{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.872794 ] [ 0 0.75 0.127206 ] [ 0.5 0.25 0.622367 ] [ 0.5 0.75 0.377633 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.741794 0.75 0.75382 ] [ 0.741794 0.25 0.24618 ] [ 0.258206 0.25 0.24618 ] [ 0.258206 0.75 0.75382 ] [ 0 0.490545 0.262646 ] [ 0 0.509455 0.737354 ] [ 0 0.990545 0.737354 ] [ 0 0.009455 0.262646 ] [ 0.5 0.49049 0.254179 ] [ 0.5 0.50951 0.745821 ] [ 0.5 0.99049 0.745821 ] [ 0.5 0.00951 0.254179 ] [ 0.770096 0.75 0.507001 ] [ 0.770096 0.25 0.492999 ] [ 0.229904 0.25 0.492999 ] [ 0.229904 0.75 0.507001 ] [ 0.747831 0.75 0.991675 ] [ 0.747831 0.25 0.008325 ] [ 0.252169 0.25 0.008325 ] [ 0.252169 0.75 0.991675 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 6.04535576 "source-unit" "angstrom" } "b" { "source-value" 6.0970812639 "source-unit" "angstrom" } "c" { "source-value" 8.57602643665 "source-unit" "angstrom" } }