{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.805757 ] [ 0 0.75 0.935994 ] [ 0 0.25 0.064006 ] [ 0 0.75 0.194243 ] [ 0 0.25 0.319033 ] [ 0 0.75 0.438473 ] [ 0 0.25 0.561527 ] [ 0 0.75 0.680967 ] [ 0.5 0.25 0.935631 ] [ 0.5 0.75 0.80777 ] [ 0.5 0.25 0.19223 ] [ 0.5 0.75 0.064369 ] [ 0.5 0.25 0.438958 ] [ 0.5 0.75 0.317118 ] [ 0.5 0.75 0.561042 ] [ 0.5 0.25 0.682882 ] [ 0 0.75 0.806058 ] [ 0 0.25 0.935872 ] [ 0 0.75 0.064128 ] [ 0 0.25 0.193942 ] [ 0 0.75 0.323112 ] [ 0 0.25 0.436701 ] [ 0 0.75 0.563299 ] [ 0 0.25 0.676888 ] [ 0.5 0.001389 0.871379 ] [ 0.5 0.5 0 ] [ 0.5 0.998611 0.128621 ] [ 0.5 0.485596 0.256899 ] [ 0.5 0.999025 0.378466 ] [ 0.5 0.5 0.5 ] [ 0.5 0.000975 0.621534 ] [ 0.5 0.514404 0.743101 ] [ 0.5 0.498611 0.871379 ] [ 0.5 0 0 ] [ 0.5 0.501389 0.128621 ] [ 0.5 0.014404 0.256899 ] [ 0.5 0.500975 0.378466 ] [ 0.5 0.499025 0.621534 ] [ 0.5 0 0.5 ] [ 0.5 0.985596 0.743101 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Ti" "Ti" "Ti" "Ti" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "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" 3.95741221 "source-unit" "angstrom" } "b" { "source-value" 5.61419313 "source-unit" "angstrom" } "c" { "source-value" 22.26581002 "source-unit" "angstrom" } }