{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.125 0 0.25 ] [ 0.75 0.375 0 ] [ 0 0.25 0.625 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0.25 0.625 0 ] [ 0.75 0.875 0 ] [ 0.25 0.125 0 ] [ 0.625 0 0.25 ] [ 0 0.75 0.875 ] [ 0.375 0 0.75 ] [ 0.875 0 0.75 ] [ 0.625 0.5 0.75 ] [ 0.25 0.875 0.5 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.625 ] [ 0.75 0.125 0.5 ] [ 0.25 0.375 0.5 ] [ 0.75 0.625 0.5 ] [ 0.125 0.5 0.75 ] [ 0.5 0.25 0.375 ] [ 0.875 0.5 0.25 ] [ 0.375 0.5 0.25 ] [ 0 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0 0 0 ] [ 0.75 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.75 0.75 0.25 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0.75 0.125 0 ] [ 0.5 0.25 0.125 ] [ 0.875 0.5 0.75 ] [ 0 0.75 0.125 ] [ 0.25 0.125 0.5 ] [ 0.75 0.875 0.5 ] [ 0.25 0.875 0 ] [ 0.125 0 0.75 ] [ 0.875 0 0.25 ] [ 0.125 0.5 0.25 ] [ 0.5 0.75 0.875 ] [ 0 0.25 0.875 ] [ 0.25 0.625 0.5 ] [ 0 0.75 0.625 ] [ 0.375 0 0.25 ] [ 0.5 0.25 0.625 ] [ 0.75 0.625 0 ] [ 0.25 0.375 0 ] [ 0.75 0.375 0.5 ] [ 0.625 0.5 0.25 ] [ 0.375 0.5 0.75 ] [ 0.625 0 0.75 ] [ 0 0.25 0.375 ] [ 0.5 0.75 0.375 ] [ 0.201833 0.288133 0.097513 ] [ 0.048167 0.152487 0.961867 ] [ 0.951833 0.847513 0.038133 ] [ 0.201833 0.788133 0.902487 ] [ 0.461867 0.048167 0.347513 ] [ 0.211867 0.097513 0.798167 ] [ 0.788133 0.902487 0.201833 ] [ 0.038133 0.048167 0.652487 ] [ 0.211867 0.597513 0.201833 ] [ 0.288133 0.097513 0.201833 ] [ 0.048167 0.347513 0.461867 ] [ 0.961867 0.451833 0.652487 ] [ 0.347513 0.461867 0.048167 ] [ 0.711867 0.902487 0.798167 ] [ 0.152487 0.961867 0.048167 ] [ 0.788133 0.402487 0.798167 ] [ 0.652487 0.961867 0.451833 ] [ 0.652487 0.038133 0.048167 ] [ 0.201833 0.211867 0.597513 ] [ 0.538133 0.951833 0.652487 ] [ 0.597513 0.201833 0.211867 ] [ 0.097513 0.798167 0.211867 ] [ 0.902487 0.798167 0.711867 ] [ 0.402487 0.798167 0.788133 ] [ 0.701833 0.211867 0.902487 ] [ 0.951833 0.347513 0.961867 ] [ 0.798167 0.788133 0.402487 ] [ 0.298167 0.788133 0.097513 ] [ 0.038133 0.951833 0.847513 ] [ 0.798167 0.711867 0.902487 ] [ 0.961867 0.951833 0.347513 ] [ 0.048167 0.652487 0.038133 ] [ 0.902487 0.201833 0.788133 ] [ 0.951833 0.652487 0.538133 ] [ 0.451833 0.652487 0.961867 ] [ 0.211867 0.902487 0.701833 ] [ 0.548167 0.347513 0.038133 ] [ 0.347513 0.961867 0.951833 ] [ 0.347513 0.038133 0.548167 ] [ 0.038133 0.548167 0.347513 ] [ 0.798167 0.211867 0.097513 ] [ 0.097513 0.201833 0.288133 ] [ 0.847513 0.038133 0.951833 ] [ 0.652487 0.538133 0.951833 ] [ 0.097513 0.298167 0.788133 ] [ 0.788133 0.097513 0.298167 ] [ 0.961867 0.048167 0.152487 ] [ 0.902487 0.701833 0.211867 ] [ 0.701833 0.788133 0.597513 ] [ 0.548167 0.652487 0.461867 ] [ 0.451833 0.347513 0.538133 ] [ 0.701833 0.288133 0.402487 ] [ 0.961867 0.548167 0.847513 ] [ 0.711867 0.597513 0.298167 ] [ 0.288133 0.402487 0.701833 ] [ 0.538133 0.548167 0.152487 ] [ 0.711867 0.097513 0.701833 ] [ 0.788133 0.597513 0.701833 ] [ 0.548167 0.847513 0.961867 ] [ 0.461867 0.951833 0.152487 ] [ 0.847513 0.961867 0.548167 ] [ 0.211867 0.402487 0.298167 ] [ 0.652487 0.461867 0.548167 ] [ 0.288133 0.902487 0.298167 ] [ 0.152487 0.461867 0.951833 ] [ 0.152487 0.538133 0.548167 ] [ 0.701833 0.711867 0.097513 ] [ 0.038133 0.451833 0.152487 ] [ 0.097513 0.701833 0.711867 ] [ 0.597513 0.298167 0.711867 ] [ 0.402487 0.298167 0.211867 ] [ 0.902487 0.298167 0.288133 ] [ 0.201833 0.711867 0.402487 ] [ 0.451833 0.847513 0.461867 ] [ 0.298167 0.288133 0.902487 ] [ 0.798167 0.288133 0.597513 ] [ 0.538133 0.451833 0.347513 ] [ 0.298167 0.211867 0.402487 ] [ 0.461867 0.451833 0.847513 ] [ 0.548167 0.152487 0.538133 ] [ 0.402487 0.701833 0.288133 ] [ 0.451833 0.152487 0.038133 ] [ 0.951833 0.152487 0.461867 ] [ 0.711867 0.402487 0.201833 ] [ 0.048167 0.847513 0.538133 ] [ 0.847513 0.461867 0.451833 ] [ 0.847513 0.538133 0.048167 ] [ 0.538133 0.048167 0.847513 ] [ 0.298167 0.711867 0.597513 ] [ 0.597513 0.701833 0.788133 ] [ 0.347513 0.538133 0.451833 ] [ 0.152487 0.038133 0.451833 ] [ 0.597513 0.798167 0.288133 ] [ 0.288133 0.597513 0.798167 ] [ 0.461867 0.548167 0.652487 ] [ 0.402487 0.201833 0.711867 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" 12.4261820152 "source-unit" "angstrom" } }