{ "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" [ [ 0.994203 0.5 0.24578 ] [ 0.005797 0.5 0.75422 ] [ 0.494203 0 0.24578 ] [ 0.505797 0 0.75422 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.270509 0.733593 0.23556 ] [ 0.229491 0.233593 0.76444 ] [ 0.729491 0.266407 0.76444 ] [ 0.770509 0.766407 0.23556 ] [ 0.064437 0 0.33406 ] [ 0.935563 0 0.66594 ] [ 0.770509 0.233593 0.23556 ] [ 0.729491 0.733593 0.76444 ] [ 0.229491 0.766407 0.76444 ] [ 0.270509 0.266407 0.23556 ] [ 0.564437 0.5 0.33406 ] [ 0.435563 0.5 0.66594 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nb" "Nb" "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" 10.6704464518 "source-unit" "angstrom" } "b" { "source-value" 6.12826719378 "source-unit" "angstrom" } "c" { "source-value" 8.65067340696 "source-unit" "angstrom" } "beta" { "source-value" 144.618685243 "source-unit" "degree" } }