{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.659687 0.159687 0.683708 ] [ 0.840313 0.340313 0.183708 ] [ 0.659687 0.840313 0.816292 ] [ 0.840313 0.659687 0.316292 ] [ 0.340313 0.159687 0.183708 ] [ 0.659687 0.159687 0.316292 ] [ 0.840313 0.340313 0.816292 ] [ 0.159687 0.340313 0.683708 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.159687 0.659687 0.183708 ] [ 0.340313 0.840313 0.683708 ] [ 0.159687 0.340313 0.316292 ] [ 0.340313 0.159687 0.816292 ] [ 0.840313 0.659687 0.683708 ] [ 0.159687 0.659687 0.816292 ] [ 0.340313 0.840313 0.316292 ] [ 0.659687 0.840313 0.183708 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.924504 0.208039 0.5 ] [ 0.075496 0.791961 0.5 ] [ 0.708039 0.575496 0 ] [ 0.291961 0.424504 0 ] [ 0.075496 0.208039 0 ] [ 0.208039 0.924504 0 ] [ 0.791961 0.075496 0 ] [ 0.924504 0.791961 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.424504 0.708039 0 ] [ 0.575496 0.291961 0 ] [ 0.208039 0.075496 0.5 ] [ 0.791961 0.924504 0.5 ] [ 0.575496 0.708039 0.5 ] [ 0.708039 0.424504 0.5 ] [ 0.291961 0.575496 0.5 ] [ 0.424504 0.291961 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.130585 ] [ 0 0.5 0.369415 ] [ 0.5 0 0.369415 ] [ 0.5 0 0.130585 ] [ 0.21584 0.28416 0 ] [ 0.28416 0.78416 0 ] [ 0.21584 0.71584 0.5 ] [ 0.78416 0.71584 0 ] [ 0.209031 0.077317 0.369241 ] [ 0.290969 0.422683 0.869241 ] [ 0.577317 0.290969 0.130759 ] [ 0.922683 0.209031 0.630759 ] [ 0.790969 0.077317 0.869241 ] [ 0.077317 0.209031 0.130759 ] [ 0.209031 0.922683 0.130759 ] [ 0.922683 0.790969 0.130759 ] [ 0.790969 0.922683 0.630759 ] [ 0.709031 0.577317 0.130759 ] [ 0.422683 0.709031 0.869241 ] [ 0.077317 0.790969 0.369241 ] [ 0.999524 0.345237 0 ] [ 0.345237 0.000476 0 ] [ 0.654763 0.999524 0 ] [ 0.000476 0.654763 0 ] [ 0.345237 0.999524 0.5 ] [ 0.654763 0.000476 0.5 ] [ 0.500476 0.845237 0 ] [ 0.499524 0.154763 0 ] [ 0.931839 0.142968 0 ] [ 0.142968 0.068161 0 ] [ 0.857032 0.931839 0 ] [ 0.068161 0.857032 0 ] [ 0.142968 0.931839 0.5 ] [ 0.857032 0.068161 0.5 ] [ 0.568161 0.642968 0 ] [ 0.431839 0.357032 0 ] [ 0.790969 0.077317 0.130759 ] [ 0.077317 0.209031 0.869241 ] [ 0.922683 0.790969 0.869241 ] [ 0.209031 0.922683 0.869241 ] [ 0.5 0 0.630585 ] [ 0.5 0 0.869415 ] [ 0 0.5 0.869415 ] [ 0 0.5 0.630585 ] [ 0.71584 0.78416 0.5 ] [ 0.78416 0.28416 0.5 ] [ 0.71584 0.21584 0 ] [ 0.28416 0.21584 0.5 ] [ 0.709031 0.577317 0.869241 ] [ 0.790969 0.922683 0.369241 ] [ 0.077317 0.790969 0.630759 ] [ 0.422683 0.709031 0.130759 ] [ 0.290969 0.577317 0.369241 ] [ 0.577317 0.709031 0.630759 ] [ 0.709031 0.422683 0.630759 ] [ 0.422683 0.290969 0.630759 ] [ 0.290969 0.422683 0.130759 ] [ 0.209031 0.077317 0.630759 ] [ 0.922683 0.209031 0.369241 ] [ 0.577317 0.290969 0.869241 ] [ 0.499524 0.845237 0.5 ] [ 0.845237 0.500476 0.5 ] [ 0.154763 0.499524 0.5 ] [ 0.500476 0.154763 0.5 ] [ 0.845237 0.499524 0 ] [ 0.154763 0.500476 0 ] [ 0.000476 0.345237 0.5 ] [ 0.999524 0.654763 0.5 ] [ 0.431839 0.642968 0.5 ] [ 0.642968 0.568161 0.5 ] [ 0.357032 0.431839 0.5 ] [ 0.568161 0.357032 0.5 ] [ 0.642968 0.431839 0 ] [ 0.357032 0.568161 0 ] [ 0.068161 0.142968 0.5 ] [ 0.931839 0.857032 0.5 ] [ 0.290969 0.577317 0.630759 ] [ 0.577317 0.709031 0.369241 ] [ 0.422683 0.290969 0.369241 ] [ 0.709031 0.422683 0.369241 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.0046883517 "source-unit" "angstrom" } "c" { "source-value" 13.5846097955 "source-unit" "angstrom" } }