{ "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" [ [ 0.728318 0.044085 0.985819 ] [ 0.728318 0.455915 0.485819 ] [ 0.271682 0.955915 0.014181 ] [ 0.271682 0.544085 0.514181 ] [ 0.542528 0.111399 0.661374 ] [ 0.542528 0.388601 0.161374 ] [ 0.457472 0.888601 0.338626 ] [ 0.457472 0.611399 0.838626 ] [ 0.594218 0.048764 0.564861 ] [ 0.594218 0.451236 0.064861 ] [ 0.405782 0.951236 0.435139 ] [ 0.405782 0.548764 0.935139 ] [ 0.26776 0.249202 0.408197 ] [ 0.26776 0.250798 0.908197 ] [ 0.73224 0.750798 0.591803 ] [ 0.73224 0.749202 0.091803 ] [ 0.309449 0.087043 0.448206 ] [ 0.309449 0.412957 0.948206 ] [ 0.690551 0.912957 0.551794 ] [ 0.690551 0.587043 0.051794 ] [ 0.329131 0.852268 0.502325 ] [ 0.329131 0.647732 0.002325 ] [ 0.670869 0.147732 0.497675 ] [ 0.670869 0.352268 0.997675 ] [ 0.694405 0.909398 0.698811 ] [ 0.694405 0.590602 0.198811 ] [ 0.305595 0.090602 0.301189 ] [ 0.305595 0.409398 0.801189 ] [ 0.974702 0.638136 0.669992 ] [ 0.974702 0.861864 0.169992 ] [ 0.025298 0.361864 0.330008 ] [ 0.025298 0.138136 0.830008 ] [ 0.826547 0.37181 0.784226 ] [ 0.826547 0.12819 0.284226 ] [ 0.173453 0.62819 0.215774 ] [ 0.173453 0.87181 0.715774 ] [ 0.524305 0.282165 0.801211 ] [ 0.524305 0.217835 0.301211 ] [ 0.475695 0.717835 0.198789 ] [ 0.475695 0.782165 0.698789 ] [ 0.258755 0.582632 0.239834 ] [ 0.258755 0.917368 0.739834 ] [ 0.741245 0.417368 0.760166 ] [ 0.741245 0.082632 0.260166 ] [ 0.808021 0.934362 0.522821 ] [ 0.808021 0.565638 0.022821 ] [ 0.191979 0.065638 0.477179 ] [ 0.191979 0.434362 0.977179 ] [ 0.066129 0.719108 0.853674 ] [ 0.066129 0.780892 0.353674 ] [ 0.933871 0.280892 0.146326 ] [ 0.933871 0.219108 0.646326 ] [ 0.465382 0.661691 0.752705 ] [ 0.465382 0.838309 0.252705 ] [ 0.534618 0.338309 0.247295 ] [ 0.534618 0.161691 0.747295 ] [ 0.84234 0.922931 0.823276 ] [ 0.84234 0.577069 0.323276 ] [ 0.15766 0.077069 0.176724 ] [ 0.15766 0.422931 0.676724 ] [ 0.420923 0.324163 0.480427 ] [ 0.420923 0.175837 0.980427 ] [ 0.579077 0.675837 0.519573 ] [ 0.579077 0.824163 0.019573 ] [ 0.945044 0.7204 0.684401 ] [ 0.945044 0.7796 0.184401 ] [ 0.054956 0.2796 0.315599 ] [ 0.054956 0.2204 0.815599 ] [ 0.158964 0.784626 0.453025 ] [ 0.158964 0.715374 0.953025 ] [ 0.841036 0.215374 0.546975 ] [ 0.841036 0.284626 0.046975 ] [ 0.474547 0.855809 0.645645 ] [ 0.474547 0.644191 0.145645 ] [ 0.525453 0.144191 0.354355 ] [ 0.525453 0.355809 0.854355 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.9805468 "source-unit" "angstrom" } "b" { "source-value" 10.98397483 "source-unit" "angstrom" } "c" { "source-value" 12.39583774 "source-unit" "angstrom" } "beta" { "source-value" 125.85805413 "source-unit" "degree" } }