{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0 0.25 ] [ 0.5 0 0.5 ] [ 0 0 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0.5 0 ] [ 0.5 0.5 0.25 ] [ 0.75 0.376767 0.625 ] [ 0.123233 0.25 0.875 ] [ 0.75 0.876767 0.625 ] [ 0.623233 0.25 0.875 ] [ 0.75 0.123233 0.125 ] [ 0.876767 0.75 0.875 ] [ 0.75 0.623233 0.125 ] [ 0.376767 0.75 0.875 ] [ 0.25 0.876767 0.125 ] [ 0.623233 0.75 0.375 ] [ 0.25 0.376767 0.125 ] [ 0.123233 0.75 0.375 ] [ 0.25 0.623233 0.625 ] [ 0.376767 0.25 0.375 ] [ 0.25 0.123233 0.625 ] [ 0.876767 0.25 0.375 ] [ 0 0 0 ] [ 0.75 0.874553 0.125 ] [ 0.874553 0.75 0.375 ] [ 0.25 0.125447 0.125 ] [ 0.874553 0.25 0.875 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.25 0.874553 0.625 ] [ 0.625447 0.25 0.375 ] [ 0.625447 0.75 0.875 ] [ 0.75 0.125447 0.625 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.5 ] [ 0.25 0.374553 0.625 ] [ 0.374553 0.25 0.875 ] [ 0.75 0.625447 0.625 ] [ 0.374553 0.75 0.375 ] [ 0.5 0 0.25 ] [ 0 0 0.5 ] [ 0.75 0.374553 0.125 ] [ 0.125447 0.75 0.875 ] [ 0.125447 0.25 0.375 ] [ 0.25 0.625447 0.125 ] [ 0 0.5 0.25 ] [ 0.25 0 0.875 ] [ 0 0.25 0.625 ] [ 0 0.75 0.125 ] [ 0.75 0 0.875 ] [ 0 0.75 0.625 ] [ 0.75 0 0.375 ] [ 0.75 0.5 0.875 ] [ 0.5 0.75 0.625 ] [ 0.75 0.5 0.375 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.625 ] [ 0.25 0.5 0.375 ] [ 0.5 0.25 0.125 ] [ 0.25 0.5 0.875 ] [ 0.25 0 0.375 ] [ 0 0.25 0.125 ] [ 0.962019 0.199995 0.780933 ] [ 0.656109 0.214701 0.678019 ] [ 0.05483 0.904073 0.084605 ] [ 0.095927 0.05483 0.915395 ] [ 0.656109 0.785299 0.178019 ] [ 0.785299 0.656109 0.321981 ] [ 0.800005 0.537981 0.530933 ] [ 0.156109 0.214701 0.071981 ] [ 0.199995 0.037981 0.219067 ] [ 0.785299 0.343891 0.821981 ] [ 0.800005 0.962019 0.219067 ] [ 0.595927 0.05483 0.834605 ] [ 0.94517 0.404073 0.665395 ] [ 0.962019 0.800005 0.280933 ] [ 0.285299 0.343891 0.928019 ] [ 0.462019 0.199995 0.969067 ] [ 0.94517 0.095927 0.084605 ] [ 0.699995 0.962019 0.030933 ] [ 0.962019 0.300005 0.969067 ] [ 0.843891 0.714701 0.678019 ] [ 0.404073 0.05483 0.334605 ] [ 0.55483 0.095927 0.165395 ] [ 0.404073 0.55483 0.915395 ] [ 0.785299 0.156109 0.928019 ] [ 0.714701 0.843891 0.821981 ] [ 0.095927 0.44517 0.834605 ] [ 0.94517 0.904073 0.584605 ] [ 0.095927 0.94517 0.415395 ] [ 0.656109 0.285299 0.071981 ] [ 0.537981 0.699995 0.780933 ] [ 0.800005 0.037981 0.719067 ] [ 0.55483 0.904073 0.665395 ] [ 0.037981 0.800005 0.780933 ] [ 0.214701 0.656109 0.821981 ] [ 0.537981 0.199995 0.469067 ] [ 0.55483 0.595927 0.084605 ] [ 0.904073 0.94517 0.915395 ] [ 0.699995 0.037981 0.530933 ] [ 0.714701 0.656109 0.928019 ] [ 0.300005 0.962019 0.530933 ] [ 0.343891 0.785299 0.678019 ] [ 0.699995 0.462019 0.219067 ] [ 0.714701 0.343891 0.428019 ] [ 0.843891 0.214701 0.571981 ] [ 0.404073 0.94517 0.834605 ] [ 0.44517 0.095927 0.665395 ] [ 0.843891 0.785299 0.071981 ] [ 0.537981 0.800005 0.969067 ] [ 0.462019 0.699995 0.280933 ] [ 0.156109 0.714701 0.178019 ] [ 0.55483 0.404073 0.584605 ] [ 0.595927 0.55483 0.415395 ] [ 0.156109 0.285299 0.678019 ] [ 0.285299 0.156109 0.821981 ] [ 0.300005 0.037981 0.030933 ] [ 0.656109 0.714701 0.571981 ] [ 0.699995 0.537981 0.719067 ] [ 0.285299 0.843891 0.321981 ] [ 0.300005 0.462019 0.719067 ] [ 0.095927 0.55483 0.334605 ] [ 0.44517 0.904073 0.165395 ] [ 0.462019 0.300005 0.780933 ] [ 0.785299 0.843891 0.428019 ] [ 0.962019 0.699995 0.469067 ] [ 0.44517 0.595927 0.584605 ] [ 0.199995 0.462019 0.530933 ] [ 0.462019 0.800005 0.469067 ] [ 0.343891 0.214701 0.178019 ] [ 0.904073 0.55483 0.834605 ] [ 0.05483 0.595927 0.665395 ] [ 0.904073 0.05483 0.415395 ] [ 0.285299 0.656109 0.428019 ] [ 0.214701 0.343891 0.321981 ] [ 0.595927 0.94517 0.334605 ] [ 0.44517 0.404073 0.084605 ] [ 0.595927 0.44517 0.915395 ] [ 0.156109 0.785299 0.571981 ] [ 0.037981 0.199995 0.280933 ] [ 0.300005 0.537981 0.219067 ] [ 0.05483 0.404073 0.165395 ] [ 0.537981 0.300005 0.280933 ] [ 0.714701 0.156109 0.321981 ] [ 0.037981 0.699995 0.969067 ] [ 0.05483 0.095927 0.584605 ] [ 0.404073 0.44517 0.415395 ] [ 0.199995 0.537981 0.030933 ] [ 0.214701 0.156109 0.428019 ] [ 0.800005 0.462019 0.030933 ] [ 0.843891 0.285299 0.178019 ] [ 0.199995 0.962019 0.719067 ] [ 0.214701 0.843891 0.928019 ] [ 0.343891 0.714701 0.071981 ] [ 0.904073 0.44517 0.334605 ] [ 0.94517 0.595927 0.165395 ] [ 0.343891 0.285299 0.571981 ] [ 0.037981 0.300005 0.469067 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "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" 12.59611539 "source-unit" "angstrom" } "c" { "source-value" 12.60011898 "source-unit" "angstrom" } }