{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0.987534 0.25 0.73972 ] [ 0.512466 0.25 0.23972 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.487534 0.75 0.76028 ] [ 0.012466 0.75 0.26028 ] [ 0.831141 0.25 0.924018 ] [ 0.668859 0.25 0.424018 ] [ 0.331141 0.75 0.575982 ] [ 0.168859 0.75 0.075982 ] [ 0.739153 0.75 0.415382 ] [ 0.733203 0.007313 0.663426 ] [ 0.733203 0.492687 0.663426 ] [ 0.766797 0.492687 0.163426 ] [ 0.766797 0.007313 0.163426 ] [ 0.760847 0.75 0.915382 ] [ 0.239153 0.25 0.084618 ] [ 0.233203 0.507313 0.836574 ] [ 0.233203 0.992687 0.836574 ] [ 0.266797 0.992687 0.336574 ] [ 0.266797 0.507313 0.336574 ] [ 0.260847 0.25 0.584618 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.93965198 "source-unit" "angstrom" } "b" { "source-value" 6.05150119 "source-unit" "angstrom" } "c" { "source-value" 10.52827959 "source-unit" "angstrom" } }