{ "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" [ [ 0.5 0.5 0.932636 ] [ 0.5 0.5 0.067364 ] [ 0.5 0.5 0.800281 ] [ 0.5 0.5 0.199719 ] [ 0 0 0.432636 ] [ 0 0 0.567364 ] [ 0 0 0.300281 ] [ 0 0 0.699719 ] [ 0 0 0 ] [ 0 0 0.856829 ] [ 0 0 0.143171 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.356829 ] [ 0.5 0.5 0.643171 ] [ 0 0.5 0.860596 ] [ 0.5 0 0.139404 ] [ 0 0.5 0.139404 ] [ 0.5 0 0.860596 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.213109 ] [ 0 0 0.929503 ] [ 0 0 0.070497 ] [ 0 0 0.786891 ] [ 0.5 0 0.360596 ] [ 0 0.5 0.639404 ] [ 0.5 0 0.639404 ] [ 0 0.5 0.360596 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.713109 ] [ 0.5 0.5 0.429503 ] [ 0.5 0.5 0.570497 ] [ 0.5 0.5 0.286891 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.0488699506 "source-unit" "angstrom" } "c" { "source-value" 35.9261836691 "source-unit" "angstrom" } }