{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.099379 0.338449 ] [ 0 0.144873 0.578286 ] [ 0 0.156839 0.170688 ] [ 0.5 0.343161 0.670688 ] [ 0.5 0.355127 0.078286 ] [ 0 0.400621 0.838449 ] [ 0 0.599379 0.161551 ] [ 0.5 0.644873 0.921714 ] [ 0.5 0.656839 0.329312 ] [ 0 0.843161 0.829312 ] [ 0 0.855127 0.421714 ] [ 0.5 0.900621 0.661551 ] [ 0.5 0.119266 0.897852 ] [ 0 0.380734 0.397852 ] [ 0 0.619266 0.602148 ] [ 0.5 0.880734 0.102148 ] [ 0.5 0.102246 0.112134 ] [ 0 0.163325 0.378414 ] [ 0.5 0.336675 0.878414 ] [ 0 0.397754 0.612134 ] [ 0 0.602246 0.387866 ] [ 0.5 0.663325 0.121586 ] [ 0 0.836675 0.621586 ] [ 0.5 0.897754 0.887866 ] [ 0.5 0.11933 0.65331 ] [ 0 0.38067 0.15331 ] [ 0 0.61933 0.84669 ] [ 0.5 0.88067 0.34669 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.61602282 "source-unit" "angstrom" } "b" { "source-value" 8.5691076 "source-unit" "angstrom" } "c" { "source-value" 9.52206571 "source-unit" "angstrom" } }