{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.140393 0.633596 0.86379 ] [ 0.640393 0.866404 0.13621 ] [ 0.859607 0.633596 0.63621 ] [ 0.359607 0.866404 0.36379 ] [ 0.859607 0.366404 0.13621 ] [ 0.359607 0.133596 0.86379 ] [ 0.140393 0.366404 0.36379 ] [ 0.640393 0.133596 0.63621 ] [ 0 0.011164 0.25 ] [ 0.5 0.488836 0.75 ] [ 0 0.988836 0.75 ] [ 0.5 0.511164 0.25 ] [ 0.162794 0.67117 0.15444 ] [ 0.662794 0.82883 0.84556 ] [ 0.837206 0.67117 0.34556 ] [ 0.337206 0.82883 0.65444 ] [ 0.837206 0.32883 0.84556 ] [ 0.337206 0.17117 0.15444 ] [ 0.162794 0.32883 0.65444 ] [ 0.662794 0.17117 0.34556 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.06556238 "source-unit" "angstrom" } "b" { "source-value" 6.07229832 "source-unit" "angstrom" } "c" { "source-value" 9.48355178 "source-unit" "angstrom" } }