{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.375 ] [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.875 ] [ 0 0.25 0.625 ] [ 0.5 0.25 0.034626 ] [ 0.5 0.75 0.284626 ] [ 0 0.25 0.465374 ] [ 0 0.75 0.215374 ] [ 0 0.75 0.534626 ] [ 0 0.25 0.784626 ] [ 0.5 0.75 0.965374 ] [ 0.5 0.25 0.715374 ] [ 0.5 0.25 0.375 ] [ 0 0.25 0.125 ] [ 0 0.75 0.875 ] [ 0.5 0.75 0.625 ] [ 0.12035 0.558836 0.03415 ] [ 0.87965 0.941164 0.03415 ] [ 0.808836 0.12965 0.28415 ] [ 0.191164 0.37035 0.28415 ] [ 0.37965 0.941164 0.46585 ] [ 0.62035 0.558836 0.46585 ] [ 0.691164 0.37035 0.21585 ] [ 0.308836 0.12965 0.21585 ] [ 0.62035 0.058836 0.53415 ] [ 0.37965 0.441164 0.53415 ] [ 0.308836 0.62965 0.78415 ] [ 0.691164 0.87035 0.78415 ] [ 0.87965 0.441164 0.96585 ] [ 0.12035 0.058836 0.96585 ] [ 0.191164 0.87035 0.71585 ] [ 0.808836 0.62965 0.71585 ] [ 0.36727 0.006465 0.336528 ] [ 0.63273 0.493535 0.336528 ] [ 0.756465 0.38273 0.086528 ] [ 0.243535 0.11727 0.086528 ] [ 0.13273 0.493535 0.163472 ] [ 0.86727 0.006465 0.163472 ] [ 0.743535 0.11727 0.413472 ] [ 0.256465 0.38273 0.413472 ] [ 0.313549 0.57708 0.030187 ] [ 0.686451 0.92292 0.030187 ] [ 0.82708 0.936451 0.280187 ] [ 0.17292 0.563549 0.280187 ] [ 0.186451 0.92292 0.469813 ] [ 0.813549 0.57708 0.469813 ] [ 0.67292 0.563549 0.219813 ] [ 0.32708 0.936451 0.219813 ] [ 0.86727 0.506465 0.836528 ] [ 0.13273 0.993535 0.836528 ] [ 0.256465 0.88273 0.586528 ] [ 0.743535 0.61727 0.586528 ] [ 0.63273 0.993535 0.663472 ] [ 0.36727 0.506465 0.663472 ] [ 0.243535 0.61727 0.913472 ] [ 0.756465 0.88273 0.913472 ] [ 0.813549 0.07708 0.530187 ] [ 0.186451 0.42292 0.530187 ] [ 0.32708 0.436451 0.780187 ] [ 0.67292 0.063549 0.780187 ] [ 0.686451 0.42292 0.969813 ] [ 0.313549 0.07708 0.969813 ] [ 0.17292 0.063549 0.719813 ] [ 0.82708 0.436451 0.719813 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.00207523 "source-unit" "angstrom" } "c" { "source-value" 23.38451312 "source-unit" "angstrom" } }