{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.875 ] [ 0 0.25 0.625 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0 0.75 0.875 ] [ 0.5 0.75 0.625 ] [ 0.5 0.25 0.375 ] [ 0.244273 0.594343 0.961103 ] [ 0.155657 0.494273 0.211103 ] [ 0.844343 0.005727 0.211103 ] [ 0.755727 0.905657 0.961103 ] [ 0.244273 0.094343 0.038897 ] [ 0.155657 0.994273 0.788897 ] [ 0.844343 0.505727 0.788897 ] [ 0.755727 0.405657 0.038897 ] [ 0.744273 0.094343 0.461103 ] [ 0.655657 0.994273 0.711103 ] [ 0.344343 0.505727 0.711103 ] [ 0.255727 0.405657 0.461103 ] [ 0.744273 0.594343 0.538897 ] [ 0.655657 0.494273 0.288897 ] [ 0.344343 0.005727 0.288897 ] [ 0.255727 0.905657 0.538897 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Mo" "Mo" "Mo" "Mo" "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" 5.25495450216 "source-unit" "angstrom" } "c" { "source-value" 11.4133194502 "source-unit" "angstrom" } }