{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.901606 0.083372 0.583006 ] [ 0.098394 0.083372 0.916994 ] [ 0.214313 0.41811 0.310612 ] [ 0.785687 0.41811 0.189388 ] [ 0.785687 0.58189 0.689388 ] [ 0.214313 0.58189 0.810612 ] [ 0.901606 0.916628 0.083006 ] [ 0.098394 0.916628 0.416994 ] [ 0 0.567225 0.75 ] [ 0 0.432775 0.25 ] [ 0.401606 0.583372 0.583006 ] [ 0.598394 0.583372 0.916994 ] [ 0.714313 0.91811 0.310612 ] [ 0.285687 0.91811 0.189388 ] [ 0.285687 0.08189 0.689388 ] [ 0.714313 0.08189 0.810612 ] [ 0.401606 0.416628 0.083006 ] [ 0.598394 0.416628 0.416994 ] [ 0.5 0.067225 0.75 ] [ 0.5 0.932775 0.25 ] [ 0.113057 0.314468 0.578711 ] [ 0.886943 0.314468 0.921289 ] [ 0.886943 0.685532 0.421289 ] [ 0.113057 0.685532 0.078711 ] [ 0.613057 0.814468 0.578711 ] [ 0.386943 0.814468 0.921289 ] [ 0.386943 0.185532 0.421289 ] [ 0.613057 0.185532 0.078711 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.6025883928 "source-unit" "angstrom" } "b" { "source-value" 4.5073217537 "source-unit" "angstrom" } "c" { "source-value" 4.9896263375 "source-unit" "angstrom" } "beta" { "source-value" 97.5748202057 "source-unit" "degree" } }