{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0.5 ] [ 0.270397 0 0.5 ] [ 0.729603 0 0.5 ] [ 0.770397 0.5 0.5 ] [ 0.229603 0.5 0.5 ] [ 0.5 0.876788 0 ] [ 0.5 0.123212 0 ] [ 0 0.87472 0 ] [ 0 0.12528 0 ] [ 0 0.376788 0 ] [ 0 0.623212 0 ] [ 0.5 0.37472 0 ] [ 0.5 0.62528 0 ] [ 0.5 0.116907 0.5 ] [ 0 0.092031 0.5 ] [ 0.5 0.883093 0.5 ] [ 0.759392 0.895699 0 ] [ 0 0.247543 0 ] [ 0.240608 0.104301 0 ] [ 0.240608 0.895699 0 ] [ 0 0.752457 0 ] [ 0 0.907969 0.5 ] [ 0.759392 0.104301 0 ] [ 0.5 0 0 ] [ 0 0.616907 0.5 ] [ 0.5 0.592031 0.5 ] [ 0 0.383093 0.5 ] [ 0.259392 0.395699 0 ] [ 0.5 0.747543 0 ] [ 0.740608 0.604301 0 ] [ 0.740608 0.395699 0 ] [ 0.5 0.252457 0 ] [ 0.5 0.407969 0.5 ] [ 0.259392 0.604301 0 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 8.08873892 "source-unit" "angstrom" } "b" { "source-value" 15.80985333 "source-unit" "angstrom" } "c" { "source-value" 3.96736644 "source-unit" "angstrom" } }