{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0.25 0.75 0 ] [ 0.25 0.25 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.162112 0.5 0.180995 ] [ 0.402933 0.250636 0.304985 ] [ 0.902933 0.249364 0.304985 ] [ 0.097067 0.249364 0.695015 ] [ 0.597067 0.250636 0.695015 ] [ 0.337888 0 0.819005 ] [ 0.662112 0 0.180995 ] [ 0.902933 0.750636 0.304985 ] [ 0.402933 0.749364 0.304985 ] [ 0.597067 0.749364 0.695015 ] [ 0.097067 0.750636 0.695015 ] [ 0.837888 0.5 0.819005 ] [ 0.148013 0 0.200171 ] [ 0.351987 0.5 0.799829 ] [ 0.648013 0.5 0.200171 ] [ 0.851987 0 0.799829 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.39911124 "source-unit" "angstrom" } "b" { "source-value" 6.03896502 "source-unit" "angstrom" } "c" { "source-value" 4.69974849 "source-unit" "angstrom" } "beta" { "source-value" 93.71482446 "source-unit" "degree" } }