{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.074527 0.356904 0.725942 ] [ 0.925473 0.356904 0.274058 ] [ 0.925473 0.643096 0.274058 ] [ 0.074527 0.643096 0.725942 ] [ 0.779495 0.356637 0.809538 ] [ 0.220505 0.356637 0.190462 ] [ 0.220505 0.643363 0.190462 ] [ 0.779495 0.643363 0.809538 ] [ 0.875968 0.193068 0.595183 ] [ 0.124032 0.193068 0.404817 ] [ 0.124032 0.806932 0.404817 ] [ 0.875968 0.806932 0.595183 ] [ 0.574527 0.856904 0.725942 ] [ 0.425473 0.856904 0.274058 ] [ 0.425473 0.143096 0.274058 ] [ 0.574527 0.143096 0.725942 ] [ 0.279495 0.856637 0.809538 ] [ 0.720505 0.856637 0.190462 ] [ 0.720505 0.143363 0.190462 ] [ 0.279495 0.143363 0.809538 ] [ 0.375968 0.693068 0.595183 ] [ 0.624032 0.693068 0.404817 ] [ 0.624032 0.306932 0.404817 ] [ 0.375968 0.306932 0.595183 ] [ 0.043501 0.120091 0.313016 ] [ 0.84847 0 0.924927 ] [ 0.15153 0 0.075073 ] [ 0.956499 0.879909 0.686984 ] [ 0.956499 0.120091 0.686984 ] [ 0.043501 0.879909 0.313016 ] [ 0.543501 0.620091 0.313016 ] [ 0.34847 0.5 0.924927 ] [ 0.65153 0.5 0.075073 ] [ 0.456499 0.379909 0.686984 ] [ 0.456499 0.620091 0.686984 ] [ 0.543501 0.379909 0.313016 ] [ 0.762126 0.5 0.709733 ] [ 0.120671 0.5 0.723226 ] [ 0.879329 0.5 0.276774 ] [ 0.237874 0.5 0.290267 ] [ 0.262126 0 0.709733 ] [ 0.620671 0 0.723226 ] [ 0.379329 0 0.276774 ] [ 0.737874 0 0.290267 ] ] } "species" { "source-value" [ "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 13.0914820936 "source-unit" "angstrom" } "b" { "source-value" 5.41070237051 "source-unit" "angstrom" } "c" { "source-value" 6.64942312257 "source-unit" "angstrom" } "beta" { "source-value" 115.547835317 "source-unit" "degree" } }