{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.071309 0.064304 ] [ 0.75 0.122384 0.791634 ] [ 0.25 0.219787 0.453737 ] [ 0.25 0.280213 0.953737 ] [ 0.75 0.377616 0.291634 ] [ 0.75 0.428691 0.564304 ] [ 0.25 0.571309 0.435696 ] [ 0.25 0.622384 0.708366 ] [ 0.75 0.719787 0.046263 ] [ 0.75 0.780213 0.546263 ] [ 0.25 0.877616 0.208366 ] [ 0.25 0.928691 0.935696 ] [ 0.75 0.106605 0.543056 ] [ 0.25 0.181943 0.204676 ] [ 0.25 0.318057 0.704676 ] [ 0.75 0.393395 0.043056 ] [ 0.25 0.606605 0.956944 ] [ 0.75 0.681943 0.295324 ] [ 0.75 0.818057 0.795324 ] [ 0.25 0.893395 0.456944 ] [ 0.002137 0.114522 0.921197 ] [ 0.497863 0.114522 0.921197 ] [ 0.002137 0.385478 0.421197 ] [ 0.497863 0.385478 0.421197 ] [ 0.997863 0.614522 0.578803 ] [ 0.502137 0.614522 0.578803 ] [ 0.997863 0.885478 0.078803 ] [ 0.502137 0.885478 0.078803 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 6.47916734 "source-unit" "angstrom" } "b" { "source-value" 11.05707274 "source-unit" "angstrom" } "c" { "source-value" 13.7973825 "source-unit" "angstrom" } }