{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.229007 0.75 ] [ 0.5 0.770993 0.25 ] [ 0 0.729007 0.75 ] [ 0 0.270993 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.150293 0.55252 ] [ 0 0.849707 0.44748 ] [ 0 0.849707 0.05252 ] [ 0 0.150293 0.94748 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.959665 0.75 ] [ 0 0.040335 0.25 ] [ 0.5 0.650293 0.55252 ] [ 0.5 0.349707 0.44748 ] [ 0.5 0.349707 0.05252 ] [ 0.5 0.650293 0.94748 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.459665 0.75 ] [ 0.5 0.540335 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "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" 3.9971163 "source-unit" "angstrom" } "b" { "source-value" 12.37725002 "source-unit" "angstrom" } "c" { "source-value" 7.75559575 "source-unit" "angstrom" } }