{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P31c" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.185453 ] [ 0.666667 0.333333 0.685453 ] [ 0.173949 0.713517 0.378739 ] [ 0.284727 0.827264 0.12339 ] [ 0.172736 0.457463 0.12339 ] [ 0.286483 0.460432 0.378739 ] [ 0.539568 0.826051 0.378739 ] [ 0.542537 0.715273 0.12339 ] [ 0.460432 0.286483 0.878739 ] [ 0.457463 0.172736 0.62339 ] [ 0.715273 0.542537 0.62339 ] [ 0.826051 0.539568 0.878739 ] [ 0.713517 0.173949 0.878739 ] [ 0.827264 0.284727 0.62339 ] [ 0.999404 0.61773 0.385197 ] [ 0.036418 0.69321 0.240091 ] [ 0.119822 0.786368 0.550209 ] [ 0.128984 0.815973 0.076483 ] [ 0.043075 0.58921 0.237159 ] [ 0.184482 0.870406 0.421721 ] [ 0.213177 0.880942 0.94805 ] [ 0.155379 0.757013 0.946804 ] [ 0.998078 0.381096 0.115305 ] [ 0.243621 0.844752 0.552214 ] [ 0.043047 0.453851 0.262856 ] [ 0.132676 0.627563 0.59419 ] [ 0.307586 0.965094 0.260447 ] [ 0.034906 0.342492 0.260447 ] [ 0.164235 0.598281 0.024936 ] [ 0.16402 0.565988 0.475866 ] [ 0.134606 0.505725 0.909038 ] [ 0.383018 0.001922 0.115305 ] [ 0.251924 0.667535 0.560946 ] [ 0.410804 0.956953 0.262856 ] [ 0.371119 0.865394 0.909038 ] [ 0.252293 0.584652 0.937359 ] [ 0.119058 0.332235 0.94805 ] [ 0.332359 0.747707 0.937359 ] [ 0.155248 0.398869 0.552214 ] [ 0.129594 0.314076 0.421721 ] [ 0.401969 0.83598 0.475866 ] [ 0.434046 0.835765 0.024936 ] [ 0.184027 0.313012 0.076483 ] [ 0.242987 0.398367 0.946804 ] [ 0.415611 0.748076 0.560946 ] [ 0.213632 0.333454 0.550209 ] [ 0.332465 0.584389 0.560946 ] [ 0.494887 0.867324 0.59419 ] [ 0.546135 0.956925 0.237159 ] [ 0.415348 0.667641 0.937359 ] [ 0.618325 0.000596 0.385197 ] [ 0.372437 0.505113 0.59419 ] [ 0.401719 0.565954 0.024936 ] [ 0.434012 0.598031 0.475866 ] [ 0.30679 0.343208 0.240091 ] [ 0.656792 0.963582 0.240091 ] [ 0.494275 0.628881 0.909038 ] [ 0.41079 0.453865 0.237159 ] [ 0.601633 0.844621 0.946804 ] [ 0.38227 0.381675 0.385197 ] [ 0.381675 0.38227 0.885197 ] [ 0.343208 0.30679 0.740091 ] [ 0.601131 0.756379 0.552214 ] [ 0.333454 0.213632 0.050209 ] [ 0.666546 0.880178 0.550209 ] [ 0.313012 0.184027 0.576483 ] [ 0.453865 0.41079 0.737159 ] [ 0.686988 0.871016 0.076483 ] [ 0.314076 0.129594 0.921721 ] [ 0.546149 0.589196 0.262856 ] [ 0.685924 0.815518 0.421721 ] [ 0.332235 0.119058 0.44805 ] [ 0.667765 0.786823 0.94805 ] [ 0.398367 0.242987 0.446804 ] [ 0.657508 0.692414 0.260447 ] [ 0.618904 0.616982 0.115305 ] [ 0.616982 0.618904 0.615305 ] [ 0.398869 0.155248 0.052214 ] [ 0.589196 0.546149 0.762856 ] [ 0.505113 0.372437 0.09419 ] [ 0.342492 0.034906 0.760447 ] [ 0.692414 0.657508 0.760447 ] [ 0.565954 0.401719 0.524936 ] [ 0.598031 0.434012 0.975866 ] [ 0.628881 0.494275 0.409038 ] [ 0.381096 0.998078 0.615305 ] [ 0.584389 0.332465 0.060946 ] [ 0.453851 0.043047 0.762856 ] [ 0.505725 0.134606 0.409038 ] [ 0.667641 0.415348 0.437359 ] [ 0.786823 0.667765 0.44805 ] [ 0.584652 0.252293 0.437359 ] [ 0.756379 0.601131 0.052214 ] [ 0.815518 0.685924 0.921721 ] [ 0.565988 0.16402 0.975866 ] [ 0.598281 0.164235 0.524936 ] [ 0.871016 0.686988 0.576483 ] [ 0.844621 0.601633 0.446804 ] [ 0.667535 0.251924 0.060946 ] [ 0.880178 0.666546 0.050209 ] [ 0.748076 0.415611 0.060946 ] [ 0.627563 0.132676 0.09419 ] [ 0.58921 0.043075 0.737159 ] [ 0.747707 0.332359 0.437359 ] [ 0.61773 0.999404 0.885197 ] [ 0.867324 0.494887 0.09419 ] [ 0.835765 0.434046 0.524936 ] [ 0.83598 0.401969 0.975866 ] [ 0.963582 0.656792 0.740091 ] [ 0.69321 0.036418 0.740091 ] [ 0.865394 0.371119 0.409038 ] [ 0.956925 0.546135 0.737159 ] [ 0.757013 0.155379 0.446804 ] [ 0.000596 0.618325 0.885197 ] [ 0.844752 0.243621 0.052214 ] [ 0.786368 0.119822 0.050209 ] [ 0.815973 0.128984 0.576483 ] [ 0.956953 0.410804 0.762856 ] [ 0.870406 0.184482 0.921721 ] [ 0.880942 0.213177 0.44805 ] [ 0.965094 0.307586 0.760447 ] [ 0.001922 0.383018 0.615305 ] [ 0.051926 0.647255 0.302793 ] [ 0.182231 0.814125 0.484068 ] [ 0.185632 0.818682 0.014411 ] [ 0.050848 0.403957 0.197263 ] [ 0.182437 0.635751 0.513149 ] [ 0.353109 0.949152 0.197263 ] [ 0.184139 0.547326 0.990227 ] [ 0.363186 0.815861 0.990227 ] [ 0.181318 0.36695 0.014411 ] [ 0.185875 0.368106 0.484068 ] [ 0.453314 0.817563 0.513149 ] [ 0.364249 0.546686 0.513149 ] [ 0.595328 0.948074 0.302793 ] [ 0.452674 0.636814 0.990227 ] [ 0.352745 0.404672 0.302793 ] [ 0.631894 0.817769 0.484068 ] [ 0.404672 0.352745 0.802793 ] [ 0.63305 0.814368 0.014411 ] [ 0.368106 0.185875 0.984068 ] [ 0.596043 0.646891 0.197263 ] [ 0.36695 0.181318 0.514411 ] [ 0.646891 0.596043 0.697263 ] [ 0.546686 0.364249 0.013149 ] [ 0.403957 0.050848 0.697263 ] [ 0.636814 0.452674 0.490227 ] [ 0.547326 0.184139 0.490227 ] [ 0.814368 0.63305 0.514411 ] [ 0.817769 0.631894 0.984068 ] [ 0.635751 0.182437 0.013149 ] [ 0.817563 0.453314 0.013149 ] [ 0.647255 0.051926 0.802793 ] [ 0.815861 0.363186 0.490227 ] [ 0.948074 0.595328 0.802793 ] [ 0.814125 0.182231 0.984068 ] [ 0.818682 0.185632 0.514411 ] [ 0.949152 0.353109 0.697263 ] [ 0.254552 0.743159 0.248207 ] [ 0.256841 0.511393 0.248207 ] [ 0.488607 0.745448 0.248207 ] [ 0.511393 0.256841 0.748207 ] [ 0.745448 0.488607 0.748207 ] [ 0.743159 0.254552 0.748207 ] ] } "species" { "source-value" [ "Yb" "Yb" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.5741505 "source-unit" "angstrom" } "c" { "source-value" 9.69173141 "source-unit" "angstrom" } }