{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.170422 0.99654 0.525602 ] [ 0.605317 0.419594 0.633326 ] [ 0.745146 0.827222 0.58023 ] [ 0.357147 0.886754 0.515265 ] [ 0.642853 0.386754 0.984735 ] [ 0.192791 0.021335 0.676636 ] [ 0.986537 0.084164 0.177928 ] [ 0.584658 0.496989 0.273787 ] [ 0.135038 0.879745 0.601122 ] [ 0.584658 0.003011 0.773787 ] [ 0.518151 0.82402 0.65762 ] [ 0.481849 0.32402 0.84238 ] [ 0.560758 0.912103 0.22724 ] [ 0.801824 0.610365 0.63669 ] [ 0.565498 0.569721 0.871733 ] [ 0.329514 0.736675 0.085989 ] [ 0.745146 0.672778 0.08023 ] [ 0.982998 0.791886 0.162699 ] [ 0.864962 0.120255 0.398878 ] [ 0.864962 0.379745 0.898878 ] [ 0.532098 0.664355 0.358271 ] [ 0.394683 0.919594 0.866674 ] [ 0.192791 0.478665 0.176636 ] [ 0.415342 0.503011 0.726213 ] [ 0.829578 0.49654 0.974398 ] [ 0.329514 0.763325 0.585989 ] [ 0.170422 0.50346 0.025602 ] [ 0.013463 0.584164 0.322072 ] [ 0.642853 0.113246 0.484735 ] [ 0.605317 0.080406 0.133326 ] [ 0.829578 0.00346 0.474398 ] [ 0.807209 0.978665 0.323364 ] [ 0.439242 0.087897 0.77276 ] [ 0.662088 0.283976 0.717708 ] [ 0.565498 0.930279 0.371733 ] [ 0.337912 0.783976 0.782292 ] [ 0.518151 0.67598 0.15762 ] [ 0.467902 0.335645 0.641729 ] [ 0.467902 0.164355 0.141729 ] [ 0.801824 0.889635 0.13669 ] [ 0.532098 0.835645 0.858271 ] [ 0.013463 0.915836 0.822072 ] [ 0.394683 0.580406 0.366674 ] [ 0.670486 0.263325 0.914011 ] [ 0.254854 0.327222 0.91977 ] [ 0.982998 0.708114 0.662699 ] [ 0.198176 0.110365 0.86331 ] [ 0.434502 0.430279 0.128267 ] [ 0.807209 0.521335 0.823364 ] [ 0.337912 0.716024 0.282292 ] [ 0.560758 0.587897 0.72724 ] [ 0.135038 0.620255 0.101122 ] [ 0.017002 0.208114 0.837301 ] [ 0.357147 0.613246 0.015265 ] [ 0.986537 0.415836 0.677928 ] [ 0.662088 0.216024 0.217708 ] [ 0.254854 0.172778 0.41977 ] [ 0.434502 0.069721 0.628267 ] [ 0.670486 0.236675 0.414011 ] [ 0.481849 0.17598 0.34238 ] [ 0.198176 0.389635 0.36331 ] [ 0.017002 0.291886 0.337301 ] [ 0.439242 0.412103 0.27276 ] [ 0.415342 0.996989 0.226213 ] [ 0.396084 0.842671 0.605689 ] [ 0.796479 0.042638 0.382916 ] [ 0.588147 0.360034 0.692483 ] [ 0.203521 0.957362 0.617084 ] [ 0.396084 0.657329 0.105689 ] [ 0.411853 0.639966 0.307517 ] [ 0.203521 0.542638 0.117084 ] [ 0.588147 0.139966 0.192483 ] [ 0.796479 0.457362 0.882916 ] [ 0.603916 0.157329 0.394311 ] [ 0.603916 0.342671 0.894311 ] [ 0.464521 0.028884 0.718134 ] [ 0.411853 0.860034 0.807517 ] [ 0.535479 0.971116 0.281866 ] [ 0.535479 0.528884 0.781866 ] [ 0.464521 0.471116 0.218134 ] [ 0.076789 0.181241 0.234508 ] [ 0.827879 0.868334 0.932358 ] [ 0.172121 0.368334 0.567642 ] [ 0.827879 0.631666 0.432358 ] [ 0.923211 0.681241 0.265492 ] [ 0.923211 0.818759 0.765492 ] [ 0.172121 0.131666 0.067642 ] [ 0.076789 0.318759 0.734508 ] [ 0.63179 0.422038 0.813666 ] [ 0.63179 0.077962 0.313666 ] [ 0.36821 0.922038 0.686334 ] [ 0.36821 0.577962 0.186334 ] [ 0.750069 0.819687 0.137137 ] [ 0.914367 0.279054 0.513236 ] [ 0.249931 0.319687 0.362863 ] [ 0.044276 0.737198 0.234924 ] [ 0.811155 0.605846 0.133094 ] [ 0.249931 0.180313 0.862863 ] [ 0.14324 0.885773 0.039821 ] [ 0.14324 0.614227 0.539821 ] [ 0.955724 0.262802 0.765076 ] [ 0.188845 0.394154 0.866906 ] [ 0.044276 0.762802 0.734924 ] [ 0.955724 0.237198 0.265076 ] [ 0.188845 0.105846 0.366906 ] [ 0.085633 0.779054 0.986764 ] [ 0.85676 0.114227 0.960179 ] [ 0.914367 0.220946 0.013236 ] [ 0.085633 0.720946 0.486764 ] [ 0.85676 0.385773 0.460179 ] [ 0.811155 0.894154 0.633094 ] [ 0.750069 0.680313 0.637137 ] ] } "species" { "source-value" [ "Co" "Co" "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" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "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" 10.53047868 "source-unit" "angstrom" } "b" { "source-value" 11.48710507 "source-unit" "angstrom" } "c" { "source-value" 12.53127918 "source-unit" "angstrom" } "beta" { "source-value" 123.30935911 "source-unit" "degree" } }