{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.058279 0.75 ] [ 0 0.441721 0.25 ] [ 0 0.558279 0.75 ] [ 0.5 0.941721 0.25 ] [ 0.877277 0.118149 0.025325 ] [ 0.597656 0.433385 0.234842 ] [ 0.622723 0.381851 0.974675 ] [ 0.622723 0.618149 0.474675 ] [ 0.75 0.75 0 ] [ 0.902344 0.066615 0.765158 ] [ 0.877277 0.881851 0.525325 ] [ 0.597656 0.566615 0.734842 ] [ 0.25 0.75 0.5 ] [ 0.902344 0.933385 0.265158 ] [ 0.377277 0.618149 0.025325 ] [ 0.097656 0.933385 0.234842 ] [ 0.122723 0.881851 0.974675 ] [ 0.122723 0.118149 0.474675 ] [ 0.25 0.25 0 ] [ 0.402344 0.566615 0.765158 ] [ 0.377277 0.381851 0.525325 ] [ 0.097656 0.066615 0.734842 ] [ 0.75 0.25 0.5 ] [ 0.402344 0.433385 0.265158 ] [ 0.821163 0.178336 0.330962 ] [ 0.821163 0.821664 0.830962 ] [ 0.678837 0.321664 0.669038 ] [ 0.678837 0.678336 0.169038 ] [ 0.321163 0.678336 0.330962 ] [ 0.321163 0.321664 0.830962 ] [ 0.178837 0.821664 0.669038 ] [ 0.178837 0.178336 0.169038 ] [ 0.766848 0.801472 0.235416 ] [ 0.855356 0.095347 0.495033 ] [ 0.644644 0.404653 0.504967 ] [ 0.266848 0.698528 0.735416 ] [ 0.855356 0.904653 0.995033 ] [ 0.644644 0.595347 0.004967 ] [ 0.374666 0.362913 0.742355 ] [ 0.733152 0.698528 0.764584 ] [ 0.374666 0.637087 0.242355 ] [ 0.125334 0.862913 0.757645 ] [ 0.125334 0.137087 0.257645 ] [ 0.233152 0.801472 0.264584 ] [ 0.266848 0.301472 0.235416 ] [ 0.355356 0.595347 0.495033 ] [ 0.144644 0.904653 0.504967 ] [ 0.766848 0.198528 0.735416 ] [ 0.355356 0.404653 0.995033 ] [ 0.144644 0.095347 0.004967 ] [ 0.874666 0.862913 0.742355 ] [ 0.233152 0.198528 0.764584 ] [ 0.874666 0.137087 0.242355 ] [ 0.625334 0.362913 0.757645 ] [ 0.625334 0.637087 0.257645 ] [ 0.733152 0.301472 0.264584 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "B" "B" "B" "B" "B" "B" "B" "B" "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" 12.0520533395 "source-unit" "angstrom" } "b" { "source-value" 9.55139880776 "source-unit" "angstrom" } "c" { "source-value" 8.74967389471 "source-unit" "angstrom" } "beta" { "source-value" 137.258839615 "source-unit" "degree" } }