{ "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 0.803828 ] [ 0.5 0.5 0.196172 ] [ 0.5 0.5 0.5 ] [ 0 0 0.366091 ] [ 0 0 0.633909 ] [ 0 0 0 ] [ 0.5 0 0.380828 ] [ 0 0 0.149469 ] [ 0.5 0 0.619172 ] [ 0 0.5 0.619172 ] [ 0 0.5 0.380828 ] [ 0 0 0.850531 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ho" "Cu" "Cu" "Cu" "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" 3.88097169501 "source-unit" "angstrom" } "c" { "source-value" 12.12715323 "source-unit" "angstrom" } }