{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0.661422 0.338578 0.25 ] [ 0.661422 0.661422 0.75 ] [ 0.338578 0.338578 0.75 ] [ 0.338578 0.661422 0.25 ] [ 0.838578 0.161422 0.75 ] [ 0.838578 0.838578 0.25 ] [ 0.161422 0.161422 0.25 ] [ 0.161422 0.838578 0.75 ] [ 0.5 0 0.490321 ] [ 0.5 0 0.990321 ] [ 0 0.5 0.509679 ] [ 0 0.5 0.009679 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.286398 0.916086 0.427997 ] [ 0.286398 0.083914 0.927997 ] [ 0.713602 0.916086 0.927997 ] [ 0.713602 0.083914 0.427997 ] [ 0.416086 0.786398 0.927997 ] [ 0.416086 0.213602 0.427997 ] [ 0.583914 0.786398 0.427997 ] [ 0.583914 0.213602 0.927997 ] [ 0.213602 0.583914 0.572003 ] [ 0.213602 0.416086 0.072003 ] [ 0.786398 0.583914 0.072003 ] [ 0.786398 0.416086 0.572003 ] [ 0.083914 0.713602 0.072003 ] [ 0.083914 0.286398 0.572003 ] [ 0.916086 0.713602 0.572003 ] [ 0.916086 0.286398 0.072003 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Co" "Co" "Co" "Co" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.93140181 "source-unit" "angstrom" } "c" { "source-value" 5.69157423 "source-unit" "angstrom" } }