{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4mm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.919063 ] [ 0.5 0.5 0.084929 ] [ 0 0 0.419063 ] [ 0 0 0.584929 ] [ 0 0 0.200781 ] [ 0.5 0.5 0.700781 ] [ 0 0 0.006003 ] [ 0.5 0.5 0.506003 ] [ 0 0 0.795429 ] [ 0.5 0.5 0.295429 ] [ 0 0.5 0.998317 ] [ 0 0 0.108629 ] [ 0.5 0.5 0.210611 ] [ 0.5 0 0.998317 ] [ 0 0 0.878919 ] [ 0.5 0 0.498317 ] [ 0.5 0.5 0.608629 ] [ 0 0 0.710611 ] [ 0 0.5 0.498317 ] [ 0.5 0.5 0.378919 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Cu" "Cu" "Hg" "Hg" "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" 3.91053975501 "source-unit" "angstrom" } "c" { "source-value" 24.0548184101 "source-unit" "angstrom" } }