{ "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" [ [ 0.803608 0 0.676471 ] [ 0.196392 0 0.323529 ] [ 0.303608 0.5 0.676471 ] [ 0.696392 0.5 0.323529 ] [ 0.945427 0 0.654114 ] [ 0.054573 0 0.345886 ] [ 0.174288 0.5 0.738425 ] [ 0.825712 0.5 0.261575 ] [ 0.8792 0.5 0.914153 ] [ 0.1208 0.5 0.085847 ] [ 0.445427 0.5 0.654114 ] [ 0.554573 0.5 0.345886 ] [ 0.674288 0 0.738425 ] [ 0.325712 0 0.261575 ] [ 0.3792 0 0.914153 ] [ 0.6208 0 0.085847 ] [ 0.771421 0.5 0.58101 ] [ 0.228579 0.5 0.41899 ] [ 0.271421 0 0.58101 ] [ 0.728579 0 0.41899 ] ] } "species" { "source-value" [ "Pa" "Pa" "Pa" "Pa" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 18.1152360558 "source-unit" "angstrom" } "b" { "source-value" 4.03652641 "source-unit" "angstrom" } "c" { "source-value" 10.0422095321 "source-unit" "angstrom" } "beta" { "source-value" 115.859023287 "source-unit" "degree" } }