{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.997982 0.353335 0.839388 ] [ 0.459349 0.278328 0.528719 ] [ 0.540651 0.778328 0.471281 ] [ 0.002018 0.853335 0.160612 ] [ 0.088176 0.848324 0.666495 ] [ 0.911824 0.348324 0.333505 ] [ 0.51884 0.500532 0.277419 ] [ 0.650014 0.090044 0.389717 ] [ 0.682704 0.868357 0.745448 ] [ 0.739306 0.389086 0.693178 ] [ 0.041501 0.642681 0.957265 ] [ 0.14559 0.215256 0.628905 ] [ 0.85441 0.715256 0.371095 ] [ 0.958499 0.142681 0.042735 ] [ 0.260694 0.889086 0.306822 ] [ 0.317296 0.368357 0.254552 ] [ 0.349986 0.590044 0.610283 ] [ 0.48116 0.000532 0.722581 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "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" 5.95718169 "source-unit" "angstrom" } "b" { "source-value" 6.09211552 "source-unit" "angstrom" } "c" { "source-value" 6.47570622 "source-unit" "angstrom" } "beta" { "source-value" 95.20733655 "source-unit" "degree" } }