{ "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" [ [ 0.710702 0.729182 0.058674 ] [ 0.289298 0.270818 0.941326 ] [ 0.289298 0.229182 0.441326 ] [ 0.710702 0.770818 0.558674 ] [ 0.702508 0.29878 0.212533 ] [ 0.297492 0.79878 0.287467 ] [ 0.702508 0.20122 0.712533 ] [ 0.297492 0.70122 0.787467 ] [ 0.920256 0.198846 0.628371 ] [ 0.243382 0.559258 0.650091 ] [ 0.756618 0.440742 0.349909 ] [ 0.295001 0.907928 0.714851 ] [ 0.295001 0.592072 0.214851 ] [ 0.079744 0.698846 0.871629 ] [ 0.079744 0.801154 0.371629 ] [ 0.920256 0.301154 0.128371 ] [ 0.756618 0.059258 0.849909 ] [ 0.704999 0.407928 0.785149 ] [ 0.243382 0.940742 0.150091 ] [ 0.704999 0.092072 0.285149 ] [ 0.209341 0.10214 0.966939 ] [ 0.761705 0.672536 0.929035 ] [ 0.339187 0.213224 0.813659 ] [ 0.483147 0.282389 0.50419 ] [ 0.238295 0.172536 0.570965 ] [ 0.093002 0.17786 0.38189 ] [ 0.516853 0.782389 0.99581 ] [ 0.093002 0.32214 0.88189 ] [ 0.366052 0.438932 0.917684 ] [ 0.761705 0.827464 0.429035 ] [ 0.660813 0.786776 0.186341 ] [ 0.790659 0.89786 0.033061 ] [ 0.790659 0.60214 0.533061 ] [ 0.209341 0.39786 0.466939 ] [ 0.238295 0.327464 0.070965 ] [ 0.366052 0.061068 0.417684 ] [ 0.483147 0.217611 0.00419 ] [ 0.516853 0.717611 0.49581 ] [ 0.633948 0.938932 0.582316 ] [ 0.660813 0.713224 0.686341 ] [ 0.633948 0.561068 0.082316 ] [ 0.906998 0.82214 0.61811 ] [ 0.906998 0.67786 0.11811 ] [ 0.339187 0.286776 0.313659 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "F" "F" "F" "F" "F" "F" "F" "F" "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" 8.27350551856 "source-unit" "angstrom" } "b" { "source-value" 9.6002116 "source-unit" "angstrom" } "c" { "source-value" 12.392089742 "source-unit" "angstrom" } "beta" { "source-value" 96.8235950107 "source-unit" "degree" } }