{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0.25 0.226208 ] [ 0.5 0 0.5 ] [ 0 0.75 0.773792 ] [ 0 0.25 0.754052 ] [ 0 0.75 0.245948 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.25 0.618668 ] [ 0 0.456032 0.371347 ] [ 0.5 0.25 0.112953 ] [ 0.5 0.75 0.132679 ] [ 0 0.482389 0.879925 ] [ 0 0.017611 0.879925 ] [ 0 0.517611 0.120075 ] [ 0.5 0.25 0.867321 ] [ 0.5 0.75 0.887047 ] [ 0 0.543968 0.628653 ] [ 0 0.956032 0.628653 ] [ 0 0.043968 0.371347 ] [ 0.5 0.75 0.381332 ] [ 0 0.982389 0.120075 ] ] } "species" { "source-value" [ "Er" "Er" "Er" "Er" "Zr" "Zr" "Zr" "Zr" "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" 3.59958544 "source-unit" "angstrom" } "b" { "source-value" 7.50647146 "source-unit" "angstrom" } "c" { "source-value" 10.59401465 "source-unit" "angstrom" } }