{ "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 0.25 0 ] [ 0 0.750854 0.75 ] [ 0.240853 0.088001 0.499356 ] [ 0.75 0.25 0.5 ] [ 0.240853 0.911999 0.999356 ] [ 0.759147 0.088001 0.000644 ] [ 0.759147 0.911999 0.500644 ] [ 0 0.249146 0.25 ] [ 0.75 0.75 0 ] [ 0.5 0.250854 0.75 ] [ 0.740853 0.588001 0.499356 ] [ 0.25 0.75 0.5 ] [ 0.740853 0.411999 0.999356 ] [ 0.259147 0.588001 0.000644 ] [ 0.259147 0.411999 0.500644 ] [ 0.5 0.749146 0.25 ] [ 0.5 0.083122 0.25 ] [ 0.5 0.916878 0.75 ] [ 0 0.583122 0.25 ] [ 0 0.416878 0.75 ] [ 0 0.915331 0.25 ] [ 0 0.084669 0.75 ] [ 0.5 0.415331 0.25 ] [ 0.5 0.584669 0.75 ] [ 0.894963 0.751091 0.365139 ] [ 0.105037 0.751091 0.134861 ] [ 0.353079 0.072673 0.862496 ] [ 0.139026 0.07189 0.136815 ] [ 0.139026 0.92811 0.636815 ] [ 0.646921 0.072673 0.637504 ] [ 0.353079 0.927327 0.362496 ] [ 0.860974 0.07189 0.363185 ] [ 0.860974 0.92811 0.863185 ] [ 0.646921 0.927327 0.137504 ] [ 0.894963 0.248909 0.865139 ] [ 0.105037 0.248909 0.634861 ] [ 0.394963 0.251091 0.365139 ] [ 0.605037 0.251091 0.134861 ] [ 0.853079 0.572673 0.862496 ] [ 0.639026 0.57189 0.136815 ] [ 0.639026 0.42811 0.636815 ] [ 0.146921 0.572673 0.637504 ] [ 0.853079 0.427327 0.362496 ] [ 0.360974 0.57189 0.363185 ] [ 0.360974 0.42811 0.863185 ] [ 0.146921 0.427327 0.137504 ] [ 0.394963 0.748909 0.865139 ] [ 0.605037 0.748909 0.634861 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "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" 5.04853487 "source-unit" "angstrom" } "b" { "source-value" 8.77772606 "source-unit" "angstrom" } "c" { "source-value" 9.80166362 "source-unit" "angstrom" } "beta" { "source-value" 99.96200012 "source-unit" "degree" } }