{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.777142 0.5 0.336777 ] [ 0.222858 0.5 0.663223 ] [ 0.277142 0 0.336777 ] [ 0.722858 0 0.663223 ] [ 0 0 0.5 ] [ 0 0.741978 0 ] [ 0 0.258022 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.241978 0 ] [ 0.5 0.758022 0 ] [ 0.103471 0.5 0.958203 ] [ 0.896529 0.5 0.041797 ] [ 0.096928 0 0.903297 ] [ 0.903072 0 0.096703 ] [ 0.898246 0.221724 0.608379 ] [ 0.898246 0.778276 0.608379 ] [ 0.101754 0.221724 0.391621 ] [ 0.101754 0.778276 0.391621 ] [ 0.603471 0 0.958203 ] [ 0.396529 0 0.041797 ] [ 0.596928 0.5 0.903297 ] [ 0.403072 0.5 0.096703 ] [ 0.398246 0.721724 0.608379 ] [ 0.398246 0.278276 0.608379 ] [ 0.601754 0.721724 0.391621 ] [ 0.601754 0.278276 0.391621 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 11.1220824043 "source-unit" "angstrom" } "b" { "source-value" 5.9536256242 "source-unit" "angstrom" } "c" { "source-value" 5.03621717643 "source-unit" "angstrom" } "beta" { "source-value" 109.74585769 "source-unit" "degree" } }