{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0.572824 0.951214 0.184788 ] [ 0.927176 0.451214 0.315212 ] [ 0.927176 0.951214 0.684788 ] [ 0.572824 0.451214 0.815212 ] [ 0.072824 0.048786 0.315212 ] [ 0.427176 0.048786 0.815212 ] [ 0.072824 0.548786 0.684788 ] [ 0.427176 0.548786 0.184788 ] [ 0 0.75 0.115183 ] [ 0.5 0.25 0.384817 ] [ 0.5 0.75 0.615183 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0 0.25 0.884817 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.194634 0.718093 0.415554 ] [ 0.694634 0.781907 0.915554 ] [ 0.694634 0.281907 0.084446 ] [ 0.305366 0.218093 0.084446 ] [ 0.194634 0.218093 0.584446 ] [ 0.805366 0.281907 0.584446 ] [ 0.305366 0.718093 0.915554 ] [ 0.805366 0.781907 0.415554 ] [ 0.725464 0.70651 0.01809 ] [ 0.774536 0.70651 0.51809 ] [ 0.274536 0.29349 0.98191 ] [ 0.440809 0.083546 0.365625 ] [ 0.225464 0.29349 0.48191 ] [ 0.277487 0.084733 0.085062 ] [ 0 0.25 0.641941 ] [ 0 0.75 0.358059 ] [ 0.559191 0.416454 0.365625 ] [ 0.277487 0.584733 0.914938 ] [ 0.222513 0.584733 0.414938 ] [ 0.722513 0.415267 0.085062 ] [ 0.722513 0.915267 0.914938 ] [ 0.940809 0.916454 0.134375 ] [ 0.725464 0.20651 0.98191 ] [ 0.440809 0.583546 0.634375 ] [ 0.222513 0.084733 0.585062 ] [ 0.559191 0.916454 0.634375 ] [ 0.274536 0.79349 0.01809 ] [ 0.225464 0.79349 0.51809 ] [ 0.774536 0.20651 0.48191 ] [ 0.5 0.25 0.141941 ] [ 0.777487 0.415267 0.585062 ] [ 0.940809 0.416454 0.865625 ] [ 0.059191 0.083546 0.865625 ] [ 0.777487 0.915267 0.414938 ] [ 0.059191 0.583546 0.134375 ] [ 0.5 0.75 0.858059 ] [ 0.315278 0.773325 0.314947 ] [ 0.684722 0.226675 0.685053 ] [ 0.184722 0.273325 0.185053 ] [ 0.315278 0.273325 0.685053 ] [ 0.815278 0.726675 0.814947 ] [ 0.184722 0.773325 0.814947 ] [ 0.684722 0.726675 0.314947 ] [ 0.815278 0.226675 0.185053 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 7.31031887 "source-unit" "angstrom" } "b" { "source-value" 11.11278956 "source-unit" "angstrom" } "c" { "source-value" 11.89247913 "source-unit" "angstrom" } }