{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_422" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.825475 ] [ 0.5 0 0.174525 ] [ 0.5 0 0.5 ] [ 0 0 0.666667 ] [ 0 0 0.333333 ] [ 0 0 0 ] [ 0.5 0.5 0.492142 ] [ 0.5 0.5 0.166667 ] [ 0.5 0.5 0.841191 ] [ 0 0.5 0.507858 ] [ 0 0.5 0.833333 ] [ 0 0.5 0.158809 ] [ 0.251121 0 0 ] [ 0.748879 0 0 ] [ 0.250943 0.749057 0.666667 ] [ 0.498113 0.749057 0.333333 ] [ 0.250943 0.501887 0 ] [ 0.748879 0.748879 0.666667 ] [ 0 0.748879 0.333333 ] [ 0.251121 0.251121 0.666667 ] [ 0.749057 0.498113 0 ] [ 0.501887 0.250943 0.333333 ] [ 0.749057 0.250943 0.666667 ] [ 0 0.251121 0.333333 ] [ 0.245331 0 0.5 ] [ 0.247739 0.752261 0.166667 ] [ 0.754669 0 0.5 ] [ 0.504523 0.752261 0.833333 ] [ 0.754669 0.754669 0.166667 ] [ 0.247739 0.495477 0.5 ] [ 0 0.754669 0.833333 ] [ 0.752261 0.504523 0.5 ] [ 0.245331 0.245331 0.166667 ] [ 0.495477 0.247739 0.833333 ] [ 0.752261 0.247739 0.166667 ] [ 0 0.245331 0.833333 ] [ 0.116081 0.924977 0.409913 ] [ 0.075023 0.883919 0.923421 ] [ 0.305867 0.902125 0.099907 ] [ 0.292496 0.895379 0.561944 ] [ 0.104621 0.707504 0.771389 ] [ 0.097875 0.694133 0.233426 ] [ 0.386001 0.802072 0.246279 ] [ 0.596259 0.902125 0.900093 ] [ 0.416071 0.802072 0.753721 ] [ 0.602883 0.895379 0.438056 ] [ 0.808896 0.924977 0.590087 ] [ 0.197928 0.613999 0.087054 ] [ 0.197928 0.583929 0.579613 ] [ 0.808896 0.883919 0.076579 ] [ 0.602883 0.707504 0.228611 ] [ 0.416071 0.613999 0.912946 ] [ 0.596259 0.694133 0.766574 ] [ 0.386001 0.583929 0.420387 ] [ 0.883919 0.808896 0.256754 ] [ 0.924977 0.808896 0.743246 ] [ 0.097875 0.403741 0.43324 ] [ 0.104621 0.397117 0.895278 ] [ 0.292496 0.397117 0.104722 ] [ 0.694133 0.596259 0.56676 ] [ 0.305867 0.403741 0.56676 ] [ 0.707504 0.602883 0.104722 ] [ 0.895379 0.602883 0.895278 ] [ 0.902125 0.596259 0.43324 ] [ 0.075023 0.191104 0.743246 ] [ 0.116081 0.191104 0.256754 ] [ 0.613999 0.416071 0.420387 ] [ 0.403741 0.305867 0.766574 ] [ 0.583929 0.386001 0.912946 ] [ 0.397117 0.292496 0.228611 ] [ 0.191104 0.116081 0.076579 ] [ 0.802072 0.416071 0.579613 ] [ 0.802072 0.386001 0.087054 ] [ 0.191104 0.075023 0.590087 ] [ 0.397117 0.104621 0.438056 ] [ 0.583929 0.197928 0.753721 ] [ 0.403741 0.097875 0.900093 ] [ 0.613999 0.197928 0.246279 ] [ 0.902125 0.305867 0.233426 ] [ 0.895379 0.292496 0.771389 ] [ 0.707504 0.104621 0.561944 ] [ 0.694133 0.097875 0.099907 ] [ 0.924977 0.116081 0.923421 ] [ 0.883919 0.075023 0.409913 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.89236499 "source-unit" "angstrom" } "c" { "source-value" 12.19847491 "source-unit" "angstrom" } }