{ "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" [ [ 0.25 0.25 0 ] [ 0 0 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.211627 0.5 0.246557 ] [ 0.032097 0.263988 0.769358 ] [ 0.032097 0.736012 0.769358 ] [ 0.200577 0 0.239384 ] [ 0.799423 0 0.760616 ] [ 0.967903 0.263988 0.230642 ] [ 0.967903 0.736012 0.230642 ] [ 0.788373 0.5 0.753443 ] [ 0.711627 0 0.246557 ] [ 0.532097 0.763988 0.769358 ] [ 0.532097 0.236012 0.769358 ] [ 0.700577 0.5 0.239384 ] [ 0.299423 0.5 0.760616 ] [ 0.467903 0.763988 0.230642 ] [ 0.467903 0.236012 0.230642 ] [ 0.288373 0 0.753443 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 10.93226808 "source-unit" "angstrom" } "b" { "source-value" 5.65848189 "source-unit" "angstrom" } "c" { "source-value" 5.60309531 "source-unit" "angstrom" } "beta" { "source-value" 118.59300972 "source-unit" "degree" } }