{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0 0.875 ] [ 0.75 0 0.125 ] [ 0.75 0.5 0.375 ] [ 0.25 0.5 0.625 ] [ 0.75 0.5 0.875 ] [ 0.25 0.5 0.125 ] [ 0.25 0 0.375 ] [ 0.75 0 0.625 ] [ 0.75 0.316815 0.054925 ] [ 0.933185 0 0.804925 ] [ 0.066815 0.5 0.304925 ] [ 0.25 0.183185 0.554925 ] [ 0.066815 0 0.195075 ] [ 0.25 0.683185 0.945075 ] [ 0.75 0.816815 0.445075 ] [ 0.933185 0.5 0.695075 ] [ 0.25 0.816815 0.554925 ] [ 0.433185 0.5 0.304925 ] [ 0.566815 0 0.804925 ] [ 0.75 0.683185 0.054925 ] [ 0.566815 0.5 0.695075 ] [ 0.75 0.183185 0.445075 ] [ 0.25 0.316815 0.945075 ] [ 0.433185 0 0.195075 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Si" "Si" "Si" "Si" "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" 6.70785190731 "source-unit" "angstrom" } "c" { "source-value" 6.04075226705 "source-unit" "angstrom" } }