{ "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 0 ] [ 0.188185 0.986892 0.192261 ] [ 0.372861 0.028048 0.399103 ] [ 0.627139 0.971952 0.600897 ] [ 0.811815 0.013108 0.807739 ] [ 0.627139 0.528048 0.100897 ] [ 0 0.5 0.5 ] [ 0.811815 0.486892 0.307739 ] [ 0.188185 0.513108 0.692261 ] [ 0.372861 0.471952 0.899103 ] [ 0.069314 0.176445 0.895312 ] [ 0.930686 0.676445 0.604688 ] [ 0.069314 0.323555 0.395312 ] [ 0.930686 0.823555 0.104688 ] [ 0.32765 0.213239 0.110075 ] [ 0.484015 0.202634 0.290007 ] [ 0.693381 0.196533 0.498907 ] [ 0.91214 0.195913 0.707846 ] [ 0.306619 0.696533 0.001093 ] [ 0.515985 0.702634 0.209993 ] [ 0.67235 0.713239 0.389925 ] [ 0.08786 0.695913 0.792154 ] [ 0.693381 0.303467 0.998907 ] [ 0.91214 0.304087 0.207846 ] [ 0.32765 0.286761 0.610075 ] [ 0.484015 0.297366 0.790007 ] [ 0.306619 0.803467 0.501093 ] [ 0.08786 0.804087 0.292154 ] [ 0.67235 0.786761 0.889925 ] [ 0.515985 0.797366 0.709993 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" 4.82021243 "source-unit" "angstrom" } "b" { "source-value" 4.82402673 "source-unit" "angstrom" } "c" { "source-value" 16.72847611 "source-unit" "angstrom" } "beta" { "source-value" 106.22611819 "source-unit" "degree" } }