{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.125855 0.125344 0.000604 ] [ 0.125855 0.874656 0.500604 ] [ 0.625855 0.625344 0.000604 ] [ 0.625855 0.374656 0.500604 ] [ 0.03456 0.383535 0.336462 ] [ 0.53456 0.116465 0.836462 ] [ 0.53456 0.883535 0.336462 ] [ 0.03456 0.616465 0.836462 ] [ 0.697901 0.135612 0.165507 ] [ 0.197901 0.364388 0.665507 ] [ 0.197901 0.635612 0.165507 ] [ 0.697901 0.864388 0.665507 ] [ 0.913445 0.1774 0.296982 ] [ 0.728573 0.124455 0.005016 ] [ 0.041471 0.208403 0.658978 ] [ 0.121891 0.435723 0.198679 ] [ 0.228573 0.375545 0.505016 ] [ 0.041471 0.791597 0.158978 ] [ 0.121891 0.564277 0.698679 ] [ 0.413445 0.3226 0.796982 ] [ 0.413445 0.6774 0.296982 ] [ 0.228573 0.624455 0.005016 ] [ 0.541471 0.708403 0.658978 ] [ 0.621891 0.935723 0.198679 ] [ 0.728573 0.875545 0.505016 ] [ 0.541471 0.291597 0.158978 ] [ 0.621891 0.064277 0.698679 ] [ 0.913445 0.8226 0.796982 ] [ 0.380675 0.043671 0.348202 ] [ 0.380675 0.956329 0.848202 ] [ 0.880675 0.543671 0.348202 ] [ 0.880675 0.456329 0.848202 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.96974773 "source-unit" "angstrom" } "b" { "source-value" 6.98386355 "source-unit" "angstrom" } "c" { "source-value" 9.14937105 "source-unit" "angstrom" } "beta" { "source-value" 112.00336164 "source-unit" "degree" } }