{ "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" [ [ 0.123714 0 0.906028 ] [ 0.876286 0 0.093972 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.623714 0.5 0.906028 ] [ 0.376286 0.5 0.093972 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.746066 0 0.688875 ] [ 0.253934 0 0.311125 ] [ 0.246066 0.5 0.688875 ] [ 0.753934 0.5 0.311125 ] [ 0.01456 0.737984 0.260973 ] [ 0.01456 0.262016 0.260973 ] [ 0.741047 0 0.225285 ] [ 0.258953 0 0.774715 ] [ 0.98544 0.737984 0.739027 ] [ 0.98544 0.262016 0.739027 ] [ 0.51456 0.237984 0.260973 ] [ 0.51456 0.762016 0.260973 ] [ 0.241047 0.5 0.225285 ] [ 0.758953 0.5 0.774715 ] [ 0.48544 0.237984 0.739027 ] [ 0.48544 0.762016 0.739027 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.22972559 "source-unit" "angstrom" } "b" { "source-value" 6.03547187 "source-unit" "angstrom" } "c" { "source-value" 5.96673026 "source-unit" "angstrom" } "beta" { "source-value" 124.36469626 "source-unit" "degree" } }