{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.851893 ] [ 0.5 0.5 0.148107 ] [ 0 0 0 ] [ 0 0 0.275438 ] [ 0 0 0.724562 ] [ 0 0 0.608635 ] [ 0 0 0.391365 ] [ 0.5 0 0.751248 ] [ 0 0.5 0.751248 ] [ 0.5 0 0.248752 ] [ 0 0.5 0.248752 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.126958 ] [ 0 0 0.873042 ] ] } "species" { "source-value" [ "Cs" "Ca" "Ca" "Ta" "Ta" "Ta" "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" 3.950634 "source-unit" "angstrom" } "c" { "source-value" 15.51355158 "source-unit" "angstrom" } }