{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.398962 0.374425 0.625019 ] [ 0.400681 0.374535 0.127683 ] [ 0.024537 0.398962 0.374981 ] [ 0.026146 0.400681 0.872317 ] [ 0.374535 0.973854 0.872317 ] [ 0.374425 0.975463 0.374981 ] [ 0.625575 0.024537 0.625019 ] [ 0.625465 0.026146 0.127683 ] [ 0.973854 0.599319 0.127683 ] [ 0.975463 0.601038 0.625019 ] [ 0.599319 0.625465 0.872317 ] [ 0.601038 0.625575 0.374981 ] [ 0.012188 0.766861 0.373952 ] [ 0.015317 0.773231 0.873326 ] [ 0.242086 0.015317 0.126674 ] [ 0.245327 0.012188 0.626048 ] [ 0.766861 0.754673 0.626048 ] [ 0.773231 0.757914 0.126674 ] [ 0.333333 0.666667 0.240462 ] [ 0.666667 0.333333 0.02102 ] [ 0.666667 0.333333 0.47081 ] [ 0.333333 0.666667 0.97898 ] [ 0.333333 0.666667 0.52919 ] [ 0.666667 0.333333 0.759538 ] [ 0.226769 0.242086 0.873326 ] [ 0.233139 0.245327 0.373952 ] [ 0.754673 0.987812 0.373952 ] [ 0.757914 0.984683 0.873326 ] [ 0.984683 0.226769 0.126674 ] [ 0.987812 0.233139 0.626048 ] [ 0.316412 0.242359 0.213852 ] [ 0.337711 0.248474 0.71563 ] [ 0.341544 0.248272 0.534483 ] [ 0.343435 0.249851 0.035756 ] [ 0.242359 0.925947 0.786148 ] [ 0.248474 0.910763 0.28437 ] [ 0.248272 0.906728 0.465517 ] [ 0.249851 0.906415 0.964244 ] [ 0.114342 0.593084 0.369802 ] [ 0.163984 0.66491 0.127364 ] [ 0.166799 0.685688 0.623327 ] [ 0.122598 0.594816 0.878072 ] [ 0.593084 0.478742 0.630198 ] [ 0.594816 0.472218 0.121928 ] [ 0.481112 0.166799 0.376673 ] [ 0.66491 0.500926 0.872636 ] [ 0.499074 0.163984 0.872636 ] [ 0.093272 0.341544 0.465517 ] [ 0.074053 0.316412 0.786148 ] [ 0.089237 0.337711 0.28437 ] [ 0.685688 0.518888 0.376673 ] [ 0.093585 0.343435 0.964244 ] [ 0.521258 0.114342 0.630198 ] [ 0.527782 0.122598 0.121928 ] [ 0 0 0.121084 ] [ 0 0 0.373076 ] [ 0 0 0.626924 ] [ 0 0 0.878916 ] [ 0.472218 0.877402 0.878072 ] [ 0.478742 0.885658 0.369802 ] [ 0.906415 0.656565 0.035756 ] [ 0.314312 0.481112 0.623327 ] [ 0.910763 0.662289 0.71563 ] [ 0.925947 0.683588 0.213852 ] [ 0.906728 0.658456 0.534483 ] [ 0.500926 0.836016 0.127364 ] [ 0.33509 0.499074 0.127364 ] [ 0.518888 0.833201 0.623327 ] [ 0.405184 0.527782 0.878072 ] [ 0.406916 0.521258 0.369802 ] [ 0.877402 0.405184 0.121928 ] [ 0.833201 0.314312 0.376673 ] [ 0.836016 0.33509 0.872636 ] [ 0.885658 0.406916 0.630198 ] [ 0.750149 0.093585 0.035756 ] [ 0.751728 0.093272 0.534483 ] [ 0.751526 0.089237 0.71563 ] [ 0.757641 0.074053 0.213852 ] [ 0.656565 0.750149 0.964244 ] [ 0.658456 0.751728 0.465517 ] [ 0.662289 0.751526 0.28437 ] [ 0.683588 0.757641 0.786148 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.76722198 "source-unit" "angstrom" } "c" { "source-value" 14.09803538 "source-unit" "angstrom" } }