{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.506874 0 0.235771 ] [ 0.75 0.228398 0.997414 ] [ 0.75 0.771602 0.997414 ] [ 0.006874 0 0.764229 ] [ 0.993126 0 0.235771 ] [ 0.25 0.228398 0.002586 ] [ 0.25 0.771602 0.002586 ] [ 0.493126 0 0.764229 ] [ 0.006874 0.5 0.735771 ] [ 0.25 0.728398 0.497414 ] [ 0.25 0.271602 0.497414 ] [ 0.506874 0.5 0.264229 ] [ 0.493126 0.5 0.735771 ] [ 0.75 0.728398 0.502586 ] [ 0.75 0.271602 0.502586 ] [ 0.993126 0.5 0.264229 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "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" 5.93093968 "source-unit" "angstrom" } "b" { "source-value" 5.97078852 "source-unit" "angstrom" } "c" { "source-value" 8.2957718 "source-unit" "angstrom" } }