{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.059596 0.5 0.74199 ] [ 0.958556 0.5 0.201149 ] [ 0.559596 0 0.74199 ] [ 0.458556 0 0.201149 ] [ 0.121991 0 0.078072 ] [ 0.15746 0 0.434907 ] [ 0.243166 0 0.7719 ] [ 0.773294 0 0.246862 ] [ 0.83503 0 0.579233 ] [ 0.877413 0 0.903476 ] [ 0.621991 0.5 0.078072 ] [ 0.65746 0.5 0.434907 ] [ 0.743166 0.5 0.7719 ] [ 0.273294 0.5 0.246862 ] [ 0.33503 0.5 0.579233 ] [ 0.377413 0.5 0.903476 ] [ 0.759584 0 0.746461 ] [ 0.854045 0.5 0.90829 ] [ 0.259584 0.5 0.746461 ] [ 0.354045 0 0.90829 ] [ 0.058373 0 0.293253 ] [ 0.115442 0 0.605434 ] [ 0.148073 0 0.891158 ] [ 0.14084 0.5 0.112875 ] [ 0.196682 0.5 0.427314 ] [ 0.23918 0 0.245174 ] [ 0.801238 0.5 0.572074 ] [ 0.84486 0 0.111115 ] [ 0.874397 0 0.395632 ] [ 0.940432 0 0.717871 ] [ 0.00035 0 0.015758 ] [ 0.558373 0.5 0.293253 ] [ 0.615442 0.5 0.605434 ] [ 0.648073 0.5 0.891158 ] [ 0.64084 0 0.112875 ] [ 0.696682 0 0.427314 ] [ 0.73918 0.5 0.245174 ] [ 0.301238 0 0.572074 ] [ 0.34486 0.5 0.111115 ] [ 0.374397 0.5 0.395632 ] [ 0.440432 0.5 0.717871 ] [ 0.50035 0.5 0.015758 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "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" 14.81016956 "source-unit" "angstrom" } "b" { "source-value" 3.80419486 "source-unit" "angstrom" } "c" { "source-value" 9.39857034 "source-unit" "angstrom" } "beta" { "source-value" 99.74193161 "source-unit" "degree" } }