{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.181563 0.318437 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.681563 0.181563 0 ] [ 0.318437 0.818437 0 ] [ 0.818437 0.681563 0 ] [ 0.681563 0.818437 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.181563 0.681563 0.5 ] [ 0.818437 0.318437 0.5 ] [ 0.318437 0.181563 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.634471 0.865529 0.157402 ] [ 0.865529 0.365529 0.842598 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.134471 0.634471 0.842598 ] [ 0.365529 0.134471 0.157402 ] [ 0.865529 0.365529 0.157402 ] [ 0.634471 0.865529 0.842598 ] [ 0.134471 0.634471 0.157402 ] [ 0.365529 0.134471 0.842598 ] [ 0.134471 0.365529 0.657402 ] [ 0.365529 0.865529 0.342598 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.634471 0.134471 0.342598 ] [ 0.865529 0.634471 0.657402 ] [ 0.365529 0.865529 0.657402 ] [ 0.134471 0.365529 0.342598 ] [ 0.634471 0.134471 0.657402 ] [ 0.865529 0.634471 0.342598 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "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" 7.40413054 "source-unit" "angstrom" } "c" { "source-value" 11.79786632 "source-unit" "angstrom" } }