{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.027732 0.726598 0.389402 ] [ 0.526597 0.166781 0.96035 ] [ 0.472333 0.819809 0.180481 ] [ 0.527667 0.180191 0.819519 ] [ 0.027667 0.319809 0.319519 ] [ 0.026597 0.333219 0.03965 ] [ 0.472268 0.226598 0.389402 ] [ 0.97246 0.268993 0.75 ] [ 0.473403 0.833219 0.46035 ] [ 0.527667 0.180191 0.680481 ] [ 0.526597 0.166781 0.53965 ] [ 0.02754 0.731007 0.25 ] [ 0.973403 0.666781 0.53965 ] [ 0.527732 0.773402 0.610598 ] [ 0.972333 0.680191 0.819519 ] [ 0.473403 0.833219 0.03965 ] [ 0.026597 0.333219 0.46035 ] [ 0.972268 0.273402 0.889402 ] [ 0.52754 0.768993 0.75 ] [ 0.472268 0.226598 0.110598 ] [ 0.972268 0.273402 0.610598 ] [ 0.47246 0.231007 0.25 ] [ 0.472333 0.819809 0.319519 ] [ 0.027732 0.726598 0.110598 ] [ 0.027667 0.319809 0.180481 ] [ 0.972333 0.680191 0.680481 ] [ 0.527732 0.773402 0.889402 ] [ 0.973403 0.666781 0.96035 ] [ 0.151358 0.329928 0.808886 ] [ 0.641929 0.87252 0.25 ] [ 0.186677 0.352188 0.561446 ] [ 0.80273 0.983303 0.575837 ] [ 0.69179 0.474563 0.784507 ] [ 0.334447 0.110715 0.62727 ] [ 0.665553 0.889285 0.37273 ] [ 0.19179 0.025437 0.215493 ] [ 0.348642 0.829928 0.691114 ] [ 0.19727 0.016697 0.075837 ] [ 0.858071 0.37252 0.25 ] [ 0.834447 0.389285 0.37273 ] [ 0.313323 0.852188 0.561446 ] [ 0.194178 0.024888 0.146149 ] [ 0.30273 0.516697 0.075837 ] [ 0.665553 0.889285 0.12727 ] [ 0.805822 0.975112 0.646149 ] [ 0.313323 0.852188 0.938554 ] [ 0.19179 0.025437 0.284507 ] [ 0.348642 0.829928 0.808886 ] [ 0.269934 0.107703 0.494096 ] [ 0.334447 0.110715 0.87273 ] [ 0.69179 0.474563 0.715493 ] [ 0.141929 0.62748 0.75 ] [ 0.80273 0.983303 0.924163 ] [ 0.186677 0.352188 0.938554 ] [ 0.686677 0.147812 0.438554 ] [ 0.30821 0.525437 0.215493 ] [ 0.358071 0.12748 0.75 ] [ 0.305822 0.524888 0.146149 ] [ 0.305822 0.524888 0.353851 ] [ 0.151358 0.329928 0.691114 ] [ 0.165553 0.610715 0.87273 ] [ 0.813323 0.647812 0.061446 ] [ 0.848642 0.670072 0.308886 ] [ 0.30821 0.525437 0.284507 ] [ 0.194178 0.024888 0.353851 ] [ 0.80821 0.974563 0.715493 ] [ 0.651358 0.170072 0.308886 ] [ 0.69727 0.483303 0.924163 ] [ 0.30273 0.516697 0.424163 ] [ 0.769934 0.392297 0.505904 ] [ 0.730066 0.892297 0.994096 ] [ 0.805822 0.975112 0.853851 ] [ 0.848642 0.670072 0.191114 ] [ 0.834447 0.389285 0.12727 ] [ 0.694178 0.475112 0.853851 ] [ 0.813323 0.647812 0.438554 ] [ 0.694178 0.475112 0.646149 ] [ 0.651358 0.170072 0.191114 ] [ 0.19727 0.016697 0.424163 ] [ 0.230066 0.607703 0.005904 ] [ 0.730066 0.892297 0.505904 ] [ 0.769934 0.392297 0.994096 ] [ 0.69727 0.483303 0.575837 ] [ 0.686677 0.147812 0.061446 ] [ 0.269934 0.107703 0.005904 ] [ 0.80821 0.974563 0.784507 ] [ 0.165553 0.610715 0.62727 ] [ 0.230066 0.607703 0.494096 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.57360156 "source-unit" "angstrom" } "b" { "source-value" 6.88757921 "source-unit" "angstrom" } "c" { "source-value" 47.50446069 "source-unit" "angstrom" } }