782 0.365877 0.590465 ] [ 0.429013 0.361264 0.9081 ] [ 0.567379 0.634788 0.09066 ] [ 0.569812 0.637808 0.40885 ] [ 0.750013 0.930097 0.753596 ] [ 0.742359 0.918697 0.093986 ] [ 0.766714 0.923471 0.404262 ] [ 0.495216 0.190929 0.75442 ] [ 0.814947 0.742761 0.252511 ] [ 0.695713 0.504784 0.75442 ] [ 0.841916 0.767946 0.900246 ] [ 0.825377 0.743409 0.59111 ] [ 0.634123 0.065905 0.590465 ] [ 0.638736 0.067749 0.9081 ] [ 0.809071 0.304287 0.75442 ] [ 0.934095 0.568218 0.590465 ] [ 0.932251 0.570987 0.9081 ] [ 0.918031 0.174623 0.59111 ] [ 0.92603 0.158084 0.900246 ] [ 0.927813 0.185053 0.252511 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" } "a" { "source-value" 13.9127463 "source-unit" "angstrom" } "c" { "source-value" 11.0225906 "source-unit" "angstrom" } }