{ "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" [ [ 0.1757 0.076763 0.57742 ] [ 0.1757 0.423237 0.57742 ] [ 0.8243 0.576763 0.42258 ] [ 0.8243 0.923237 0.42258 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.321209 0.25 0.213457 ] [ 0.361044 0.75 0.500682 ] [ 0.516836 0.75 0.056141 ] [ 0.483164 0.25 0.943859 ] [ 0.638956 0.25 0.499318 ] [ 0.678791 0.75 0.786543 ] [ 0.15695 0.108466 0.199334 ] [ 0.15695 0.391534 0.199334 ] [ 0.219125 0.75 0.074729 ] [ 0.201121 0.607653 0.481441 ] [ 0.201121 0.892347 0.481441 ] [ 0.387629 0.25 0.563399 ] [ 0.341959 0.10649 0.895345 ] [ 0.341959 0.39351 0.895345 ] [ 0.517376 0.25 0.104053 ] [ 0.466593 0.75 0.663168 ] [ 0.533407 0.25 0.336832 ] [ 0.482624 0.75 0.895947 ] [ 0.658041 0.89351 0.104655 ] [ 0.658041 0.60649 0.104655 ] [ 0.612371 0.75 0.436601 ] [ 0.798879 0.107653 0.518559 ] [ 0.798879 0.392347 0.518559 ] [ 0.780875 0.25 0.925271 ] [ 0.84305 0.608466 0.800666 ] [ 0.84305 0.891534 0.800666 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Bi" "Bi" "P" "P" "P" "P" "P" "P" "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" 5.10936958 "source-unit" "angstrom" } "b" { "source-value" 9.00353541 "source-unit" "angstrom" } "c" { "source-value" 10.2652726 "source-unit" "angstrom" } "beta" { "source-value" 98.41270252 "source-unit" "degree" } }