{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.244614 0.25 ] [ 0.5 0.755386 0.75 ] [ 0 0.744614 0.25 ] [ 0 0.255386 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.031582 0.75 ] [ 0.5 0.968418 0.25 ] [ 0 0.531582 0.75 ] [ 0 0.468418 0.25 ] [ 0 0.934173 0.75 ] [ 0 0.065827 0.25 ] [ 0.5 0.130248 0.561992 ] [ 0.5 0.130248 0.938008 ] [ 0.5 0.869752 0.061992 ] [ 0.5 0.869752 0.438008 ] [ 0.5 0.434173 0.75 ] [ 0.5 0.565827 0.25 ] [ 0 0.630248 0.561992 ] [ 0 0.630248 0.938008 ] [ 0 0.369752 0.061992 ] [ 0 0.369752 0.438008 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Er" "Er" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.00443502 "source-unit" "angstrom" } "b" { "source-value" 13.5877955 "source-unit" "angstrom" } "c" { "source-value" 10.17968177 "source-unit" "angstrom" } }