{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.043898 0.5 0.746849 ] [ 0.956102 0.5 0.253151 ] [ 0.543898 0 0.746849 ] [ 0.456102 0 0.253151 ] [ 0.885111 0 0.906455 ] [ 0.114889 0 0.093545 ] [ 0.825415 0 0.563555 ] [ 0.174585 0 0.436445 ] [ 0.7669 0 0.221134 ] [ 0.2331 0 0.778866 ] [ 0.385111 0.5 0.906455 ] [ 0.614889 0.5 0.093545 ] [ 0.325415 0.5 0.563555 ] [ 0.674585 0.5 0.436445 ] [ 0.2669 0.5 0.221134 ] [ 0.7331 0.5 0.778866 ] [ 0 0 0 ] [ 0.761031 0 0.76284 ] [ 0.238969 0 0.23716 ] [ 0.916917 0 0.712693 ] [ 0.083083 0 0.287307 ] [ 0.203654 0.5 0.427556 ] [ 0.796346 0.5 0.572444 ] [ 0.861162 0 0.387404 ] [ 0.138838 0 0.612596 ] [ 0.142203 0.5 0.10801 ] [ 0.857797 0.5 0.89199 ] [ 0.832134 0 0.086489 ] [ 0.167866 0 0.913511 ] [ 0.5 0.5 0 ] [ 0.261031 0.5 0.76284 ] [ 0.738969 0.5 0.23716 ] [ 0.416917 0.5 0.712693 ] [ 0.583083 0.5 0.287307 ] [ 0.703654 0 0.427556 ] [ 0.296346 0 0.572444 ] [ 0.361162 0.5 0.387404 ] [ 0.638838 0.5 0.612596 ] [ 0.642203 0 0.10801 ] [ 0.357797 0 0.89199 ] [ 0.332134 0.5 0.086489 ] [ 0.667866 0.5 0.913511 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 16.1525289918 "source-unit" "angstrom" } "b" { "source-value" 3.84334947 "source-unit" "angstrom" } "c" { "source-value" 9.23877605839 "source-unit" "angstrom" } "beta" { "source-value" 100.86866397 "source-unit" "degree" } }