{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.62252 0.54003 0.02935 ] [ 0.87748 0.95997 0.02935 ] [ 0.530524 0.379532 0.040945 ] [ 0.969476 0.120468 0.040945 ] [ 0.04089 0.968327 0.12007 ] [ 0.45911 0.531673 0.12007 ] [ 0.45911 0.968327 0.37993 ] [ 0.04089 0.531673 0.37993 ] [ 0.530524 0.120468 0.459055 ] [ 0.969476 0.379532 0.459055 ] [ 0.87748 0.54003 0.47065 ] [ 0.62252 0.95997 0.47065 ] [ 0.37748 0.04003 0.52935 ] [ 0.12252 0.45997 0.52935 ] [ 0.030524 0.620468 0.540945 ] [ 0.469476 0.879532 0.540945 ] [ 0.95911 0.468327 0.62007 ] [ 0.54089 0.031673 0.62007 ] [ 0.54089 0.468327 0.87993 ] [ 0.95911 0.031673 0.87993 ] [ 0.469476 0.620468 0.959055 ] [ 0.030524 0.879532 0.959055 ] [ 0.12252 0.04003 0.97065 ] [ 0.37748 0.45997 0.97065 ] [ 0.193924 0.887661 0.04912 ] [ 0.306076 0.612339 0.04912 ] [ 0.793807 0.592819 0.071213 ] [ 0.706193 0.907181 0.071213 ] [ 0.576188 0.209668 0.096373 ] [ 0.923812 0.290332 0.096373 ] [ 0.551971 0.691152 0.108208 ] [ 0.948029 0.808848 0.108208 ] [ 0.367868 0.37063 0.131944 ] [ 0.132132 0.12937 0.131944 ] [ 0.888236 0.047832 0.191409 ] [ 0.611764 0.452168 0.191409 ] [ 0.096448 0.577075 0.210353 ] [ 0.403552 0.922925 0.210353 ] [ 0.403552 0.577075 0.289647 ] [ 0.096448 0.922925 0.289647 ] [ 0.611764 0.047832 0.308591 ] [ 0.888236 0.452168 0.308591 ] [ 0.367868 0.12937 0.368056 ] [ 0.132132 0.37063 0.368056 ] [ 0.948029 0.691152 0.391792 ] [ 0.551971 0.808848 0.391792 ] [ 0.923812 0.209668 0.403627 ] [ 0.576188 0.290332 0.403627 ] [ 0.706193 0.592819 0.428787 ] [ 0.793807 0.907181 0.428787 ] [ 0.193924 0.612339 0.45088 ] [ 0.306076 0.887661 0.45088 ] [ 0.693924 0.112339 0.54912 ] [ 0.806076 0.387661 0.54912 ] [ 0.206193 0.092819 0.571213 ] [ 0.293807 0.407181 0.571213 ] [ 0.423812 0.709668 0.596373 ] [ 0.076188 0.790332 0.596373 ] [ 0.448029 0.191152 0.608208 ] [ 0.051971 0.308848 0.608208 ] [ 0.867868 0.62937 0.631944 ] [ 0.632132 0.87063 0.631944 ] [ 0.388236 0.952168 0.691409 ] [ 0.111764 0.547832 0.691409 ] [ 0.903552 0.077075 0.710353 ] [ 0.596448 0.422925 0.710353 ] [ 0.596448 0.077075 0.789647 ] [ 0.903552 0.422925 0.789647 ] [ 0.388236 0.547832 0.808591 ] [ 0.111764 0.952168 0.808591 ] [ 0.867868 0.87063 0.868056 ] [ 0.632132 0.62937 0.868056 ] [ 0.051971 0.191152 0.891792 ] [ 0.448029 0.308848 0.891792 ] [ 0.076188 0.709668 0.903627 ] [ 0.423812 0.790332 0.903627 ] [ 0.293807 0.092819 0.928787 ] [ 0.206193 0.407181 0.928787 ] [ 0.693924 0.387661 0.95088 ] [ 0.806076 0.112339 0.95088 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.13441415 "source-unit" "angstrom" } "b" { "source-value" 14.39811741 "source-unit" "angstrom" } "c" { "source-value" 14.41957733 "source-unit" "angstrom" } }