{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd2d" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.494985 ] [ 0.5 0.5 0.419116 ] [ 0.75 0.25 0.328849 ] [ 0.5 0.5 0.250569 ] [ 0.5 0.5 0.744985 ] [ 0.25 0.25 0.669116 ] [ 0.5 0.5 0.578849 ] [ 0.25 0.25 0.500569 ] [ 0.75 0.75 0.994985 ] [ 0.5 0 0.919116 ] [ 0.75 0.75 0.828849 ] [ 0.5 0 0.750569 ] [ 0.5 0 0.244985 ] [ 0.25 0.75 0.169116 ] [ 0.5 0 0.078849 ] [ 0.25 0.75 0.000569 ] [ 0.25 0.25 0.994985 ] [ 0 0.5 0.919116 ] [ 0.25 0.25 0.828849 ] [ 0 0.5 0.750569 ] [ 0 0.5 0.244985 ] [ 0.75 0.25 0.169116 ] [ 0 0.5 0.078849 ] [ 0.75 0.25 0.000569 ] [ 0.25 0.75 0.494985 ] [ 0 0 0.419116 ] [ 0.25 0.75 0.328849 ] [ 0 0 0.250569 ] [ 0 0 0.744985 ] [ 0.75 0.75 0.669116 ] [ 0 0 0.578849 ] [ 0.75 0.75 0.500569 ] [ 0 0.5 0.414565 ] [ 0.75 0.75 0.332278 ] [ 0.25 0.75 0.664565 ] [ 0 0.5 0.582278 ] [ 0 0 0.914565 ] [ 0.75 0.25 0.832278 ] [ 0.25 0.25 0.164565 ] [ 0 0 0.082278 ] [ 0.5 0.5 0.914565 ] [ 0.25 0.75 0.832278 ] [ 0.75 0.75 0.164565 ] [ 0.5 0.5 0.082278 ] [ 0.5 0 0.414565 ] [ 0.25 0.25 0.332278 ] [ 0.75 0.25 0.664565 ] [ 0.5 0 0.582278 ] [ 0.997283 0.72015 0.412276 ] [ 0.002717 0.27985 0.412276 ] [ 0.76826 0.505606 0.341366 ] [ 0.23174 0.494394 0.341366 ] [ 0.471171 0.751648 0.741724 ] [ 0.028829 0.748352 0.741724 ] [ 0.752717 0.47015 0.662276 ] [ 0.247283 0.52985 0.662276 ] [ 0.98174 0.255606 0.591366 ] [ 0.01826 0.744394 0.591366 ] [ 0.778829 0.501648 0.491724 ] [ 0.221171 0.498352 0.491724 ] [ 0.997283 0.22015 0.912276 ] [ 0.002717 0.77985 0.912276 ] [ 0.76826 0.005606 0.841366 ] [ 0.23174 0.994394 0.841366 ] [ 0.471171 0.251648 0.241724 ] [ 0.028829 0.248352 0.241724 ] [ 0.752717 0.97015 0.162276 ] [ 0.247283 0.02985 0.162276 ] [ 0.98174 0.755606 0.091366 ] [ 0.01826 0.244394 0.091366 ] [ 0.778829 0.001648 0.991724 ] [ 0.221171 0.998352 0.991724 ] [ 0.497283 0.72015 0.912276 ] [ 0.502717 0.27985 0.912276 ] [ 0.26826 0.505606 0.841366 ] [ 0.73174 0.494394 0.841366 ] [ 0.971171 0.751648 0.241724 ] [ 0.528829 0.748352 0.241724 ] [ 0.252717 0.47015 0.162276 ] [ 0.747283 0.52985 0.162276 ] [ 0.48174 0.255606 0.091366 ] [ 0.51826 0.744394 0.091366 ] [ 0.278829 0.501648 0.991724 ] [ 0.721171 0.498352 0.991724 ] [ 0.497283 0.22015 0.412276 ] [ 0.502717 0.77985 0.412276 ] [ 0.26826 0.005606 0.341366 ] [ 0.73174 0.994394 0.341366 ] [ 0.971171 0.251648 0.741724 ] [ 0.528829 0.248352 0.741724 ] [ 0.252717 0.97015 0.662276 ] [ 0.747283 0.02985 0.662276 ] [ 0.48174 0.755606 0.591366 ] [ 0.51826 0.244394 0.591366 ] [ 0.278829 0.001648 0.491724 ] [ 0.721171 0.998352 0.491724 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.83530576 "source-unit" "angstrom" } "b" { "source-value" 9.8110574 "source-unit" "angstrom" } "c" { "source-value" 20.5871755 "source-unit" "angstrom" } }