{ "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" [ [ 0.876216 0.802023 0.454042 ] [ 0.623784 0.302023 0.545958 ] [ 0.29216 0.379008 0.086133 ] [ 0.376216 0.697977 0.454042 ] [ 0.79216 0.120992 0.086133 ] [ 0.70784 0.620992 0.913867 ] [ 0.20784 0.879008 0.913867 ] [ 0.123784 0.197977 0.545958 ] [ 0.791997 0.451642 0.266351 ] [ 0.208003 0.548358 0.733649 ] [ 0.291997 0.048358 0.266351 ] [ 0.017129 0.603138 0.212919 ] [ 0.482871 0.103138 0.787081 ] [ 0.982871 0.396862 0.787081 ] [ 0.517129 0.896862 0.212919 ] [ 0.708003 0.951642 0.733649 ] [ 0.659683 0.412156 0.116362 ] [ 0.828161 0.03623 0.621923 ] [ 0.328161 0.46377 0.621923 ] [ 0.171839 0.96377 0.378077 ] [ 0.379913 0.201577 0.337937 ] [ 0.671839 0.53623 0.378077 ] [ 0.120087 0.701577 0.662063 ] [ 0.620087 0.798423 0.662063 ] [ 0.840317 0.912156 0.883638 ] [ 0.340317 0.587844 0.883638 ] [ 0.159683 0.087844 0.116362 ] [ 0.879913 0.298423 0.337937 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "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" 6.52238155684 "source-unit" "angstrom" } "b" { "source-value" 8.24209852 "source-unit" "angstrom" } "c" { "source-value" 8.62056325964 "source-unit" "angstrom" } "beta" { "source-value" 97.3366784869 "source-unit" "degree" } }