{ "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" [ [ 0.815378 0.505011 0.665607 ] [ 0.184622 0.005011 0.334393 ] [ 0.184622 0.494989 0.334393 ] [ 0.815378 0.994989 0.665607 ] [ 0.664765 0.75 0.031723 ] [ 0.335235 0.25 0.968277 ] [ 0.589682 0.139239 0.248508 ] [ 0.410318 0.639239 0.751492 ] [ 0.410318 0.860761 0.751492 ] [ 0.589682 0.360761 0.248508 ] [ 0.7193 0.75 0.359255 ] [ 0.2807 0.25 0.640745 ] [ 0.159702 0.75 0.008089 ] [ 0.840298 0.25 0.991911 ] [ 0.503962 0.75 0.777239 ] [ 0.496038 0.25 0.222761 ] [ 0.695596 0.415647 0.982771 ] [ 0.304404 0.915647 0.017229 ] [ 0.304404 0.584353 0.017229 ] [ 0.695596 0.084353 0.982771 ] [ 0.014725 0.25 0.120637 ] [ 0.985275 0.75 0.879363 ] [ 0.069478 0.25 0.535015 ] [ 0.930522 0.75 0.464985 ] [ 0.463094 0.25 0.569829 ] [ 0.536906 0.75 0.430171 ] [ 0.291986 0.083788 0.733303 ] [ 0.708014 0.583788 0.266697 ] [ 0.708014 0.916212 0.266697 ] [ 0.291986 0.416212 0.733303 ] [ 0.945959 0.25 0.871845 ] [ 0.054041 0.75 0.128155 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ca" "Ca" "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" 6.33497786514 "source-unit" "angstrom" } "b" { "source-value" 7.21284788 "source-unit" "angstrom" } "c" { "source-value" 9.92538561743 "source-unit" "angstrom" } "beta" { "source-value" 103.610817145 "source-unit" "degree" } }