{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.430973 0.75 0.284539 ] [ 0.569027 0.25 0.715461 ] [ 0.084222 0.25 0.732621 ] [ 0.915778 0.75 0.267379 ] [ 0.181861 0.25 0.030209 ] [ 0.818139 0.75 0.969791 ] [ 0.968578 0.25 0.995594 ] [ 0.031422 0.75 0.004406 ] [ 0.669772 0.25 0.143199 ] [ 0.330228 0.75 0.856801 ] [ 0.834899 0.75 0.611761 ] [ 0.165101 0.25 0.388239 ] [ 0.731533 0.477942 0.238956 ] [ 0.268467 0.977942 0.761044 ] [ 0.268467 0.522058 0.761044 ] [ 0.731533 0.022058 0.238956 ] [ 0.479746 0.25 0.111157 ] [ 0.520254 0.75 0.888843 ] [ 0.750993 0.25 0.013049 ] [ 0.249007 0.75 0.986951 ] [ 0.11061 0.477746 0.29345 ] [ 0.88939 0.977746 0.70655 ] [ 0.88939 0.522254 0.70655 ] [ 0.11061 0.022254 0.29345 ] [ 0.067084 0.25 0.510372 ] [ 0.932916 0.75 0.489628 ] [ 0.354186 0.25 0.436523 ] [ 0.645814 0.75 0.563477 ] [ 0.076974 0.25 0.953338 ] [ 0.923026 0.75 0.046662 ] ] } "species" { "source-value" [ "K" "K" "Ti" "Ti" "H" "H" "H" "H" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "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" 7.80046635076 "source-unit" "angstrom" } "b" { "source-value" 5.32421987 "source-unit" "angstrom" } "c" { "source-value" 9.29958813678 "source-unit" "angstrom" } "beta" { "source-value" 101.168469039 "source-unit" "degree" } }