{ "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" [ [ 0.25 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0 0.568412 0.25 ] [ 0 0.431588 0.75 ] [ 0.5 0.068412 0.25 ] [ 0.5 0.931588 0.75 ] [ 0.08425 0.96673 0.702009 ] [ 0.91575 0.96673 0.797991 ] [ 0.91575 0.03327 0.297991 ] [ 0.08425 0.03327 0.202009 ] [ 0.58425 0.46673 0.702009 ] [ 0.41575 0.46673 0.797991 ] [ 0.41575 0.53327 0.297991 ] [ 0.58425 0.53327 0.202009 ] [ 0.971738 0.309074 0.922161 ] [ 0.028262 0.309074 0.577839 ] [ 0.028262 0.690926 0.077839 ] [ 0.971738 0.690926 0.422161 ] [ 0.282667 0.049541 0.654132 ] [ 0.717333 0.049541 0.845868 ] [ 0.717333 0.950459 0.345868 ] [ 0.282667 0.950459 0.154132 ] [ 0 0.107183 0.25 ] [ 0 0.892817 0.75 ] [ 0.471738 0.809074 0.922161 ] [ 0.528262 0.809074 0.577839 ] [ 0.528262 0.190926 0.077839 ] [ 0.471738 0.190926 0.422161 ] [ 0.782667 0.549541 0.654132 ] [ 0.217333 0.549541 0.845868 ] [ 0.217333 0.450459 0.345868 ] [ 0.782667 0.450459 0.154132 ] [ 0.5 0.607183 0.25 ] [ 0.5 0.392817 0.75 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.0878088205 "source-unit" "angstrom" } "b" { "source-value" 8.05169261102 "source-unit" "angstrom" } "c" { "source-value" 7.6364339456 "source-unit" "angstrom" } "beta" { "source-value" 111.411508105 "source-unit" "degree" } }