{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.98522 0.058045 0.25 ] [ 0.48522 0.441955 0.75 ] [ 0.51478 0.558045 0.25 ] [ 0.01478 0.941955 0.75 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.614459 0.04289 0.75 ] [ 0.1953 0.196716 0.940495 ] [ 0.1953 0.196716 0.559505 ] [ 0.6953 0.303284 0.059505 ] [ 0.6953 0.303284 0.440495 ] [ 0.114459 0.45711 0.25 ] [ 0.885541 0.54289 0.75 ] [ 0.3047 0.696716 0.559505 ] [ 0.3047 0.696716 0.940495 ] [ 0.8047 0.803284 0.440495 ] [ 0.8047 0.803284 0.059505 ] [ 0.385541 0.95711 0.25 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Sc" "Sc" "Sc" "Sc" "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" 5.63649154 "source-unit" "angstrom" } "b" { "source-value" 5.83766135 "source-unit" "angstrom" } "c" { "source-value" 8.0670031 "source-unit" "angstrom" } }