{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pccn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.989714 0.841794 0.390876 ] [ 0.442252 0.046667 0.223347 ] [ 0.56744 0.547513 0.581498 ] [ 0.489714 0.341794 0.609124 ] [ 0.557748 0.953333 0.776653 ] [ 0.653903 0.481271 0.394139 ] [ 0.442252 0.453333 0.723347 ] [ 0.825831 0.499027 0.197664 ] [ 0.505858 0.821857 0.195375 ] [ 0.057748 0.046667 0.723347 ] [ 0.846097 0.018729 0.394139 ] [ 0.942252 0.953333 0.276653 ] [ 0.057748 0.453333 0.223347 ] [ 0.325831 0.999027 0.802336 ] [ 0.846097 0.481271 0.894139 ] [ 0.43256 0.047513 0.918502 ] [ 0.674169 0.000973 0.197664 ] [ 0.153903 0.518729 0.105861 ] [ 0.005858 0.321857 0.804625 ] [ 0.994142 0.821857 0.695375 ] [ 0.93256 0.547513 0.081498 ] [ 0.942252 0.546667 0.776653 ] [ 0.153903 0.981271 0.605861 ] [ 0.43256 0.452487 0.418502 ] [ 0.06744 0.452487 0.918502 ] [ 0.557748 0.546667 0.276653 ] [ 0.174169 0.500973 0.802336 ] [ 0.56744 0.952487 0.081498 ] [ 0.010286 0.158206 0.609124 ] [ 0.494142 0.321857 0.304625 ] [ 0.994142 0.678143 0.195375 ] [ 0.005858 0.178143 0.304625 ] [ 0.989714 0.658206 0.890876 ] [ 0.674169 0.499027 0.697664 ] [ 0.346097 0.981271 0.105861 ] [ 0.010286 0.341794 0.109124 ] [ 0.93256 0.952487 0.581498 ] [ 0.325831 0.500973 0.302336 ] [ 0.510286 0.841794 0.890876 ] [ 0.510286 0.658206 0.390876 ] [ 0.653903 0.018729 0.894139 ] [ 0.825831 0.000973 0.697664 ] [ 0.174169 0.999027 0.302336 ] [ 0.06744 0.047513 0.418502 ] [ 0.346097 0.518729 0.605861 ] [ 0.489714 0.158206 0.109124 ] [ 0.505858 0.678143 0.695375 ] [ 0.494142 0.178143 0.804625 ] [ 0.529339 0.531695 0.688353 ] [ 0.970661 0.968305 0.688353 ] [ 0.470661 0.468305 0.311647 ] [ 0.529339 0.968305 0.188353 ] [ 0.470661 0.031695 0.811647 ] [ 0.029339 0.031695 0.311647 ] [ 0.029339 0.468305 0.811647 ] [ 0.970661 0.531695 0.188353 ] [ 0.981384 0.982856 0.383539 ] [ 0.018616 0.482856 0.116461 ] [ 0.018616 0.017144 0.616461 ] [ 0.518616 0.982856 0.883539 ] [ 0.481384 0.482856 0.616461 ] [ 0.518616 0.517144 0.383539 ] [ 0.481384 0.017144 0.116461 ] [ 0.981384 0.517144 0.883539 ] [ 0.469471 0.46952 0.126972 ] [ 0.75 0.25 0.499261 ] [ 0.25 0.75 0.000739 ] [ 0.530529 0.96952 0.373028 ] [ 0.25 0.25 0.481287 ] [ 0.25 0.25 0.981287 ] [ 0.25 0.75 0.500739 ] [ 0.969471 0.53048 0.373028 ] [ 0.469471 0.03048 0.626972 ] [ 0.75 0.75 0.018713 ] [ 0.030529 0.03048 0.126972 ] [ 0.75 0.25 0.999261 ] [ 0.530529 0.53048 0.873028 ] [ 0.75 0.75 0.518713 ] [ 0.969471 0.96952 0.873028 ] [ 0.030529 0.46952 0.626972 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "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" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.27227291 "source-unit" "angstrom" } "b" { "source-value" 7.31860937 "source-unit" "angstrom" } "c" { "source-value" 19.45317593 "source-unit" "angstrom" } }