{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4m2" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.917335 ] [ 0.5 0.5 0.082665 ] [ 0 0 0.417335 ] [ 0 0 0.582665 ] [ 0 0 0 ] [ 0 0 0.153842 ] [ 0 0 0.846158 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.653842 ] [ 0.5 0.5 0.346158 ] [ 0 0 0.070909 ] [ 0 0.5 0.999886 ] [ 0 0.5 0.138004 ] [ 0 0 0.21848 ] [ 0.5 0 0.861996 ] [ 0 0 0.78152 ] [ 0 0 0.929091 ] [ 0.5 0 0.000114 ] [ 0.5 0 0.139341 ] [ 0 0.5 0.860659 ] [ 0.5 0.5 0.570909 ] [ 0.5 0 0.499886 ] [ 0.5 0 0.638004 ] [ 0.5 0.5 0.71848 ] [ 0 0.5 0.361996 ] [ 0.5 0.5 0.28152 ] [ 0.5 0.5 0.429091 ] [ 0 0.5 0.500114 ] [ 0 0.5 0.639341 ] [ 0.5 0 0.360659 ] ] } "species" { "source-value" [ "Li" "Li" "Ca" "Ca" "Ca" "Ca" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "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" 3.9393733 "source-unit" "angstrom" } "c" { "source-value" 27.81379318 "source-unit" "angstrom" } }