{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.336507 0.450091 0.82199 ] [ 0.663493 0.549909 0.17801 ] [ 0.5 0 0.5 ] [ 0.163493 0.950091 0.17801 ] [ 0.836507 0.049909 0.82199 ] [ 0.455399 0.80541 0.262335 ] [ 0.955399 0.69459 0.262335 ] [ 0.044601 0.30541 0.737665 ] [ 0.544601 0.19459 0.737665 ] [ 0.808746 0.801194 0.616104 ] [ 0.127632 0.812337 0.935222 ] [ 0.627632 0.687663 0.935222 ] [ 0.308746 0.698806 0.616104 ] [ 0.691254 0.301194 0.383896 ] [ 0.372368 0.312337 0.064778 ] [ 0.872368 0.187663 0.064778 ] [ 0.191254 0.198806 0.383896 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" 5.77259862 "source-unit" "angstrom" } "b" { "source-value" 4.8401618 "source-unit" "angstrom" } "c" { "source-value" 7.87639502 "source-unit" "angstrom" } "beta" { "source-value" 94.92479851 "source-unit" "degree" } }