{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.811012 0.5 0 ] [ 0 0.311012 0 ] [ 0 0 0.311012 ] [ 0.188988 0 0.5 ] [ 0 0.188988 0.5 ] [ 0 0.5 0.188988 ] [ 0.938988 0.25 0.25 ] [ 0.25 0.438988 0.75 ] [ 0.25 0.25 0.938988 ] [ 0.561012 0.25 0.25 ] [ 0.25 0.061012 0.75 ] [ 0.25 0.25 0.561012 ] [ 0.811012 0 0.5 ] [ 0 0.811012 0.5 ] [ 0 0.5 0.811012 ] [ 0.188988 0.5 0 ] [ 0 0.688988 0 ] [ 0 0 0.688988 ] [ 0.938988 0.75 0.75 ] [ 0.25 0.938988 0.25 ] [ 0.25 0.75 0.438988 ] [ 0.561012 0.75 0.75 ] [ 0.25 0.561012 0.25 ] [ 0.25 0.75 0.061012 ] [ 0.311012 0.5 0.5 ] [ 0.5 0.311012 0.5 ] [ 0.5 0 0.811012 ] [ 0.688988 0 0 ] [ 0.5 0.188988 0 ] [ 0.5 0.5 0.688988 ] [ 0.438988 0.25 0.75 ] [ 0.75 0.438988 0.25 ] [ 0.75 0.25 0.438988 ] [ 0.061012 0.25 0.75 ] [ 0.75 0.061012 0.25 ] [ 0.75 0.25 0.061012 ] [ 0.311012 0 0 ] [ 0.5 0.811012 0 ] [ 0.5 0.5 0.311012 ] [ 0.688988 0.5 0.5 ] [ 0.5 0.688988 0.5 ] [ 0.5 0 0.188988 ] [ 0.438988 0.75 0.25 ] [ 0.75 0.938988 0.75 ] [ 0.75 0.75 0.938988 ] [ 0.061012 0.75 0.25 ] [ 0.75 0.561012 0.75 ] [ 0.75 0.75 0.561012 ] [ 0.419383 0.419383 0.919383 ] [ 0.580617 0.080617 0.419383 ] [ 0.580617 0.419383 0.080617 ] [ 0.419383 0.080617 0.580617 ] [ 0.330617 0.330617 0.330617 ] [ 0.169383 0.169383 0.330617 ] [ 0.169383 0.330617 0.169383 ] [ 0.330617 0.169383 0.169383 ] [ 0.125 0.125 0.125 ] [ 0.375 0.375 0.125 ] [ 0.375 0.125 0.375 ] [ 0.125 0.375 0.375 ] [ 0.419383 0.919383 0.419383 ] [ 0.580617 0.580617 0.919383 ] [ 0.580617 0.919383 0.580617 ] [ 0.419383 0.580617 0.080617 ] [ 0.330617 0.830617 0.830617 ] [ 0.169383 0.669383 0.830617 ] [ 0.169383 0.830617 0.669383 ] [ 0.330617 0.669383 0.669383 ] [ 0.125 0.625 0.625 ] [ 0.375 0.875 0.625 ] [ 0.375 0.625 0.875 ] [ 0.125 0.875 0.875 ] [ 0.919383 0.419383 0.419383 ] [ 0.080617 0.080617 0.919383 ] [ 0.080617 0.419383 0.580617 ] [ 0.919383 0.080617 0.080617 ] [ 0.830617 0.330617 0.830617 ] [ 0.669383 0.169383 0.830617 ] [ 0.669383 0.330617 0.669383 ] [ 0.830617 0.169383 0.669383 ] [ 0.625 0.125 0.625 ] [ 0.875 0.375 0.625 ] [ 0.875 0.125 0.875 ] [ 0.625 0.375 0.875 ] [ 0.919383 0.919383 0.919383 ] [ 0.080617 0.580617 0.419383 ] [ 0.080617 0.919383 0.080617 ] [ 0.919383 0.580617 0.580617 ] [ 0.830617 0.830617 0.330617 ] [ 0.669383 0.669383 0.330617 ] [ 0.669383 0.830617 0.169383 ] [ 0.830617 0.669383 0.169383 ] [ 0.625 0.625 0.125 ] [ 0.875 0.875 0.125 ] [ 0.875 0.625 0.375 ] [ 0.625 0.875 0.375 ] [ 0.125 0.125 0.625 ] [ 0.875 0.375 0.125 ] [ 0.875 0.125 0.375 ] [ 0.125 0.375 0.875 ] [ 0.125 0.625 0.125 ] [ 0.875 0.875 0.625 ] [ 0.875 0.625 0.875 ] [ 0.125 0.875 0.375 ] [ 0.625 0.125 0.125 ] [ 0.375 0.375 0.625 ] [ 0.375 0.125 0.875 ] [ 0.625 0.375 0.375 ] [ 0.625 0.625 0.625 ] [ 0.375 0.875 0.125 ] [ 0.375 0.625 0.375 ] [ 0.625 0.875 0.875 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 12.27618201 "source-unit" "angstrom" } }