{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.576674 0.75 0.875 ] [ 0.75 0.076674 0.625 ] [ 0.25 0.923326 0.625 ] [ 0.423326 0.25 0.875 ] [ 0.076674 0.25 0.375 ] [ 0.25 0.576674 0.125 ] [ 0.75 0.423326 0.125 ] [ 0.923326 0.75 0.375 ] [ 0.269945 0.25 0.875 ] [ 0.730055 0.75 0.875 ] [ 0.75 0.230055 0.625 ] [ 0.25 0.769945 0.625 ] [ 0.769945 0.75 0.375 ] [ 0.230055 0.25 0.375 ] [ 0.25 0.730055 0.125 ] [ 0.75 0.269945 0.125 ] [ 0.170727 0.935724 0.93015 ] [ 0.564276 0.670727 0.56985 ] [ 0.435724 0.329273 0.56985 ] [ 0.829273 0.064276 0.93015 ] [ 0.354697 0.06493 0.722734 ] [ 0.43507 0.854697 0.777266 ] [ 0.56493 0.145303 0.777266 ] [ 0.645303 0.93507 0.722734 ] [ 0.145303 0.06493 0.527266 ] [ 0.854697 0.93507 0.527266 ] [ 0.43507 0.645303 0.972734 ] [ 0.56493 0.354697 0.972734 ] [ 0.435724 0.170727 0.18015 ] [ 0.329273 0.935724 0.31985 ] [ 0.670727 0.064276 0.31985 ] [ 0.564276 0.829273 0.18015 ] [ 0.670727 0.435724 0.43015 ] [ 0.064276 0.170727 0.06985 ] [ 0.935724 0.829273 0.06985 ] [ 0.329273 0.564276 0.43015 ] [ 0.854697 0.56493 0.222734 ] [ 0.93507 0.354697 0.277266 ] [ 0.06493 0.645303 0.277266 ] [ 0.145303 0.43507 0.222734 ] [ 0.645303 0.56493 0.027266 ] [ 0.354697 0.43507 0.027266 ] [ 0.93507 0.145303 0.472734 ] [ 0.06493 0.854697 0.472734 ] [ 0.935724 0.670727 0.68015 ] [ 0.829273 0.435724 0.81985 ] [ 0.170727 0.564276 0.81985 ] [ 0.064276 0.329273 0.68015 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "U" "U" "U" "U" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.8570558851 "source-unit" "angstrom" } "c" { "source-value" 5.8675638488 "source-unit" "angstrom" } }