{ "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 0.318603 0.75 ] [ 0 0.681397 0.25 ] [ 0.5 0.818603 0.75 ] [ 0.5 0.181397 0.25 ] [ 0 0.326317 0.25 ] [ 0 0.673683 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.826317 0.25 ] [ 0.5 0.173683 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.082388 0.210495 0.096277 ] [ 0.917612 0.210495 0.403723 ] [ 0.917612 0.789505 0.903723 ] [ 0.082388 0.789505 0.596277 ] [ 0.300957 0.046601 0.599362 ] [ 0.699043 0.046601 0.900638 ] [ 0 0.936765 0.25 ] [ 0 0.063235 0.75 ] [ 0.300957 0.953399 0.099362 ] [ 0.699043 0.953399 0.400638 ] [ 0.582388 0.710495 0.096277 ] [ 0.417612 0.710495 0.403723 ] [ 0.417612 0.289505 0.903723 ] [ 0.582388 0.289505 0.596277 ] [ 0.800957 0.546601 0.599362 ] [ 0.199043 0.546601 0.900638 ] [ 0.5 0.436765 0.25 ] [ 0.5 0.563235 0.75 ] [ 0.800957 0.453399 0.099362 ] [ 0.199043 0.453399 0.400638 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 6.49021403956 "source-unit" "angstrom" } "b" { "source-value" 8.22621859873 "source-unit" "angstrom" } "c" { "source-value" 6.67769620665 "source-unit" "angstrom" } "beta" { "source-value" 115.069306994 "source-unit" "degree" } }