{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.507499 0.562609 0.335705 ] [ 0.992501 0.437391 0.835705 ] [ 0.007499 0.937391 0.664295 ] [ 0.492501 0.062609 0.164295 ] [ 0.213339 0.760355 0.909596 ] [ 0.286661 0.239645 0.409596 ] [ 0.713339 0.739645 0.090404 ] [ 0.786661 0.260355 0.590404 ] [ 0.443396 0.553684 0.631181 ] [ 0.056604 0.446316 0.131181 ] [ 0.943396 0.946316 0.368819 ] [ 0.556604 0.053684 0.868819 ] [ 0.562249 0.715456 0.814844 ] [ 0.937751 0.284544 0.314844 ] [ 0.062249 0.784544 0.185156 ] [ 0.437751 0.215456 0.685156 ] [ 0.036327 0.578795 0.5634 ] [ 0.463673 0.421205 0.0634 ] [ 0.536327 0.921205 0.4366 ] [ 0.963673 0.078795 0.9366 ] [ 0.516252 0.824473 0.751011 ] [ 0.983748 0.175527 0.251011 ] [ 0.016252 0.675527 0.248989 ] [ 0.483748 0.324473 0.748989 ] [ 0.854936 0.698324 0.843479 ] [ 0.645064 0.301676 0.343479 ] [ 0.354936 0.801676 0.156521 ] [ 0.145064 0.198324 0.656521 ] [ 0.440653 0.601085 0.772818 ] [ 0.059347 0.398915 0.272818 ] [ 0.940653 0.898915 0.227182 ] [ 0.559347 0.101085 0.727182 ] [ 0.413863 0.741253 0.919199 ] [ 0.086137 0.258747 0.419199 ] [ 0.913863 0.758747 0.080801 ] [ 0.586137 0.241253 0.580801 ] [ 0.977107 0.558608 0.456827 ] [ 0.522893 0.441392 0.956827 ] [ 0.477107 0.941392 0.543173 ] [ 0.022893 0.058608 0.043173 ] [ 0.974306 0.704271 0.597367 ] [ 0.525694 0.295729 0.097367 ] [ 0.474306 0.795729 0.402633 ] [ 0.025694 0.204271 0.902633 ] [ 0.577139 0.516312 0.129948 ] [ 0.922861 0.483688 0.629948 ] [ 0.077139 0.983688 0.870052 ] [ 0.422861 0.016312 0.370052 ] [ 0.369203 0.559822 0.562275 ] [ 0.130797 0.440178 0.062275 ] [ 0.869203 0.940178 0.437725 ] [ 0.630797 0.059822 0.937725 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.791077 "source-unit" "angstrom" } "b" { "source-value" 10.79553606 "source-unit" "angstrom" } "c" { "source-value" 13.36699752 "source-unit" "angstrom" } }