{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.279529 0.026256 ] [ 0.5 0.720471 0.973744 ] [ 0.5 0.334603 0.247023 ] [ 0.5 0.220471 0.526256 ] [ 0.5 0.665397 0.752977 ] [ 0.5 0.779529 0.473744 ] [ 0 0.342622 0.664729 ] [ 0 0.657378 0.335271 ] [ 0.5 0.165397 0.747023 ] [ 0 0.157378 0.164729 ] [ 0 0.842622 0.835271 ] [ 0.5 0.834603 0.252977 ] [ 0 0.376112 0.955377 ] [ 0.5 0.325322 0.401695 ] [ 0.5 0.426406 0.115299 ] [ 0.5 0.174678 0.901695 ] [ 0 0.123888 0.455377 ] [ 0.5 0.141258 0.28092 ] [ 0 0.468307 0.280401 ] [ 0 0.623888 0.044623 ] [ 0.5 0.067508 0.084141 ] [ 0 0.876112 0.544623 ] [ 0.5 0.674678 0.598305 ] [ 0.5 0.432492 0.584141 ] [ 0 0.031693 0.780401 ] [ 0.5 0.641258 0.21908 ] [ 0.5 0.825322 0.098305 ] [ 0.5 0.858742 0.71908 ] [ 0.5 0.932492 0.915859 ] [ 0.5 0.073594 0.615299 ] [ 0.5 0.358742 0.78092 ] [ 0 0.968307 0.219599 ] [ 0.5 0.926406 0.384701 ] [ 0 0.531693 0.719599 ] [ 0.5 0.573594 0.884701 ] [ 0.5 0.567508 0.415859 ] [ 0.5 0.740632 0.352604 ] [ 0 0.775098 0.946335 ] [ 0 0.217941 0.736869 ] [ 0 0.724902 0.446335 ] [ 0 0.282059 0.236869 ] [ 0 0.275098 0.553665 ] [ 0.5 0.259368 0.647396 ] [ 0 0.782059 0.263131 ] [ 0 0.717941 0.763131 ] [ 0.5 0.759368 0.852604 ] [ 0 0.224902 0.053665 ] [ 0.5 0.240632 0.147396 ] ] } "species" { "source-value" [ "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Pa" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 4.00829448 "source-unit" "angstrom" } "b" { "source-value" 15.55615929 "source-unit" "angstrom" } "c" { "source-value" 18.08221085 "source-unit" "angstrom" } }