{ "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" [ [ 0.566125 0.313101 0.781418 ] [ 0.433875 0.813101 0.718582 ] [ 0.566125 0.186899 0.281418 ] [ 0.433875 0.686899 0.218582 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.878175 0.659423 0.94999 ] [ 0.121825 0.159423 0.55001 ] [ 0.878175 0.840577 0.44999 ] [ 0.121825 0.340577 0.05001 ] [ 0.094471 0.772284 0.967042 ] [ 0.719151 0.598426 0.940272 ] [ 0.293504 0.070039 0.919005 ] [ 0.849444 0.005251 0.799353 ] [ 0.150556 0.505251 0.700647 ] [ 0.706496 0.570039 0.580995 ] [ 0.280849 0.098426 0.559728 ] [ 0.905529 0.272284 0.532958 ] [ 0.094471 0.727716 0.467042 ] [ 0.719151 0.901574 0.440272 ] [ 0.293504 0.429961 0.419005 ] [ 0.849444 0.494749 0.299353 ] [ 0.150556 0.994749 0.200647 ] [ 0.706496 0.929961 0.080995 ] [ 0.280849 0.401574 0.059728 ] [ 0.905529 0.227716 0.032958 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Cr" "Cr" "H" "H" "H" "H" "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" 5.34859489 "source-unit" "angstrom" } "b" { "source-value" 8.1011638 "source-unit" "angstrom" } "c" { "source-value" 8.42657006 "source-unit" "angstrom" } "beta" { "source-value" 92.67195892 "source-unit" "degree" } }