{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.897419 0 0.370856 ] [ 0.076027 0.5 0.01253 ] [ 0.247275 0 0.63827 ] [ 0.752725 0 0.36173 ] [ 0.923973 0.5 0.98747 ] [ 0.102581 0 0.629144 ] [ 0.397419 0.5 0.370856 ] [ 0.576027 0 0.01253 ] [ 0.747275 0.5 0.63827 ] [ 0.252725 0.5 0.36173 ] [ 0.423973 0 0.98747 ] [ 0.602581 0.5 0.629144 ] [ 0 0 0 ] [ 0.820554 0.5 0.358103 ] [ 0.179446 0.5 0.641897 ] [ 0.5 0.5 0 ] [ 0.320554 0 0.358103 ] [ 0.679446 0 0.641897 ] [ 0.87188 0.697776 0.629051 ] [ 0.816901 0 0.732183 ] [ 0.862959 0 0.001805 ] [ 0.805985 0.302488 0.092079 ] [ 0.12812 0.302224 0.370949 ] [ 0.012556 0.196318 0.268082 ] [ 0.012556 0.803682 0.268082 ] [ 0.194015 0.697512 0.907921 ] [ 0.183099 0 0.267817 ] [ 0.958381 0.5 0.367552 ] [ 0.041619 0.5 0.632448 ] [ 0.194015 0.302488 0.907921 ] [ 0.987444 0.196318 0.731918 ] [ 0.12812 0.697776 0.370949 ] [ 0.987444 0.803682 0.731918 ] [ 0.137041 0 0.998195 ] [ 0.87188 0.302224 0.629051 ] [ 0.805985 0.697512 0.092079 ] [ 0.37188 0.197776 0.629051 ] [ 0.316901 0.5 0.732183 ] [ 0.362959 0.5 0.001805 ] [ 0.305985 0.802488 0.092079 ] [ 0.62812 0.802224 0.370949 ] [ 0.512556 0.696318 0.268082 ] [ 0.512556 0.303682 0.268082 ] [ 0.694015 0.197512 0.907921 ] [ 0.683099 0.5 0.267817 ] [ 0.458381 0 0.367552 ] [ 0.541619 0 0.632448 ] [ 0.694015 0.802488 0.907921 ] [ 0.487444 0.696318 0.731918 ] [ 0.62812 0.197776 0.370949 ] [ 0.487444 0.303682 0.731918 ] [ 0.637041 0.5 0.998195 ] [ 0.37188 0.802224 0.629051 ] [ 0.305985 0.197512 0.092079 ] [ 0.818634 0 0.8717 ] [ 0.835382 0.697264 0.493068 ] [ 0.921317 0 0.994776 ] [ 0.151432 0.176534 0.287079 ] [ 0.19418 0.298143 0.770936 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.87464 0.5 0.689901 ] [ 0.181366 0 0.1283 ] [ 0.164618 0.302736 0.506932 ] [ 0.078683 0 0.005224 ] [ 0.069332 0.760131 0.364092 ] [ 0.969063 0.673011 0.293961 ] [ 0.164618 0.697264 0.506932 ] [ 0.80582 0.298143 0.229064 ] [ 0.851941 0.826167 0.074142 ] [ 0.241659 0 0.35493 ] [ 0.030937 0.326989 0.706039 ] [ 0.151432 0.823466 0.287079 ] [ 0.178835 0.5 0.945526 ] [ 0.835382 0.302736 0.493068 ] [ 0.930668 0.760131 0.635908 ] [ 0.003621 0 0.694738 ] [ 0.148059 0.826167 0.925858 ] [ 0.996379 0 0.305262 ] [ 0.100632 0.5 0.630672 ] [ 0.19418 0.701857 0.770936 ] [ 0.013301 0.2017 0.131924 ] [ 0.069332 0.239869 0.364092 ] [ 0.030937 0.673011 0.706039 ] [ 0.969063 0.326989 0.293961 ] [ 0.758341 0 0.64507 ] [ 0.899368 0.5 0.369328 ] [ 0.12536 0.5 0.310099 ] [ 0.986699 0.2017 0.868076 ] [ 0.80582 0.701857 0.229064 ] [ 0.986699 0.7983 0.868076 ] [ 0 0.5 0.5 ] [ 0.148059 0.173833 0.925858 ] [ 0.848568 0.823466 0.712921 ] [ 0.930668 0.239869 0.635908 ] [ 0.851941 0.173833 0.074142 ] [ 0.013301 0.7983 0.131924 ] [ 0.848568 0.176534 0.712921 ] [ 0.821165 0.5 0.054474 ] [ 0.318634 0.5 0.8717 ] [ 0.335382 0.197264 0.493068 ] [ 0.421317 0.5 0.994776 ] [ 0.651432 0.676534 0.287079 ] [ 0.69418 0.798143 0.770936 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] [ 0.37464 0 0.689901 ] [ 0.681366 0.5 0.1283 ] [ 0.664618 0.802736 0.506932 ] [ 0.578683 0.5 0.005224 ] [ 0.569332 0.260131 0.364092 ] [ 0.469063 0.173011 0.293961 ] [ 0.664618 0.197264 0.506932 ] [ 0.30582 0.798143 0.229064 ] [ 0.351941 0.326167 0.074142 ] [ 0.741659 0.5 0.35493 ] [ 0.530937 0.826989 0.706039 ] [ 0.651432 0.323466 0.287079 ] [ 0.678835 0 0.945526 ] [ 0.335382 0.802736 0.493068 ] [ 0.430668 0.260131 0.635908 ] [ 0.503621 0.5 0.694738 ] [ 0.648059 0.326167 0.925858 ] [ 0.496379 0.5 0.305262 ] [ 0.600632 0 0.630672 ] [ 0.69418 0.201857 0.770936 ] [ 0.513301 0.7017 0.131924 ] [ 0.569332 0.739869 0.364092 ] [ 0.530937 0.173011 0.706039 ] [ 0.469063 0.826989 0.293961 ] [ 0.258341 0.5 0.64507 ] [ 0.399368 0 0.369328 ] [ 0.62536 0 0.310099 ] [ 0.486699 0.7017 0.868076 ] [ 0.30582 0.201857 0.229064 ] [ 0.486699 0.2983 0.868076 ] [ 0.5 0 0.5 ] [ 0.648059 0.673833 0.925858 ] [ 0.348568 0.323466 0.712921 ] [ 0.430668 0.739869 0.635908 ] [ 0.351941 0.673833 0.074142 ] [ 0.513301 0.2983 0.131924 ] [ 0.348568 0.676534 0.712921 ] [ 0.321165 0 0.054474 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "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" "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" 27.0108731262 "source-unit" "angstrom" } "b" { "source-value" 7.61301258075 "source-unit" "angstrom" } "c" { "source-value" 11.7853795462 "source-unit" "angstrom" } "beta" { "source-value" 107.364064994 "source-unit" "degree" } }