{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnca" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0 0.561273 ] [ 0.25 0.5 0.938727 ] [ 0.25 0 0.438727 ] [ 0.75 0.5 0.061273 ] [ 0.534178 0.136425 0.845579 ] [ 0.034178 0.363575 0.654421 ] [ 0.465822 0.636425 0.654421 ] [ 0.965822 0.863575 0.845579 ] [ 0.465822 0.863575 0.154421 ] [ 0.965822 0.636425 0.345579 ] [ 0.534178 0.363575 0.345579 ] [ 0.034178 0.136425 0.154421 ] [ 0.25 0.5 0.566672 ] [ 0.75 0 0.933328 ] [ 0.75 0.5 0.433328 ] [ 0.25 0 0.066672 ] [ 0.663719 0.194093 0.708858 ] [ 0.163719 0.305907 0.791142 ] [ 0.336281 0.694093 0.791142 ] [ 0.836281 0.805907 0.708858 ] [ 0.336281 0.805907 0.291142 ] [ 0.836281 0.694093 0.208858 ] [ 0.663719 0.305907 0.208858 ] [ 0.163719 0.194093 0.291142 ] [ 0.049495 0.345596 0.067406 ] [ 0.549495 0.154404 0.432594 ] [ 0.950505 0.845596 0.432594 ] [ 0.450505 0.654404 0.067406 ] [ 0.950505 0.654404 0.932594 ] [ 0.450505 0.845596 0.567406 ] [ 0.049495 0.154404 0.567406 ] [ 0.549495 0.345596 0.932594 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.15247196 "source-unit" "angstrom" } "b" { "source-value" 6.93791824 "source-unit" "angstrom" } "c" { "source-value" 10.54198062 "source-unit" "angstrom" } }