{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.122647 0.243945 0.516397 ] [ 0.278188 0.0554 0.213034 ] [ 0.721812 0.0554 0.286966 ] [ 0.877353 0.243945 0.983603 ] [ 0.278188 0.9446 0.713034 ] [ 0.721812 0.9446 0.786966 ] [ 0.122647 0.756055 0.016397 ] [ 0.877353 0.756055 0.483603 ] [ 0.622647 0.743945 0.516397 ] [ 0.778188 0.5554 0.213034 ] [ 0.221812 0.5554 0.286966 ] [ 0.377353 0.743945 0.983603 ] [ 0.778188 0.4446 0.713034 ] [ 0.221812 0.4446 0.786966 ] [ 0.622647 0.256055 0.016397 ] [ 0.377353 0.256055 0.483603 ] [ 0.044979 0.032278 0.139334 ] [ 0 0.723023 0.25 ] [ 0.093317 0.388747 0.012078 ] [ 0.955021 0.032278 0.360666 ] [ 0.906683 0.388747 0.487922 ] [ 0 0.276977 0.75 ] [ 0.044979 0.967722 0.639334 ] [ 0.093317 0.611253 0.512078 ] [ 0.906683 0.611253 0.987922 ] [ 0.955021 0.967722 0.860666 ] [ 0.544979 0.532278 0.139334 ] [ 0.5 0.223023 0.25 ] [ 0.593317 0.888747 0.012078 ] [ 0.455021 0.532278 0.360666 ] [ 0.406683 0.888747 0.487922 ] [ 0.5 0.776977 0.75 ] [ 0.544979 0.467722 0.639334 ] [ 0.593317 0.111253 0.512078 ] [ 0.406683 0.111253 0.987922 ] [ 0.455021 0.467722 0.860666 ] [ 0 0.395867 0.25 ] [ 0 0.604133 0.75 ] [ 0.167353 0.916201 0.403135 ] [ 0.167353 0.083799 0.903135 ] [ 0.832647 0.916201 0.096865 ] [ 0.832647 0.083799 0.596865 ] [ 0.5 0.895867 0.25 ] [ 0.5 0.104133 0.75 ] [ 0.667353 0.416201 0.403135 ] [ 0.667353 0.583799 0.903135 ] [ 0.332647 0.416201 0.096865 ] [ 0.332647 0.583799 0.596865 ] [ 0.911835 0.120073 0.524962 ] [ 0.088165 0.120073 0.975038 ] [ 0.527162 0.994377 0.145134 ] [ 0.145901 0.144672 0.763265 ] [ 0.088165 0.879927 0.475038 ] [ 0.145901 0.855328 0.263265 ] [ 0.737531 0.986193 0.530214 ] [ 0.262469 0.986193 0.969786 ] [ 0 0.209643 0.25 ] [ 0.472838 0.994377 0.354866 ] [ 0.911835 0.879927 0.024962 ] [ 0.527162 0.005623 0.645134 ] [ 0.472838 0.005623 0.854866 ] [ 0 0.790357 0.75 ] [ 0.854099 0.855328 0.236735 ] [ 0.854099 0.144672 0.736735 ] [ 0.737531 0.013807 0.030214 ] [ 0.262469 0.013807 0.469786 ] [ 0.411835 0.620073 0.524962 ] [ 0.588165 0.620073 0.975038 ] [ 0.027162 0.494377 0.145134 ] [ 0.645901 0.644672 0.763265 ] [ 0.588165 0.379927 0.475038 ] [ 0.645901 0.355328 0.263265 ] [ 0.237531 0.486193 0.530214 ] [ 0.762469 0.486193 0.969786 ] [ 0.5 0.709643 0.25 ] [ 0.972838 0.494377 0.354866 ] [ 0.411835 0.379927 0.024962 ] [ 0.027162 0.505623 0.645134 ] [ 0.972838 0.505623 0.854866 ] [ 0.5 0.290357 0.75 ] [ 0.354099 0.355328 0.236735 ] [ 0.354099 0.644672 0.736735 ] [ 0.237531 0.513807 0.030214 ] [ 0.762469 0.513807 0.469786 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.571814206 "source-unit" "angstrom" } "b" { "source-value" 7.41930584787 "source-unit" "angstrom" } "c" { "source-value" 9.87367684138 "source-unit" "angstrom" } "beta" { "source-value" 107.372310832 "source-unit" "degree" } }