{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.098039 0.75 0.708386 ] [ 0.901961 0.25 0.291614 ] [ 0.338346 0.75 0.073172 ] [ 0.661654 0.25 0.926828 ] [ 0.341992 0.75 0.41085 ] [ 0.658008 0.25 0.58915 ] [ 0.371748 0.25 0.222262 ] [ 0.628252 0.75 0.777738 ] [ 0.78653 0.75 0.424472 ] [ 0.21347 0.25 0.575528 ] [ 0.848197 0.75 0.08312 ] [ 0.151803 0.25 0.91688 ] [ 0.285406 0.470682 0.258221 ] [ 0.714594 0.970682 0.741779 ] [ 0.714594 0.529318 0.741779 ] [ 0.285406 0.029318 0.258221 ] [ 0.674269 0.530594 0.432572 ] [ 0.325731 0.030594 0.567428 ] [ 0.325731 0.469406 0.567428 ] [ 0.674269 0.969406 0.432572 ] [ 0.987071 0.75 0.402357 ] [ 0.012929 0.25 0.597643 ] [ 0.523077 0.25 0.146626 ] [ 0.476923 0.75 0.853374 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "B" "B" "B" "B" "Cl" "Cl" "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" 6.53377627 "source-unit" "angstrom" } "b" { "source-value" 5.38648179 "source-unit" "angstrom" } "c" { "source-value" 11.52362586 "source-unit" "angstrom" } "beta" { "source-value" 95.818341 "source-unit" "degree" } }