{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.169326 0 ] [ 0.835085 0.170279 0.834062 ] [ 0.5 0.146323 0.5 ] [ 0.826355 0.174093 0.326697 ] [ 0.173645 0.174093 0.673303 ] [ 0.164915 0.170279 0.165938 ] [ 0 0.669326 0 ] [ 0.335085 0.670279 0.834062 ] [ 0 0.646323 0.5 ] [ 0.326355 0.674093 0.326697 ] [ 0.673645 0.674093 0.673303 ] [ 0.664915 0.670279 0.165938 ] [ 0.336107 0.980263 0.833874 ] [ 0.267882 0.163706 0.460228 ] [ 0.934859 0.17146 0.12946 ] [ 0.604938 0.16444 0.794275 ] [ 0.395062 0.16444 0.205725 ] [ 0.732118 0.163706 0.539772 ] [ 0.065141 0.17146 0.87054 ] [ 0 0.346263 0.5 ] [ 0.34207 0.361699 0.839814 ] [ 0.15793 0.861699 0.160186 ] [ 0.163893 0.480263 0.166126 ] [ 0.836107 0.480263 0.833874 ] [ 0.767882 0.663706 0.460228 ] [ 0.434859 0.67146 0.12946 ] [ 0.104938 0.66444 0.794275 ] [ 0.895062 0.66444 0.205725 ] [ 0.232118 0.663706 0.539772 ] [ 0.565141 0.67146 0.87054 ] [ 0.5 0.846263 0.5 ] [ 0.84207 0.861699 0.839814 ] [ 0.65793 0.361699 0.160186 ] [ 0.663893 0.980263 0.166126 ] [ 0 0.96621 0.5 ] [ 0.5 0.46621 0.5 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.79794843 "source-unit" "angstrom" } "b" { "source-value" 6.61701127 "source-unit" "angstrom" } "c" { "source-value" 7.11808983 "source-unit" "angstrom" } "beta" { "source-value" 112.38756205 "source-unit" "degree" } }