{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccme" } "basis-atom-coordinates" { "source-value" [ [ 0 0.832499 0.5 ] [ 0.5 0.167501 0 ] [ 0.5 0.832499 0 ] [ 0 0.167501 0.5 ] [ 0.5 0.332499 0.5 ] [ 0 0.667501 0 ] [ 0 0.332499 0 ] [ 0.5 0.667501 0.5 ] [ 0.643451 0 0.356226 ] [ 0.143451 0 0.143774 ] [ 0.356549 0 0.643774 ] [ 0.856549 0 0.856226 ] [ 0.143451 0.5 0.356226 ] [ 0.643451 0.5 0.143774 ] [ 0.856549 0.5 0.643774 ] [ 0.356549 0.5 0.856226 ] [ 0.755298 0.75 0.25 ] [ 0.244702 0.75 0.75 ] [ 0.244702 0.25 0.75 ] [ 0.755298 0.25 0.25 ] [ 0.255298 0.25 0.25 ] [ 0.744702 0.25 0.75 ] [ 0.744702 0.75 0.75 ] [ 0.255298 0.75 0.25 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.00157798 "source-unit" "angstrom" } "b" { "source-value" 13.47814894 "source-unit" "angstrom" } "c" { "source-value" 5.99863588 "source-unit" "angstrom" } }