{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.48443 0 0.767833 ] [ 0.75 0.217255 0.005 ] [ 0.01557 0 0.767833 ] [ 0.75 0.782745 0.005 ] [ 0.25 0.217255 0.995 ] [ 0.98443 0 0.232167 ] [ 0.25 0.782745 0.995 ] [ 0.51557 0 0.232167 ] [ 0.98443 0.5 0.267833 ] [ 0.25 0.717255 0.505 ] [ 0.51557 0.5 0.267833 ] [ 0.25 0.282745 0.505 ] [ 0.75 0.717255 0.495 ] [ 0.48443 0.5 0.732167 ] [ 0.75 0.282745 0.495 ] [ 0.01557 0.5 0.732167 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "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" 5.987412 "source-unit" "angstrom" } "b" { "source-value" 5.9966121 "source-unit" "angstrom" } "c" { "source-value" 8.5056256 "source-unit" "angstrom" } }