{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.63215 0.75 ] [ 0.5 0.86785 0.25 ] [ 0.5 0.13215 0.75 ] [ 0 0.36785 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0.75 0.25 0.5 ] [ 0.5 0.803885 0.75 ] [ 0.814692 0.122254 0.40214 ] [ 0.685308 0.622254 0.09786 ] [ 0.685308 0.377746 0.59786 ] [ 0.814692 0.877746 0.90214 ] [ 0 0.696115 0.25 ] [ 0 0.303885 0.75 ] [ 0.314692 0.622254 0.40214 ] [ 0.185308 0.122254 0.09786 ] [ 0.185308 0.877746 0.59786 ] [ 0.314692 0.377746 0.90214 ] [ 0.5 0.196115 0.25 ] [ 0.718344 0.630075 0.762899 ] [ 0.5 0.584406 0.25 ] [ 0.718344 0.369925 0.262899 ] [ 0.781656 0.130075 0.737101 ] [ 0 0.915594 0.75 ] [ 0.781656 0.869925 0.237101 ] [ 0.218344 0.130075 0.762899 ] [ 0 0.084406 0.25 ] [ 0.218344 0.869925 0.262899 ] [ 0.281656 0.630075 0.737101 ] [ 0.5 0.415594 0.75 ] [ 0.281656 0.369925 0.237101 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Ni" "Ni" "Ni" "Ni" "W" "W" "W" "W" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.18553977 "source-unit" "angstrom" } "b" { "source-value" 10.45351675 "source-unit" "angstrom" } "c" { "source-value" 7.42256251 "source-unit" "angstrom" } "beta" { "source-value" 133.00944056 "source-unit" "degree" } }