{ "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" [ [ 0.916503 0.84458 0.936449 ] [ 0.933821 0.324443 0.939493 ] [ 0.933821 0.675557 0.439493 ] [ 0.083497 0.84458 0.563551 ] [ 0.916503 0.15542 0.436449 ] [ 0.066179 0.324443 0.560507 ] [ 0.066179 0.675557 0.060507 ] [ 0.083497 0.15542 0.063551 ] [ 0.416503 0.34458 0.936449 ] [ 0.433821 0.824443 0.939493 ] [ 0.433821 0.175557 0.439493 ] [ 0.583497 0.34458 0.563551 ] [ 0.416503 0.65542 0.436449 ] [ 0.566179 0.824443 0.560507 ] [ 0.566179 0.175557 0.060507 ] [ 0.583497 0.65542 0.063551 ] [ 0.156118 0.003643 0.811988 ] [ 0.156118 0.996357 0.311988 ] [ 0.346758 0.010631 0.690418 ] [ 0.346758 0.989369 0.190418 ] [ 0.653242 0.010631 0.809582 ] [ 0.653242 0.989369 0.309582 ] [ 0.843882 0.003643 0.688012 ] [ 0.843882 0.996357 0.188012 ] [ 0.656118 0.503643 0.811988 ] [ 0.656118 0.496357 0.311988 ] [ 0.846758 0.510631 0.690418 ] [ 0.846758 0.489369 0.190418 ] [ 0.153242 0.510631 0.809582 ] [ 0.153242 0.489369 0.309582 ] [ 0.343882 0.503643 0.688012 ] [ 0.343882 0.496357 0.188012 ] [ 0.148393 0.960679 0.926238 ] [ 0.183652 0.022418 0.669298 ] [ 0.148393 0.039321 0.426238 ] [ 0.865363 0.74895 0.725347 ] [ 0.316562 0.965649 0.82959 ] [ 0.183652 0.977582 0.169298 ] [ 0.353742 0.034795 0.574534 ] [ 0.825693 0.750795 0.178154 ] [ 0.316562 0.034351 0.32959 ] [ 0.825693 0.249205 0.678154 ] [ 0 0.971097 0.25 ] [ 0.134637 0.74895 0.774653 ] [ 0 0.456108 0.75 ] [ 0.646258 0.034795 0.925466 ] [ 0.353742 0.965205 0.074534 ] [ 0 0.543892 0.25 ] [ 0.865363 0.25105 0.225347 ] [ 0 0.028903 0.75 ] [ 0.174307 0.750795 0.321846 ] [ 0.683438 0.965649 0.67041 ] [ 0.174307 0.249205 0.821846 ] [ 0.646258 0.965205 0.425466 ] [ 0.816348 0.022418 0.830702 ] [ 0.683438 0.034351 0.17041 ] [ 0.134637 0.25105 0.274653 ] [ 0.851607 0.960679 0.573762 ] [ 0.816348 0.977582 0.330702 ] [ 0.851607 0.039321 0.073762 ] [ 0.648393 0.460679 0.926238 ] [ 0.683652 0.522418 0.669298 ] [ 0.648393 0.539321 0.426238 ] [ 0.365363 0.24895 0.725347 ] [ 0.816562 0.465649 0.82959 ] [ 0.683652 0.477582 0.169298 ] [ 0.853742 0.534795 0.574534 ] [ 0.325693 0.250795 0.178154 ] [ 0.816562 0.534351 0.32959 ] [ 0.325693 0.749205 0.678154 ] [ 0.5 0.471097 0.25 ] [ 0.634637 0.24895 0.774653 ] [ 0.5 0.956108 0.75 ] [ 0.146258 0.534795 0.925466 ] [ 0.853742 0.465205 0.074534 ] [ 0.5 0.043892 0.25 ] [ 0.365363 0.75105 0.225347 ] [ 0.5 0.528903 0.75 ] [ 0.674307 0.250795 0.321846 ] [ 0.183438 0.465649 0.67041 ] [ 0.674307 0.749205 0.821846 ] [ 0.146258 0.465205 0.425466 ] [ 0.316348 0.522418 0.830702 ] [ 0.183438 0.534351 0.17041 ] [ 0.634637 0.75105 0.274653 ] [ 0.351607 0.460679 0.573762 ] [ 0.316348 0.477582 0.330702 ] [ 0.351607 0.539321 0.073762 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "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" 12.5706413 "source-unit" "angstrom" } "b" { "source-value" 7.64106024 "source-unit" "angstrom" } "c" { "source-value" 14.94653939 "source-unit" "angstrom" } "beta" { "source-value" 105.67400703 "source-unit" "degree" } }