{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.217997 ] [ 0.666667 0.333333 0.115336 ] [ 0.666667 0.333333 0.551331 ] [ 0.333333 0.666667 0.448669 ] [ 0.333333 0.666667 0.884664 ] [ 0 0 0.782003 ] [ 0 0 0.345195 ] [ 0.333333 0.666667 0.321472 ] [ 0.666667 0.333333 0.678528 ] [ 0 0 0.654805 ] [ 0.333333 0.666667 0.011861 ] [ 0.666667 0.333333 0.988139 ] [ 0 0 0.077006 ] [ 0.666667 0.333333 0.256327 ] [ 0.666667 0.333333 0.410339 ] [ 0.333333 0.666667 0.589661 ] [ 0.333333 0.666667 0.743673 ] [ 0 0 0.922994 ] [ 0.968677 0.690297 0.053888 ] [ 0.356963 0.054953 0.279445 ] [ 0.69799 0.643037 0.279445 ] [ 0.666667 0.333333 0.193485 ] [ 0.72162 0.031323 0.053888 ] [ 0.309703 0.27838 0.053888 ] [ 0.945047 0.30201 0.279445 ] [ 0 0 0.139849 ] [ 0.635343 0.02363 0.387222 ] [ 0.02363 0.388287 0.612778 ] [ 0.364657 0.97637 0.612778 ] [ 0.333333 0.666667 0.526818 ] [ 0.388287 0.364657 0.387222 ] [ 0.97637 0.611713 0.387222 ] [ 0.611713 0.635343 0.612778 ] [ 0.666667 0.333333 0.473182 ] [ 0.30201 0.356963 0.720555 ] [ 0.690297 0.72162 0.946112 ] [ 0.031323 0.309703 0.946112 ] [ 0 0 0.860151 ] [ 0.054953 0.69799 0.720555 ] [ 0.643037 0.945047 0.720555 ] [ 0.27838 0.968677 0.946112 ] [ 0.333333 0.666667 0.806515 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.02988794 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }