{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccme" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.215621 0.75 ] [ 0.25 0.784379 0.25 ] [ 0.75 0.784379 0.25 ] [ 0.75 0.215621 0.75 ] [ 0.75 0.715621 0.75 ] [ 0.75 0.284379 0.25 ] [ 0.25 0.284379 0.25 ] [ 0.25 0.715621 0.75 ] [ 0.24678 0 0 ] [ 0.74678 0 0.5 ] [ 0.75322 0 0 ] [ 0.25322 0 0.5 ] [ 0.74678 0.5 0 ] [ 0.24678 0.5 0.5 ] [ 0.25322 0.5 0 ] [ 0.75322 0.5 0.5 ] [ 0.25 0.911565 0.75 ] [ 0.25 0.088435 0.25 ] [ 0.75 0.088435 0.25 ] [ 0.75 0.911565 0.75 ] [ 0.75 0.411565 0.75 ] [ 0.75 0.588435 0.25 ] [ 0.25 0.588435 0.25 ] [ 0.25 0.411565 0.75 ] [ 0.892097 0.871725 0.481825 ] [ 0.891969 0.307374 0.541007 ] [ 0.108031 0.807374 0.958993 ] [ 0.891969 0.692626 0.458993 ] [ 0.890323 0.9265 0.189018 ] [ 0.609677 0.0735 0.689018 ] [ 0.890323 0.0735 0.810982 ] [ 0.609677 0.9265 0.310982 ] [ 0.109677 0.0735 0.810982 ] [ 0.390323 0.9265 0.310982 ] [ 0.109677 0.9265 0.189018 ] [ 0.390323 0.0735 0.689018 ] [ 0.108031 0.192626 0.041007 ] [ 0.107903 0.628275 0.981825 ] [ 0.108031 0.307374 0.541007 ] [ 0.107903 0.371725 0.018175 ] [ 0.107903 0.128275 0.518175 ] [ 0.892097 0.371725 0.018175 ] [ 0.107903 0.871725 0.481825 ] [ 0.892097 0.628275 0.981825 ] [ 0.891969 0.807374 0.958993 ] [ 0.108031 0.692626 0.458993 ] [ 0.891969 0.192626 0.041007 ] [ 0.892097 0.128275 0.518175 ] [ 0.392097 0.371725 0.481825 ] [ 0.391969 0.807374 0.541007 ] [ 0.608031 0.307374 0.958993 ] [ 0.391969 0.192626 0.458993 ] [ 0.390323 0.4265 0.189018 ] [ 0.109677 0.5735 0.689018 ] [ 0.390323 0.5735 0.810982 ] [ 0.109677 0.4265 0.310982 ] [ 0.609677 0.5735 0.810982 ] [ 0.890323 0.4265 0.310982 ] [ 0.609677 0.4265 0.189018 ] [ 0.890323 0.5735 0.689018 ] [ 0.608031 0.692626 0.041007 ] [ 0.607903 0.128275 0.981825 ] [ 0.608031 0.807374 0.541007 ] [ 0.607903 0.871725 0.018175 ] [ 0.607903 0.628275 0.518175 ] [ 0.392097 0.871725 0.018175 ] [ 0.607903 0.371725 0.481825 ] [ 0.392097 0.128275 0.981825 ] [ 0.391969 0.307374 0.958993 ] [ 0.608031 0.192626 0.458993 ] [ 0.391969 0.692626 0.041007 ] [ 0.392097 0.628275 0.518175 ] [ 0.327424 0.920794 0.922839 ] [ 0 0.678826 0.425872 ] [ 0 0.821174 0.925872 ] [ 0 0.321174 0.574128 ] [ 0 0.056486 0.817059 ] [ 0 0.443514 0.317059 ] [ 0 0.943514 0.182941 ] [ 0 0.556486 0.682941 ] [ 0 0.107101 0.498422 ] [ 0 0.392899 0.998422 ] [ 0 0.892899 0.501578 ] [ 0 0.607101 0.001578 ] [ 0.828928 0.825015 0.83389 ] [ 0.171072 0.674985 0.33389 ] [ 0.828928 0.174985 0.16611 ] [ 0.171072 0.325015 0.66611 ] [ 0.171072 0.174985 0.16611 ] [ 0.828928 0.325015 0.66611 ] [ 0.171072 0.825015 0.83389 ] [ 0.828928 0.674985 0.33389 ] [ 0.861804 0.859206 0.084932 ] [ 0.138196 0.640794 0.584932 ] [ 0.861804 0.140794 0.915068 ] [ 0.17005 0.998584 0.840023 ] [ 0.138196 0.140794 0.915068 ] [ 0.861804 0.359206 0.415068 ] [ 0.138196 0.859206 0.084932 ] [ 0.861804 0.640794 0.584932 ] [ 0.82995 0.001416 0.159977 ] [ 0.67005 0.998584 0.659977 ] [ 0.82995 0.998584 0.840023 ] [ 0.67005 0.001416 0.340023 ] [ 0.874897 0.719335 0.006708 ] [ 0.125103 0.780665 0.506708 ] [ 0.874897 0.280665 0.993292 ] [ 0.125103 0.219335 0.493292 ] [ 0.125103 0.280665 0.993292 ] [ 0.874897 0.219335 0.493292 ] [ 0.125103 0.719335 0.006708 ] [ 0.874897 0.780665 0.506708 ] [ 0.327424 0.079206 0.077161 ] [ 0.172576 0.920794 0.577161 ] [ 0 0.178826 0.074128 ] [ 0.172576 0.079206 0.422839 ] [ 0.672576 0.920794 0.922839 ] [ 0.827424 0.079206 0.422839 ] [ 0.672576 0.079206 0.077161 ] [ 0.827424 0.920794 0.577161 ] [ 0.362641 0.112505 0.829325 ] [ 0.137359 0.887495 0.329325 ] [ 0.362641 0.887495 0.170675 ] [ 0.137359 0.112505 0.670675 ] [ 0.637359 0.887495 0.170675 ] [ 0.862641 0.112505 0.670675 ] [ 0.637359 0.112505 0.829325 ] [ 0.862641 0.887495 0.329325 ] [ 0.32995 0.998584 0.659977 ] [ 0.17005 0.001416 0.159977 ] [ 0.32995 0.001416 0.340023 ] [ 0.138196 0.359206 0.415068 ] [ 0.827424 0.420794 0.922839 ] [ 0.5 0.178826 0.425872 ] [ 0.5 0.321174 0.925872 ] [ 0.5 0.821174 0.574128 ] [ 0.5 0.556486 0.817059 ] [ 0.5 0.943514 0.317059 ] [ 0.5 0.443514 0.182941 ] [ 0.5 0.056486 0.682941 ] [ 0.5 0.607101 0.498422 ] [ 0.5 0.892899 0.998422 ] [ 0.5 0.392899 0.501578 ] [ 0.5 0.107101 0.001578 ] [ 0.328928 0.325015 0.83389 ] [ 0.671072 0.174985 0.33389 ] [ 0.328928 0.674985 0.16611 ] [ 0.671072 0.825015 0.66611 ] [ 0.671072 0.674985 0.16611 ] [ 0.328928 0.825015 0.66611 ] [ 0.671072 0.325015 0.83389 ] [ 0.328928 0.174985 0.33389 ] [ 0.361804 0.359206 0.084932 ] [ 0.638196 0.140794 0.584932 ] [ 0.361804 0.640794 0.915068 ] [ 0.67005 0.498584 0.840023 ] [ 0.638196 0.640794 0.915068 ] [ 0.361804 0.859206 0.415068 ] [ 0.638196 0.359206 0.084932 ] [ 0.361804 0.140794 0.584932 ] [ 0.32995 0.501416 0.159977 ] [ 0.17005 0.498584 0.659977 ] [ 0.32995 0.498584 0.840023 ] [ 0.17005 0.501416 0.340023 ] [ 0.374897 0.219335 0.006708 ] [ 0.625103 0.280665 0.506708 ] [ 0.374897 0.780665 0.993292 ] [ 0.625103 0.719335 0.493292 ] [ 0.625103 0.780665 0.993292 ] [ 0.374897 0.719335 0.493292 ] [ 0.625103 0.219335 0.006708 ] [ 0.374897 0.280665 0.506708 ] [ 0.827424 0.579206 0.077161 ] [ 0.672576 0.420794 0.577161 ] [ 0.5 0.678826 0.074128 ] [ 0.672576 0.579206 0.422839 ] [ 0.172576 0.420794 0.922839 ] [ 0.327424 0.579206 0.422839 ] [ 0.172576 0.579206 0.077161 ] [ 0.327424 0.420794 0.577161 ] [ 0.862641 0.612505 0.829325 ] [ 0.637359 0.387495 0.329325 ] [ 0.862641 0.387495 0.170675 ] [ 0.637359 0.612505 0.670675 ] [ 0.137359 0.387495 0.170675 ] [ 0.362641 0.612505 0.670675 ] [ 0.137359 0.612505 0.829325 ] [ 0.362641 0.387495 0.329325 ] [ 0.82995 0.498584 0.659977 ] [ 0.67005 0.501416 0.159977 ] [ 0.82995 0.501416 0.340023 ] [ 0.638196 0.859206 0.415068 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" "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" 14.5652984089 "source-unit" "angstrom" } "b" { "source-value" 17.5501290884 "source-unit" "angstrom" } "c" { "source-value" 10.30604355 "source-unit" "angstrom" } }