{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.082762 0.888368 ] [ 0 0.917238 0.111632 ] [ 0 0.917238 0.388368 ] [ 0.5 0.861566 0.75 ] [ 0 0.082762 0.611632 ] [ 0.5 0.138434 0.25 ] [ 0.5 0.582762 0.888368 ] [ 0.5 0.417238 0.111632 ] [ 0.5 0.417238 0.388368 ] [ 0 0.361566 0.75 ] [ 0.5 0.582762 0.611632 ] [ 0 0.638434 0.25 ] [ 0.5 0.840376 0.25 ] [ 0.5 0.159624 0.75 ] [ 0.5 0.883539 0.53903 ] [ 0.5 0.116461 0.46097 ] [ 0.5 0.116461 0.03903 ] [ 0.5 0.883539 0.96097 ] [ 0 0.340376 0.25 ] [ 0 0.659624 0.75 ] [ 0 0.383539 0.53903 ] [ 0 0.616461 0.46097 ] [ 0 0.616461 0.03903 ] [ 0 0.383539 0.96097 ] [ 0 0.208018 0.403977 ] [ 0 0.791982 0.596023 ] [ 0 0.208018 0.096023 ] [ 0 0.791982 0.903977 ] [ 0.5 0.708018 0.403977 ] [ 0.5 0.291982 0.596023 ] [ 0.5 0.708018 0.096023 ] [ 0.5 0.291982 0.903977 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.98336453 "source-unit" "angstrom" } "b" { "source-value" 9.68217684 "source-unit" "angstrom" } "c" { "source-value" 13.09237243 "source-unit" "angstrom" } }