{ "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 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.246323 0.5 0.265637 ] [ 0.992822 0.256422 0.737307 ] [ 0.992822 0.743578 0.737307 ] [ 0.757756 0.5 0.26618 ] [ 0.242244 0.5 0.73382 ] [ 0.007178 0.256422 0.262693 ] [ 0.007178 0.743578 0.262693 ] [ 0.753677 0.5 0.734363 ] [ 0.746323 0 0.265637 ] [ 0.492822 0.756422 0.737307 ] [ 0.492822 0.243578 0.737307 ] [ 0.257756 0 0.26618 ] [ 0.742244 0 0.73382 ] [ 0.507178 0.756422 0.262693 ] [ 0.507178 0.243578 0.262693 ] [ 0.253677 0 0.734363 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Ni" "Ni" "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" 10.41968468 "source-unit" "angstrom" } "b" { "source-value" 5.9474857 "source-unit" "angstrom" } "c" { "source-value" 5.98749559 "source-unit" "angstrom" } "beta" { "source-value" 124.82280788 "source-unit" "degree" } }