{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.169449 0.52551 0.207445 ] [ 0.830551 0.52551 0.292555 ] [ 0.830551 0.47449 0.792555 ] [ 0.169449 0.47449 0.707445 ] [ 0.667343 0.024258 0.202192 ] [ 0.332657 0.024258 0.297808 ] [ 0.332657 0.975742 0.797808 ] [ 0.667343 0.975742 0.702192 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.420959 0.25 ] [ 0 0.579041 0.75 ] [ 0.5 0.925145 0.25 ] [ 0.5 0.074855 0.75 ] [ 0.192712 0.845752 0.242401 ] [ 0.807288 0.845752 0.257599 ] [ 0.807288 0.154248 0.757599 ] [ 0.192712 0.154248 0.742401 ] [ 0.693919 0.346304 0.233823 ] [ 0.306081 0.346304 0.266177 ] [ 0.306081 0.653696 0.766177 ] [ 0.693919 0.653696 0.733823 ] [ 0.176711 0.497643 0.089831 ] [ 0.823289 0.497643 0.410169 ] [ 0.823289 0.502357 0.910169 ] [ 0.176711 0.502357 0.589831 ] [ 0.669685 0.990272 0.084635 ] [ 0.330315 0.990272 0.415365 ] [ 0.330315 0.009728 0.915365 ] [ 0.669685 0.009728 0.584635 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Tl" "Tl" "Tl" "Tl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.18166043648 "source-unit" "angstrom" } "b" { "source-value" 4.7084207 "source-unit" "angstrom" } "c" { "source-value" 12.8299969652 "source-unit" "angstrom" } "beta" { "source-value" 90.8738594998 "source-unit" "degree" } }