{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.131717 0.977098 0.030838 ] [ 0.030838 0.131717 0.977098 ] [ 0.977098 0.030838 0.131717 ] [ 0.522902 0.469162 0.131717 ] [ 0.030838 0.368283 0.522902 ] [ 0.522902 0.030838 0.368283 ] [ 0.469162 0.368283 0.977098 ] [ 0.469162 0.131717 0.522902 ] [ 0.977098 0.469162 0.368283 ] [ 0.131717 0.522902 0.469162 ] [ 0.368283 0.977098 0.469162 ] [ 0.368283 0.522902 0.030838 ] [ 0.868283 0.022902 0.969162 ] [ 0.969162 0.868283 0.022902 ] [ 0.022902 0.969162 0.868283 ] [ 0.477098 0.530838 0.868283 ] [ 0.969162 0.631717 0.477098 ] [ 0.477098 0.969162 0.631717 ] [ 0.530838 0.631717 0.022902 ] [ 0.530838 0.868283 0.477098 ] [ 0.022902 0.530838 0.631717 ] [ 0.868283 0.477098 0.530838 ] [ 0.631717 0.022902 0.530838 ] [ 0.631717 0.477098 0.969162 ] [ 0.137368 0.137368 0.137368 ] [ 0.362632 0.362632 0.137368 ] [ 0.137368 0.362632 0.362632 ] [ 0.362632 0.137368 0.362632 ] [ 0.862632 0.862632 0.862632 ] [ 0.637368 0.637368 0.862632 ] [ 0.862632 0.637368 0.637368 ] [ 0.637368 0.862632 0.637368 ] [ 0.183283 0.074744 0.8732 ] [ 0.8732 0.183283 0.074744 ] [ 0.074744 0.8732 0.183283 ] [ 0.425256 0.6268 0.183283 ] [ 0.8732 0.316717 0.425256 ] [ 0.425256 0.8732 0.316717 ] [ 0.6268 0.316717 0.074744 ] [ 0.6268 0.183283 0.425256 ] [ 0.074744 0.6268 0.316717 ] [ 0.183283 0.425256 0.6268 ] [ 0.316717 0.074744 0.6268 ] [ 0.316717 0.425256 0.8732 ] [ 0.816717 0.925256 0.1268 ] [ 0.1268 0.816717 0.925256 ] [ 0.925256 0.1268 0.816717 ] [ 0.574744 0.3732 0.816717 ] [ 0.1268 0.683283 0.574744 ] [ 0.574744 0.1268 0.683283 ] [ 0.3732 0.683283 0.925256 ] [ 0.3732 0.816717 0.574744 ] [ 0.925256 0.3732 0.683283 ] [ 0.816717 0.574744 0.3732 ] [ 0.683283 0.925256 0.3732 ] [ 0.683283 0.574744 0.1268 ] [ 0.311897 0.942509 0.07789 ] [ 0.07789 0.311897 0.942509 ] [ 0.942509 0.07789 0.311897 ] [ 0.557491 0.42211 0.311897 ] [ 0.07789 0.188103 0.557491 ] [ 0.557491 0.07789 0.188103 ] [ 0.42211 0.188103 0.942509 ] [ 0.42211 0.311897 0.557491 ] [ 0.942509 0.42211 0.188103 ] [ 0.311897 0.557491 0.42211 ] [ 0.188103 0.942509 0.42211 ] [ 0.188103 0.557491 0.07789 ] [ 0.688103 0.057491 0.92211 ] [ 0.92211 0.688103 0.057491 ] [ 0.057491 0.92211 0.688103 ] [ 0.442509 0.57789 0.688103 ] [ 0.92211 0.811897 0.442509 ] [ 0.442509 0.92211 0.811897 ] [ 0.57789 0.811897 0.057491 ] [ 0.57789 0.688103 0.442509 ] [ 0.057491 0.57789 0.811897 ] [ 0.688103 0.442509 0.57789 ] [ 0.811897 0.057491 0.57789 ] [ 0.811897 0.442509 0.92211 ] ] } "species" { "source-value" [ "Ag" "Ag" "Ag" "Ag" "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" 13.7610027 "source-unit" "angstrom" } }