{ "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" [ [ 0.787249 0 0.5 ] [ 0 0.5 0.212751 ] [ 0 0.5 0.787249 ] [ 0 0.287249 0.5 ] [ 0 0.712751 0.5 ] [ 0.212751 0 0.5 ] [ 0.287249 0.5 0 ] [ 0.5 0.787249 0 ] [ 0.5 0 0.287249 ] [ 0.5 0.212751 0 ] [ 0.5 0 0.712751 ] [ 0.712751 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.867503 0.867503 0.132497 ] [ 0.867503 0.132497 0.867503 ] [ 0.132497 0.867503 0.867503 ] [ 0.132497 0.132497 0.132497 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.367503 0.367503 0.367503 ] [ 0.367503 0.632497 0.632497 ] [ 0.632497 0.367503 0.632497 ] [ 0.632497 0.632497 0.367503 ] [ 0.783564 0.505678 0.798294 ] [ 0.783564 0.494322 0.201706 ] [ 0.922669 0.5 0.5 ] [ 0.798294 0.783564 0.505678 ] [ 0.798294 0.216436 0.494322 ] [ 0.89831 0.89831 0.89831 ] [ 0.89831 0.10169 0.10169 ] [ 0.994322 0.701706 0.716436 ] [ 0.994322 0.298294 0.283564 ] [ 0 0.577331 0 ] [ 0 0.422669 0 ] [ 0 0 0.422669 ] [ 0 0 0.577331 ] [ 0.005678 0.298294 0.716436 ] [ 0.005678 0.701706 0.283564 ] [ 0.10169 0.89831 0.10169 ] [ 0.10169 0.10169 0.89831 ] [ 0.201706 0.783564 0.494322 ] [ 0.201706 0.216436 0.505678 ] [ 0.077331 0.5 0.5 ] [ 0.216436 0.494322 0.798294 ] [ 0.216436 0.505678 0.201706 ] [ 0.283564 0.994322 0.298294 ] [ 0.283564 0.005678 0.701706 ] [ 0.422669 0 0 ] [ 0.298294 0.283564 0.994322 ] [ 0.298294 0.716436 0.005678 ] [ 0.39831 0.39831 0.60169 ] [ 0.39831 0.60169 0.39831 ] [ 0.494322 0.798294 0.216436 ] [ 0.494322 0.201706 0.783564 ] [ 0.5 0.922669 0.5 ] [ 0.5 0.077331 0.5 ] [ 0.5 0.5 0.922669 ] [ 0.5 0.5 0.077331 ] [ 0.505678 0.798294 0.783564 ] [ 0.505678 0.201706 0.216436 ] [ 0.60169 0.39831 0.39831 ] [ 0.60169 0.60169 0.60169 ] [ 0.701706 0.283564 0.005678 ] [ 0.701706 0.716436 0.994322 ] [ 0.577331 0 0 ] [ 0.716436 0.994322 0.701706 ] [ 0.716436 0.005678 0.298294 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.68483022 "source-unit" "angstrom" } }