{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.890792 0.390792 0.25 ] [ 0.890792 0.390792 0.75 ] [ 0.11057 0.73447 0 ] [ 0.26553 0.11057 0 ] [ 0.609208 0.890792 0.75 ] [ 0.609208 0.109208 0.25 ] [ 0.73447 0.11057 0 ] [ 0.88943 0.26553 0 ] [ 0.11057 0.26553 0 ] [ 0.609208 0.109208 0.75 ] [ 0.609208 0.890792 0.25 ] [ 0.73447 0.88943 0 ] [ 0.26553 0.88943 0 ] [ 0.890792 0.609208 0.25 ] [ 0.890792 0.609208 0.75 ] [ 0.88943 0.73447 0 ] [ 0.390792 0.890792 0.75 ] [ 0.390792 0.890792 0.25 ] [ 0.61057 0.23447 0.5 ] [ 0.76553 0.61057 0.5 ] [ 0.109208 0.390792 0.25 ] [ 0.109208 0.609208 0.75 ] [ 0.23447 0.61057 0.5 ] [ 0.38943 0.76553 0.5 ] [ 0.61057 0.76553 0.5 ] [ 0.109208 0.609208 0.25 ] [ 0.109208 0.390792 0.75 ] [ 0.23447 0.38943 0.5 ] [ 0.76553 0.38943 0.5 ] [ 0.390792 0.109208 0.75 ] [ 0.390792 0.109208 0.25 ] [ 0.38943 0.23447 0.5 ] [ 0.760265 0 0 ] [ 0.137738 0.674156 0.872149 ] [ 0 0.374123 0.289427 ] [ 0 0.625877 0.710573 ] [ 0.325844 0.862262 0.872149 ] [ 0.168279 0.831721 0 ] [ 0.325844 0.137738 0.127851 ] [ 0.862262 0.325844 0.872149 ] [ 0 0.374123 0.710573 ] [ 0.674156 0.137738 0.872149 ] [ 0.674156 0.862262 0.127851 ] [ 0.137738 0.674156 0.127851 ] [ 0 0.760265 0 ] [ 0.239735 0 0 ] [ 0.625877 0 0.710573 ] [ 0.325844 0.862262 0.127851 ] [ 0.625877 0 0.289427 ] [ 0.831721 0.168279 0 ] [ 0.862262 0.674156 0.127851 ] [ 0.137738 0.325844 0.872149 ] [ 0 0.239735 0 ] [ 0.168279 0.168279 0 ] [ 0.862262 0.325844 0.127851 ] [ 0.374123 0 0.289427 ] [ 0.674156 0.862262 0.872149 ] [ 0.137738 0.325844 0.127851 ] [ 0.325844 0.137738 0.872149 ] [ 0.674156 0.137738 0.127851 ] [ 0.862262 0.674156 0.872149 ] [ 0.831721 0.831721 0 ] [ 0 0.625877 0.289427 ] [ 0.374123 0 0.710573 ] [ 0.260265 0.5 0.5 ] [ 0.637738 0.174156 0.372149 ] [ 0.5 0.874123 0.789427 ] [ 0.5 0.125877 0.210573 ] [ 0.825844 0.362262 0.372149 ] [ 0.668279 0.331721 0.5 ] [ 0.825844 0.637738 0.627851 ] [ 0.362262 0.825844 0.372149 ] [ 0.5 0.874123 0.210573 ] [ 0.174156 0.637738 0.372149 ] [ 0.174156 0.362262 0.627851 ] [ 0.637738 0.174156 0.627851 ] [ 0.5 0.260265 0.5 ] [ 0.739735 0.5 0.5 ] [ 0.125877 0.5 0.210573 ] [ 0.825844 0.362262 0.627851 ] [ 0.125877 0.5 0.789427 ] [ 0.331721 0.668279 0.5 ] [ 0.362262 0.174156 0.627851 ] [ 0.637738 0.825844 0.372149 ] [ 0.5 0.739735 0.5 ] [ 0.668279 0.668279 0.5 ] [ 0.362262 0.825844 0.627851 ] [ 0.874123 0.5 0.789427 ] [ 0.174156 0.362262 0.372149 ] [ 0.637738 0.825844 0.627851 ] [ 0.825844 0.637738 0.372149 ] [ 0.174156 0.637738 0.627851 ] [ 0.362262 0.174156 0.372149 ] [ 0.331721 0.331721 0.5 ] [ 0.5 0.125877 0.789427 ] [ 0.874123 0.5 0.210573 ] ] } "species" { "source-value" [ "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.2965010829 "source-unit" "angstrom" } "c" { "source-value" 10.3361813966 "source-unit" "angstrom" } }