{ "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 0 0 ] [ 0.10722 0.573576 0.843435 ] [ 0.89278 0.073576 0.656565 ] [ 0.89278 0.426424 0.156565 ] [ 0.10722 0.926424 0.343435 ] [ 0.897418 0.424895 0.79169 ] [ 0.102582 0.924895 0.70831 ] [ 0.102582 0.575105 0.20831 ] [ 0.897418 0.075105 0.29169 ] [ 0.38102 0.286279 0.685844 ] [ 0.61898 0.786279 0.814156 ] [ 0.61898 0.713721 0.314156 ] [ 0.38102 0.213721 0.185844 ] [ 0.380678 0.28381 0.503038 ] [ 0.619322 0.78381 0.996962 ] [ 0.619322 0.71619 0.496962 ] [ 0.380678 0.21619 0.003038 ] [ 0.310738 0.760212 0.577192 ] [ 0.689262 0.260212 0.922808 ] [ 0.689262 0.239788 0.422808 ] [ 0.310738 0.739788 0.077192 ] [ 0.002317 0.49917 0.748772 ] [ 0.997683 0.99917 0.751228 ] [ 0.997683 0.50083 0.251228 ] [ 0.002317 0.00083 0.248772 ] [ 0.272121 0.295817 0.567216 ] [ 0.727879 0.795817 0.932784 ] [ 0.727879 0.704183 0.432784 ] [ 0.272121 0.204183 0.067216 ] ] } "species" { "source-value" [ "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.91381545 "source-unit" "angstrom" } "b" { "source-value" 7.2547864 "source-unit" "angstrom" } "c" { "source-value" 8.57493863 "source-unit" "angstrom" } "beta" { "source-value" 111.21122399 "source-unit" "degree" } }