{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.988385 0.123042 0.255981 ] [ 0.011615 0.876958 0.744019 ] [ 0.811362 0.673864 0.077044 ] [ 0.188638 0.326136 0.922956 ] [ 0.651575 0.793382 0.009955 ] [ 0.348425 0.206618 0.990045 ] [ 0.441548 0.077811 0.32289 ] [ 0.558452 0.922189 0.67711 ] [ 0.298175 0.899485 0.180674 ] [ 0.701825 0.100515 0.819326 ] [ 0.406772 0.546186 0.341208 ] [ 0.593228 0.453814 0.658792 ] [ 0.298038 0.537492 0.165117 ] [ 0.701962 0.462508 0.834883 ] [ 0.757017 0.401914 0.40396 ] [ 0.242983 0.598086 0.59604 ] [ 0.76859 0.223026 0.521505 ] [ 0.23141 0.776974 0.478495 ] [ 0.704216 0.290565 0.045299 ] [ 0.295784 0.709435 0.954701 ] [ 0.771292 0.74241 0.420868 ] [ 0.228708 0.25759 0.579132 ] [ 0.813062 0.818267 0.045775 ] [ 0.186938 0.181733 0.954225 ] [ 0.286725 0.977162 0.278388 ] [ 0.713275 0.022838 0.721612 ] [ 0.269504 0.470566 0.265135 ] [ 0.730496 0.529434 0.734865 ] [ 0.739468 0.244671 0.408892 ] [ 0.260532 0.755329 0.591108 ] ] } "species" { "source-value" [ "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 6.42707 "source-unit" "angstrom" } "b" { "source-value" 6.51560587 "source-unit" "angstrom" } "c" { "source-value" 8.5919807 "source-unit" "angstrom" } "alpha" { "source-value" 92.38536061 "source-unit" "degree" } "beta" { "source-value" 97.85631872 "source-unit" "degree" } "gamma" { "source-value" 110.41019749 "source-unit" "degree" } }