{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.720256 0.184083 0.05709 ] [ 0.5 0.609705 0.25 ] [ 0.279744 0.184083 0.44291 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.720256 0.815917 0.55709 ] [ 0 0.888368 0.25 ] [ 0.5 0.390295 0.75 ] [ 0 0.111632 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.279744 0.815917 0.94291 ] [ 0.809376 0.504943 0.161064 ] [ 0.685962 0.002664 0.340006 ] [ 0.314038 0.002664 0.159994 ] [ 0.190624 0.504943 0.338936 ] [ 0.685962 0.997336 0.840006 ] [ 0.314038 0.997336 0.659994 ] [ 0.809376 0.495057 0.661064 ] [ 0.190624 0.495057 0.838936 ] [ 0.5 0.331275 0.25 ] [ 0.677581 0.835579 0.082498 ] [ 0.81433 0.661505 0.409855 ] [ 0 0.161663 0.25 ] [ 0.677581 0.164421 0.582498 ] [ 0.18567 0.661505 0.090145 ] [ 0.322419 0.835579 0.417502 ] [ 0.81433 0.338495 0.909855 ] [ 0.18567 0.338495 0.590145 ] [ 0.322419 0.164421 0.917502 ] [ 0.5 0.668725 0.75 ] [ 0 0.838337 0.75 ] [ 0.87383 0.247784 0.184173 ] [ 0.029537 0.595642 0.098891 ] [ 0.934512 0.058588 0.330329 ] [ 0.559622 0.432895 0.166412 ] [ 0.370494 0.24147 0.19179 ] [ 0.679097 0.671943 0.063221 ] [ 0.763834 0.919015 0.001967 ] [ 0.629506 0.24147 0.30821 ] [ 0.065488 0.058588 0.169671 ] [ 0.763834 0.080985 0.501967 ] [ 0.265588 0.60519 0.995507 ] [ 0.704087 0.636721 0.30827 ] [ 0.029537 0.404358 0.598891 ] [ 0.507196 0.879413 0.071099 ] [ 0.770505 0.874581 0.18966 ] [ 0.440378 0.432895 0.333588 ] [ 0.770505 0.125419 0.68966 ] [ 0.295913 0.636721 0.19173 ] [ 0.834422 0.825394 0.433387 ] [ 0.734412 0.60519 0.504493 ] [ 0.12617 0.247784 0.315827 ] [ 0.507196 0.120587 0.571099 ] [ 0.679097 0.328057 0.563221 ] [ 0.165578 0.825394 0.066613 ] [ 0.320903 0.671943 0.436779 ] [ 0.834422 0.174606 0.933387 ] [ 0.87383 0.752216 0.684173 ] [ 0.492804 0.879413 0.428901 ] [ 0.165578 0.174606 0.566613 ] [ 0.265588 0.39481 0.495507 ] [ 0.229495 0.874581 0.31034 ] [ 0.704087 0.363279 0.80827 ] [ 0.559622 0.567105 0.666412 ] [ 0.229495 0.125419 0.81034 ] [ 0.970463 0.595642 0.401109 ] [ 0.492804 0.120587 0.928901 ] [ 0.295913 0.363279 0.69173 ] [ 0.734412 0.39481 0.004493 ] [ 0.236166 0.919015 0.498033 ] [ 0.934512 0.941412 0.830329 ] [ 0.370494 0.75853 0.69179 ] [ 0.320903 0.328057 0.936779 ] [ 0.236166 0.080985 0.998033 ] [ 0.629506 0.75853 0.80821 ] [ 0.440378 0.567105 0.833588 ] [ 0.065488 0.941412 0.669671 ] [ 0.970463 0.404358 0.901109 ] [ 0.12617 0.752216 0.815827 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "P" "P" "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" "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" 8.81363645 "source-unit" "angstrom" } "b" { "source-value" 9.44990204 "source-unit" "angstrom" } "c" { "source-value" 12.85301114 "source-unit" "angstrom" } "beta" { "source-value" 98.04565758 "source-unit" "degree" } }