{ "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" [ [ 0.783555 0.790738 0.871091 ] [ 0.845792 0.239198 0.539688 ] [ 0.987036 0.670743 0.32171 ] [ 0.012964 0.670743 0.17829 ] [ 0.987036 0.329257 0.82171 ] [ 0.139281 0.318043 0.793162 ] [ 0.933775 0.787078 0.926884 ] [ 0.154208 0.760802 0.460312 ] [ 0.066225 0.787078 0.573116 ] [ 0.066225 0.212922 0.073116 ] [ 0.139281 0.681957 0.293162 ] [ 0.860719 0.681957 0.206838 ] [ 0.012964 0.329257 0.67829 ] [ 0.216445 0.209262 0.128909 ] [ 0.154208 0.239198 0.960312 ] [ 0.933775 0.212922 0.426884 ] [ 0.216445 0.790738 0.628909 ] [ 0.860719 0.318043 0.706838 ] [ 0.783555 0.209262 0.371091 ] [ 0.845792 0.760802 0.039688 ] [ 0.283555 0.290738 0.871091 ] [ 0.345792 0.739198 0.539688 ] [ 0.487036 0.170743 0.32171 ] [ 0.512964 0.170743 0.17829 ] [ 0.487036 0.829257 0.82171 ] [ 0.639281 0.818043 0.793162 ] [ 0.433775 0.287078 0.926884 ] [ 0.654208 0.260802 0.460312 ] [ 0.566225 0.287078 0.573116 ] [ 0.566225 0.712922 0.073116 ] [ 0.639281 0.181957 0.293162 ] [ 0.360719 0.181957 0.206838 ] [ 0.512964 0.829257 0.67829 ] [ 0.716445 0.709262 0.128909 ] [ 0.654208 0.739198 0.960312 ] [ 0.433775 0.712922 0.426884 ] [ 0.716445 0.290738 0.628909 ] [ 0.360719 0.818043 0.706838 ] [ 0.283555 0.709262 0.371091 ] [ 0.345792 0.260802 0.039688 ] [ 0.750022 0.338545 0.782085 ] [ 0.756418 0.72206 0.461685 ] [ 0.803169 0.845653 0.633984 ] [ 0.02712 0.185239 0.93401 ] [ 0.906906 0.12979 0.123172 ] [ 0.093094 0.87021 0.876828 ] [ 0.945966 0.817613 0.724767 ] [ 0.144589 0.301366 0.663239 ] [ 0.145272 0.267159 0.558766 ] [ 0.054034 0.182387 0.275233 ] [ 0.243582 0.27794 0.538315 ] [ 0.855411 0.698634 0.336761 ] [ 0.803169 0.154347 0.133984 ] [ 0.89861 0.170043 0.307692 ] [ 0.249978 0.661455 0.217915 ] [ 0.756418 0.27794 0.961685 ] [ 0.10139 0.170043 0.192308 ] [ 0.855411 0.301366 0.836761 ] [ 0.89861 0.829957 0.807692 ] [ 0.92691 0.698895 0.530063 ] [ 0.196831 0.154347 0.366016 ] [ 0.144589 0.698634 0.163239 ] [ 0.945966 0.182387 0.224767 ] [ 0.249978 0.338545 0.717915 ] [ 0.07309 0.698895 0.969937 ] [ 0.97288 0.814761 0.06599 ] [ 0.10139 0.829957 0.692308 ] [ 0.750022 0.661455 0.282085 ] [ 0.093094 0.12979 0.376828 ] [ 0.97288 0.185239 0.56599 ] [ 0.243582 0.72206 0.038315 ] [ 0.054034 0.817613 0.775233 ] [ 0.02712 0.814761 0.43401 ] [ 0.854728 0.267159 0.941234 ] [ 0.196831 0.845653 0.866016 ] [ 0.906906 0.87021 0.623172 ] [ 0.07309 0.301105 0.469937 ] [ 0.854728 0.732841 0.441234 ] [ 0.92691 0.301105 0.030063 ] [ 0.145272 0.732841 0.058766 ] [ 0.250022 0.838545 0.782085 ] [ 0.256418 0.22206 0.461685 ] [ 0.303169 0.345653 0.633984 ] [ 0.52712 0.685239 0.93401 ] [ 0.406906 0.62979 0.123172 ] [ 0.593094 0.37021 0.876828 ] [ 0.445966 0.317613 0.724767 ] [ 0.644589 0.801366 0.663239 ] [ 0.645272 0.767159 0.558766 ] [ 0.554034 0.682387 0.275233 ] [ 0.743582 0.77794 0.538315 ] [ 0.355411 0.198634 0.336761 ] [ 0.303169 0.654347 0.133984 ] [ 0.39861 0.670043 0.307692 ] [ 0.749978 0.161455 0.217915 ] [ 0.256418 0.77794 0.961685 ] [ 0.60139 0.670043 0.192308 ] [ 0.355411 0.801366 0.836761 ] [ 0.39861 0.329957 0.807692 ] [ 0.42691 0.198895 0.530063 ] [ 0.696831 0.654347 0.366016 ] [ 0.644589 0.198634 0.163239 ] [ 0.445966 0.682387 0.224767 ] [ 0.749978 0.838545 0.717915 ] [ 0.57309 0.198895 0.969937 ] [ 0.47288 0.314761 0.06599 ] [ 0.60139 0.329957 0.692308 ] [ 0.250022 0.161455 0.282085 ] [ 0.593094 0.62979 0.376828 ] [ 0.47288 0.685239 0.56599 ] [ 0.743582 0.22206 0.038315 ] [ 0.554034 0.317613 0.775233 ] [ 0.52712 0.314761 0.43401 ] [ 0.354728 0.767159 0.941234 ] [ 0.696831 0.345653 0.866016 ] [ 0.406906 0.37021 0.623172 ] [ 0.57309 0.801105 0.469937 ] [ 0.354728 0.232841 0.441234 ] [ 0.42691 0.801105 0.030063 ] [ 0.645272 0.232841 0.058766 ] [ 0.900987 0.289142 0.252982 ] [ 0.099013 0.289142 0.247018 ] [ 0.227102 0.018324 0.419207 ] [ 0.19641 0.468296 0.364908 ] [ 0.140773 0.000149 0.363878 ] [ 0.060342 0.376769 0.979527 ] [ 0.11772 0.144424 0.701707 ] [ 0.947394 0.857166 0.226097 ] [ 0.89125 0.696495 0.572596 ] [ 0.103744 0.13316 0.516234 ] [ 0.103744 0.86684 0.016234 ] [ 0.776973 0.5639 0.514903 ] [ 0.95178 0.172989 0.340369 ] [ 0.197548 0.102122 0.555131 ] [ 0.060193 0.85127 0.389792 ] [ 0.151042 0.406234 0.055785 ] [ 0.223027 0.4361 0.485097 ] [ 0.88228 0.144424 0.798293 ] [ 0.063033 0.31321 0.332026 ] [ 0.211431 0.005721 0.313598 ] [ 0.776973 0.4361 0.014903 ] [ 0.848958 0.593766 0.944215 ] [ 0.771767 0.559258 0.746328 ] [ 0.802452 0.897878 0.444869 ] [ 0.052606 0.857166 0.273903 ] [ 0.771767 0.440742 0.246328 ] [ 0.228233 0.559258 0.753672 ] [ 0.021417 0.314158 0.586316 ] [ 0.063033 0.68679 0.832026 ] [ 0.768852 0.979063 0.581725 ] [ 0.021417 0.685842 0.086316 ] [ 0.896256 0.86684 0.483766 ] [ 0.868497 0.834964 0.390555 ] [ 0.052606 0.142834 0.773903 ] [ 0.211431 0.994279 0.813598 ] [ 0.80359 0.531704 0.635092 ] [ 0.10875 0.696495 0.927404 ] [ 0.099013 0.710858 0.747018 ] [ 0.932926 0.678427 0.66895 ] [ 0.768852 0.020937 0.081725 ] [ 0.975449 0.121152 0.043826 ] [ 0.024551 0.878848 0.956174 ] [ 0.862797 0.639263 0.837543 ] [ 0.127233 0.829464 0.10923 ] [ 0 0.673853 0.75 ] [ 0.868497 0.165036 0.890555 ] [ 0.859227 0.000149 0.136122 ] [ 0.788569 0.994279 0.686402 ] [ 0.900987 0.710858 0.752982 ] [ 0.151042 0.593766 0.555785 ] [ 0.939658 0.623231 0.020473 ] [ 0.137203 0.639263 0.662457 ] [ 0.95178 0.827011 0.840369 ] [ 0.939658 0.376769 0.520473 ] [ 0.19641 0.531704 0.864908 ] [ 0.978583 0.685842 0.413684 ] [ 0.80359 0.468296 0.135092 ] [ 0.060193 0.14873 0.889792 ] [ 0.788569 0.005721 0.186402 ] [ 0.10875 0.303505 0.427404 ] [ 0.04822 0.827011 0.659631 ] [ 0.228233 0.440742 0.253672 ] [ 0.131503 0.165036 0.609445 ] [ 0.862797 0.360737 0.337543 ] [ 0.203897 0.745668 0.171819 ] [ 0.802452 0.102122 0.944869 ] [ 0.89125 0.303505 0.072596 ] [ 0.140773 0.999851 0.863878 ] [ 0.796103 0.254332 0.828181 ] [ 0.88228 0.855576 0.298293 ] [ 0.137203 0.360737 0.162457 ] [ 0.932926 0.321573 0.16895 ] [ 0.939807 0.14873 0.610208 ] [ 0.227102 0.981676 0.919207 ] [ 0.848958 0.406234 0.444215 ] [ 0.947394 0.142834 0.726097 ] [ 0.978583 0.314158 0.913684 ] [ 0.203897 0.254332 0.671819 ] [ 0.939807 0.85127 0.110208 ] [ 0.197548 0.897878 0.055131 ] [ 0.796103 0.745668 0.328181 ] [ 0.024551 0.121152 0.456174 ] [ 0.04822 0.172989 0.159631 ] [ 0.896256 0.13316 0.983766 ] [ 0.060342 0.623231 0.479527 ] [ 0.859227 0.999851 0.636122 ] [ 0 0.326147 0.25 ] [ 0.223027 0.5639 0.985097 ] [ 0.11772 0.855576 0.201707 ] [ 0.975449 0.878848 0.543826 ] [ 0.400987 0.789142 0.252982 ] [ 0.599013 0.789142 0.247018 ] [ 0.727102 0.518324 0.419207 ] [ 0.69641 0.968296 0.364908 ] [ 0.640773 0.500149 0.363878 ] [ 0.560342 0.876769 0.979527 ] [ 0.61772 0.644424 0.701707 ] [ 0.447394 0.357166 0.226097 ] [ 0.39125 0.196495 0.572596 ] [ 0.603744 0.63316 0.516234 ] [ 0.603744 0.36684 0.016234 ] [ 0.276973 0.0639 0.514903 ] [ 0.45178 0.672989 0.340369 ] [ 0.697548 0.602122 0.555131 ] [ 0.560193 0.35127 0.389792 ] [ 0.651042 0.906234 0.055785 ] [ 0.723027 0.9361 0.485097 ] [ 0.38228 0.644424 0.798293 ] [ 0.563033 0.81321 0.332026 ] [ 0.711431 0.505721 0.313598 ] [ 0.276973 0.9361 0.014903 ] [ 0.348958 0.093766 0.944215 ] [ 0.271767 0.059258 0.746328 ] [ 0.302452 0.397878 0.444869 ] [ 0.552606 0.357166 0.273903 ] [ 0.271767 0.940742 0.246328 ] [ 0.728233 0.059258 0.753672 ] [ 0.521417 0.814158 0.586316 ] [ 0.563033 0.18679 0.832026 ] [ 0.268852 0.479063 0.581725 ] [ 0.521417 0.185842 0.086316 ] [ 0.396256 0.36684 0.483766 ] [ 0.368497 0.334964 0.390555 ] [ 0.552606 0.642834 0.773903 ] [ 0.711431 0.494279 0.813598 ] [ 0.30359 0.031704 0.635092 ] [ 0.60875 0.196495 0.927404 ] [ 0.599013 0.210858 0.747018 ] [ 0.432926 0.178427 0.66895 ] [ 0.268852 0.520937 0.081725 ] [ 0.475449 0.621152 0.043826 ] [ 0.524551 0.378848 0.956174 ] [ 0.362797 0.139263 0.837543 ] [ 0.627233 0.329464 0.10923 ] [ 0.5 0.173853 0.75 ] [ 0.368497 0.665036 0.890555 ] [ 0.359227 0.500149 0.136122 ] [ 0.288569 0.494279 0.686402 ] [ 0.400987 0.210858 0.752982 ] [ 0.651042 0.093766 0.555785 ] [ 0.439658 0.123231 0.020473 ] [ 0.637203 0.139263 0.662457 ] [ 0.45178 0.327011 0.840369 ] [ 0.439658 0.876769 0.520473 ] [ 0.69641 0.031704 0.864908 ] [ 0.478583 0.185842 0.413684 ] [ 0.30359 0.968296 0.135092 ] [ 0.560193 0.64873 0.889792 ] [ 0.288569 0.505721 0.186402 ] [ 0.60875 0.803505 0.427404 ] [ 0.54822 0.327011 0.659631 ] [ 0.728233 0.940742 0.253672 ] [ 0.631503 0.665036 0.609445 ] [ 0.362797 0.860737 0.337543 ] [ 0.703897 0.245668 0.171819 ] [ 0.302452 0.602122 0.944869 ] [ 0.39125 0.803505 0.072596 ] [ 0.640773 0.499851 0.863878 ] [ 0.296103 0.754332 0.828181 ] [ 0.38228 0.355576 0.298293 ] [ 0.637203 0.860737 0.162457 ] [ 0.432926 0.821573 0.16895 ] [ 0.439807 0.64873 0.610208 ] [ 0.727102 0.481676 0.919207 ] [ 0.348958 0.906234 0.444215 ] [ 0.447394 0.642834 0.726097 ] [ 0.478583 0.814158 0.913684 ] [ 0.703897 0.754332 0.671819 ] [ 0.439807 0.35127 0.110208 ] [ 0.697548 0.397878 0.055131 ] [ 0.296103 0.245668 0.328181 ] [ 0.524551 0.621152 0.456174 ] [ 0.54822 0.672989 0.159631 ] [ 0.396256 0.63316 0.983766 ] [ 0.560342 0.123231 0.479527 ] [ 0.359227 0.499851 0.636122 ] [ 0.5 0.826147 0.25 ] [ 0.723027 0.0639 0.985097 ] [ 0.61772 0.355576 0.201707 ] [ 0.475449 0.378848 0.543826 ] ] } "species" { "source-value" [ "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" "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" "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" "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" 25.2631507408 "source-unit" "angstrom" } "b" { "source-value" 4.42019358376 "source-unit" "angstrom" } "c" { "source-value" 24.8975260484 "source-unit" "angstrom" } "beta" { "source-value" 100.025243704 "source-unit" "degree" } }