{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.292474 0.657364 ] [ 0.5 0.707526 0.342636 ] [ 0.5 0.792474 0.842636 ] [ 0.5 0.207526 0.157364 ] [ 0 0.219013 0.922188 ] [ 0 0.780987 0.077812 ] [ 0 0.719013 0.577812 ] [ 0 0.280987 0.422188 ] [ 0 0.001642 0.280017 ] [ 0 0.998358 0.719983 ] [ 0 0.501642 0.219983 ] [ 0 0.498358 0.780017 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.117493 0.876525 ] [ 0.5 0.882507 0.123475 ] [ 0.5 0.617493 0.623475 ] [ 0.5 0.382507 0.376525 ] [ 0 0.358918 0.573257 ] [ 0 0.641082 0.426743 ] [ 0 0.858918 0.926743 ] [ 0 0.141082 0.073257 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "S" "S" "S" "S" "S" "S" "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" 3.95291891 "source-unit" "angstrom" } "b" { "source-value" 6.84262692 "source-unit" "angstrom" } "c" { "source-value" 14.78281261 "source-unit" "angstrom" } }