{ "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" [ [ 0.505457 0.175393 0.385273 ] [ 0.994543 0.675393 0.114727 ] [ 0.494543 0.824607 0.614727 ] [ 0.005457 0.324607 0.885273 ] [ 0.110073 0.769006 0.50314 ] [ 0.889927 0.769006 0.99686 ] [ 0.889927 0.230994 0.49686 ] [ 0.110073 0.230994 0.00314 ] [ 0.623245 0.176378 0.407931 ] [ 0.376755 0.176378 0.092069 ] [ 0.376755 0.823622 0.592069 ] [ 0.623245 0.823622 0.907931 ] [ 0.014115 0.110114 0.13253 ] [ 0.985885 0.110114 0.36747 ] [ 0.985885 0.889886 0.86747 ] [ 0.014115 0.889886 0.63253 ] [ 0.908598 0.201136 0.00233 ] [ 0.091402 0.201136 0.49767 ] [ 0.091402 0.798864 0.99767 ] [ 0.908598 0.798864 0.50233 ] [ 0.885196 0.107036 0.083329 ] [ 0.114804 0.107036 0.416671 ] [ 0.114804 0.892964 0.916671 ] [ 0.885196 0.892964 0.583329 ] [ 0.848964 0.232308 0.194606 ] [ 0.151036 0.232308 0.305394 ] [ 0.151036 0.767692 0.805394 ] [ 0.848964 0.767692 0.694606 ] [ 0.872082 0.32649 0.112294 ] [ 0.127918 0.32649 0.387706 ] [ 0.127918 0.67351 0.887706 ] [ 0.872082 0.67351 0.612294 ] [ 0.950662 0.32609 0.321735 ] [ 0.049338 0.32609 0.178265 ] [ 0.049338 0.67391 0.678265 ] [ 0.950662 0.67391 0.821735 ] [ 0.137796 0.80373 0.272819 ] [ 0.362204 0.30373 0.227181 ] [ 0.862204 0.19627 0.727181 ] [ 0.637796 0.69627 0.772819 ] [ 0.125144 0.895594 0.370228 ] [ 0.874856 0.895594 0.129772 ] [ 0.874856 0.104406 0.629772 ] [ 0.125144 0.104406 0.870228 ] [ 0.030851 0.895423 0.156303 ] [ 0.969149 0.895423 0.343697 ] [ 0.969149 0.104577 0.843697 ] [ 0.030851 0.104577 0.656303 ] [ 0.005457 0.675393 0.385273 ] [ 0.494543 0.175393 0.114727 ] [ 0.994543 0.324607 0.614727 ] [ 0.505457 0.824607 0.885273 ] [ 0.610073 0.269006 0.50314 ] [ 0.389927 0.269006 0.99686 ] [ 0.389927 0.730994 0.49686 ] [ 0.610073 0.730994 0.00314 ] [ 0.123245 0.676378 0.407931 ] [ 0.876755 0.676378 0.092069 ] [ 0.876755 0.323622 0.592069 ] [ 0.123245 0.323622 0.907931 ] [ 0.514115 0.610114 0.13253 ] [ 0.485885 0.610114 0.36747 ] [ 0.485885 0.389886 0.86747 ] [ 0.514115 0.389886 0.63253 ] [ 0.408598 0.701136 0.00233 ] [ 0.591402 0.701136 0.49767 ] [ 0.591402 0.298864 0.99767 ] [ 0.408598 0.298864 0.50233 ] [ 0.385196 0.607036 0.083329 ] [ 0.614804 0.607036 0.416671 ] [ 0.614804 0.392964 0.916671 ] [ 0.385196 0.392964 0.583329 ] [ 0.348964 0.732308 0.194606 ] [ 0.651036 0.732308 0.305394 ] [ 0.651036 0.267692 0.805394 ] [ 0.348964 0.267692 0.694606 ] [ 0.372082 0.82649 0.112294 ] [ 0.627918 0.82649 0.387706 ] [ 0.627918 0.17351 0.887706 ] [ 0.372082 0.17351 0.612294 ] [ 0.450662 0.82609 0.321735 ] [ 0.549338 0.82609 0.178265 ] [ 0.549338 0.17391 0.678265 ] [ 0.450662 0.17391 0.821735 ] [ 0.637796 0.30373 0.272819 ] [ 0.862204 0.80373 0.227181 ] [ 0.362204 0.69627 0.727181 ] [ 0.137796 0.19627 0.772819 ] [ 0.625144 0.395594 0.370228 ] [ 0.374856 0.395594 0.129772 ] [ 0.374856 0.604406 0.629772 ] [ 0.625144 0.604406 0.870228 ] [ 0.530851 0.395423 0.156303 ] [ 0.469149 0.395423 0.343697 ] [ 0.469149 0.604577 0.843697 ] [ 0.530851 0.604577 0.656303 ] [ 0.700788 0.966393 0.701692 ] [ 0.299212 0.966393 0.798308 ] [ 0.299212 0.033607 0.298308 ] [ 0.700788 0.033607 0.201692 ] [ 0.200788 0.466393 0.701692 ] [ 0.799212 0.466393 0.798308 ] [ 0.799212 0.533607 0.298308 ] [ 0.200788 0.533607 0.201692 ] [ 0.564394 0.2221 0.397377 ] [ 0.935606 0.7221 0.102623 ] [ 0.435606 0.7779 0.602623 ] [ 0.064394 0.2779 0.897377 ] [ 0.948185 0.154172 0.106527 ] [ 0.051815 0.154172 0.393473 ] [ 0.051815 0.845828 0.893473 ] [ 0.948185 0.845828 0.606527 ] [ 0.911319 0.280086 0.216826 ] [ 0.088681 0.280086 0.283174 ] [ 0.088681 0.719914 0.783174 ] [ 0.911319 0.719914 0.716826 ] [ 0.079683 0.849471 0.263638 ] [ 0.920317 0.849471 0.236362 ] [ 0.920317 0.150529 0.736362 ] [ 0.079683 0.150529 0.763638 ] [ 0.064394 0.7221 0.397377 ] [ 0.435606 0.2221 0.102623 ] [ 0.935606 0.2779 0.602623 ] [ 0.564394 0.7779 0.897377 ] [ 0.448185 0.654172 0.106527 ] [ 0.551815 0.654172 0.393473 ] [ 0.551815 0.345828 0.893473 ] [ 0.448185 0.345828 0.606527 ] [ 0.411319 0.780086 0.216826 ] [ 0.588681 0.780086 0.283174 ] [ 0.588681 0.219914 0.783174 ] [ 0.411319 0.219914 0.716826 ] [ 0.579683 0.349471 0.263638 ] [ 0.420317 0.349471 0.236362 ] [ 0.420317 0.650529 0.736362 ] [ 0.579683 0.650529 0.763638 ] [ 0 0.785183 0.25 ] [ 0 0.214817 0.75 ] [ 0 0.21756 0.25 ] [ 0 0.78244 0.75 ] [ 0.5 0.285183 0.25 ] [ 0.5 0.714817 0.75 ] [ 0.5 0.71756 0.25 ] [ 0.5 0.28244 0.75 ] [ 0.576294 0.955225 0.50351 ] [ 0.423706 0.955225 0.99649 ] [ 0.423706 0.044775 0.49649 ] [ 0.576294 0.044775 0.00351 ] [ 0.728198 0.089544 0.714832 ] [ 0.771802 0.589544 0.785168 ] [ 0.271802 0.910456 0.285168 ] [ 0.228198 0.410456 0.214832 ] [ 0.657125 0.959895 0.799837 ] [ 0.842875 0.459895 0.700163 ] [ 0.342875 0.040105 0.200163 ] [ 0.157125 0.540105 0.299837 ] [ 0.076294 0.455225 0.50351 ] [ 0.923706 0.455225 0.99649 ] [ 0.923706 0.544775 0.49649 ] [ 0.076294 0.544775 0.00351 ] [ 0.228198 0.589544 0.714832 ] [ 0.271802 0.089544 0.785168 ] [ 0.771802 0.410456 0.285168 ] [ 0.728198 0.910456 0.214832 ] [ 0.157125 0.459895 0.799837 ] [ 0.342875 0.959895 0.700163 ] [ 0.842875 0.540105 0.200163 ] [ 0.657125 0.040105 0.299837 ] [ 0.709408 0.819826 0.712047 ] [ 0.290592 0.819826 0.787953 ] [ 0.290592 0.180174 0.287953 ] [ 0.709408 0.180174 0.212047 ] [ 0.857109 0.946718 0.912371 ] [ 0.642891 0.446718 0.587629 ] [ 0.142891 0.053282 0.087629 ] [ 0.357109 0.553282 0.412371 ] [ 0.779784 0.941252 0.63269 ] [ 0.220216 0.941252 0.86731 ] [ 0.220216 0.058748 0.36731 ] [ 0.779784 0.058748 0.13269 ] [ 0.209408 0.319826 0.712047 ] [ 0.790592 0.319826 0.787953 ] [ 0.790592 0.680174 0.287953 ] [ 0.209408 0.680174 0.212047 ] [ 0.357109 0.446718 0.912371 ] [ 0.142891 0.946718 0.587629 ] [ 0.642891 0.553282 0.087629 ] [ 0.857109 0.053282 0.412371 ] [ 0.279784 0.441252 0.63269 ] [ 0.720216 0.441252 0.86731 ] [ 0.720216 0.558748 0.36731 ] [ 0.279784 0.558748 0.13269 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 16.67419822 "source-unit" "angstrom" } "b" { "source-value" 13.70551518 "source-unit" "angstrom" } "c" { "source-value" 11.60960663 "source-unit" "angstrom" } "beta" { "source-value" 134.03500491 "source-unit" "degree" } }