{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.761405 0.708989 0 ] [ 0.291011 0.761405 0 ] [ 0.708989 0.238595 0 ] [ 0.238595 0.291011 0 ] [ 0.5 0.5 0.764498 ] [ 0.5 0.5 0.235502 ] [ 0.261405 0.208989 0.5 ] [ 0.791011 0.261405 0.5 ] [ 0.208989 0.738595 0.5 ] [ 0.738595 0.791011 0.5 ] [ 0 0 0.264498 ] [ 0 0 0.735502 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Ta" "Ta" "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" 6.02546379055 "source-unit" "angstrom" } "c" { "source-value" 8.56648691895 "source-unit" "angstrom" } }