{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.83563 0.365974 ] [ 0 0.16437 0.634026 ] [ 0.5 0.16437 0.865974 ] [ 0.5 0.83563 0.134026 ] [ 0.5 0.33563 0.365974 ] [ 0.5 0.66437 0.634026 ] [ 0 0.66437 0.865974 ] [ 0 0.33563 0.134026 ] [ 0.5 0.162538 0.405242 ] [ 0.5 0.837462 0.594758 ] [ 0 0.837462 0.905242 ] [ 0 0.162538 0.094758 ] [ 0 0.930531 0.352399 ] [ 0 0.069469 0.647601 ] [ 0.5 0.069469 0.852399 ] [ 0.5 0.930531 0.147601 ] [ 0 0.662538 0.405242 ] [ 0 0.337462 0.594758 ] [ 0.5 0.337462 0.905242 ] [ 0.5 0.662538 0.094758 ] [ 0.5 0.430531 0.352399 ] [ 0.5 0.569469 0.647601 ] [ 0 0.569469 0.852399 ] [ 0 0.430531 0.147601 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "H" "H" "H" "H" "H" "H" "H" "H" "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" 4.2565669 "source-unit" "angstrom" } "b" { "source-value" 10.40735666 "source-unit" "angstrom" } "c" { "source-value" 6.95330954 "source-unit" "angstrom" } }