{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.678451 0.968661 0.349898 ] [ 0.321549 0.968661 0.150102 ] [ 0.321549 0.031339 0.650102 ] [ 0.678451 0.031339 0.849898 ] [ 0 0.066389 0.25 ] [ 0 0.933611 0.75 ] [ 0.178451 0.468661 0.349898 ] [ 0.821549 0.468661 0.150102 ] [ 0.821549 0.531339 0.650102 ] [ 0.178451 0.531339 0.849898 ] [ 0.5 0.566389 0.25 ] [ 0.5 0.433611 0.75 ] [ 0.887699 0.805389 0.342783 ] [ 0.112301 0.805389 0.157217 ] [ 0.112301 0.194611 0.657217 ] [ 0.887699 0.194611 0.842783 ] [ 0.788518 0.804574 0.244961 ] [ 0.211482 0.804574 0.255039 ] [ 0.211482 0.195426 0.755039 ] [ 0.788518 0.195426 0.744961 ] [ 0.778072 0.743751 0.369205 ] [ 0.221928 0.743751 0.130795 ] [ 0.221928 0.256249 0.630795 ] [ 0.778072 0.256249 0.869205 ] [ 0.148115 0.742367 0.469582 ] [ 0.851885 0.742367 0.030418 ] [ 0.851885 0.257633 0.530418 ] [ 0.148115 0.257633 0.969582 ] [ 0.072977 0.616892 0.47395 ] [ 0.927023 0.616892 0.02605 ] [ 0.927023 0.383108 0.52605 ] [ 0.072977 0.383108 0.97395 ] [ 0.079464 0.691215 0.354246 ] [ 0.920536 0.691215 0.145754 ] [ 0.920536 0.308785 0.645754 ] [ 0.079464 0.308785 0.854246 ] [ 0.140043 0.935171 0.459708 ] [ 0.859957 0.935171 0.040292 ] [ 0.859957 0.064829 0.540292 ] [ 0.140043 0.064829 0.959708 ] [ 0.076886 0.070749 0.462843 ] [ 0.923114 0.070749 0.037157 ] [ 0.923114 0.929251 0.537157 ] [ 0.076886 0.929251 0.962843 ] [ 0.174058 0.059448 0.389083 ] [ 0.825942 0.059448 0.110917 ] [ 0.825942 0.940552 0.610917 ] [ 0.174058 0.940552 0.889083 ] [ 0.387699 0.305389 0.342783 ] [ 0.612301 0.305389 0.157217 ] [ 0.612301 0.694611 0.657217 ] [ 0.387699 0.694611 0.842783 ] [ 0.288518 0.304574 0.244961 ] [ 0.711482 0.304574 0.255039 ] [ 0.711482 0.695426 0.755039 ] [ 0.288518 0.695426 0.744961 ] [ 0.278072 0.243751 0.369205 ] [ 0.721928 0.243751 0.130795 ] [ 0.721928 0.756249 0.630795 ] [ 0.278072 0.756249 0.869205 ] [ 0.648115 0.242367 0.469582 ] [ 0.351885 0.242367 0.030418 ] [ 0.351885 0.757633 0.530418 ] [ 0.648115 0.757633 0.969582 ] [ 0.572977 0.116892 0.47395 ] [ 0.427023 0.116892 0.02605 ] [ 0.427023 0.883108 0.52605 ] [ 0.572977 0.883108 0.97395 ] [ 0.579464 0.191215 0.354246 ] [ 0.420536 0.191215 0.145754 ] [ 0.420536 0.808785 0.645754 ] [ 0.579464 0.808785 0.854246 ] [ 0.640043 0.435171 0.459708 ] [ 0.359957 0.435171 0.040292 ] [ 0.359957 0.564829 0.540292 ] [ 0.640043 0.564829 0.959708 ] [ 0.576886 0.570749 0.462843 ] [ 0.423114 0.570749 0.037157 ] [ 0.423114 0.429251 0.537157 ] [ 0.576886 0.429251 0.962843 ] [ 0.674058 0.559448 0.389083 ] [ 0.325942 0.559448 0.110917 ] [ 0.325942 0.440552 0.610917 ] [ 0.674058 0.440552 0.889083 ] [ 0 0.335639 0.25 ] [ 0 0.664361 0.75 ] [ 0.5 0.835639 0.25 ] [ 0.5 0.164361 0.75 ] [ 0.811024 0.812382 0.327444 ] [ 0.188976 0.812382 0.172556 ] [ 0.188976 0.187618 0.672556 ] [ 0.811024 0.187618 0.827444 ] [ 0.118838 0.664713 0.427589 ] [ 0.881162 0.664713 0.072411 ] [ 0.881162 0.335287 0.572411 ] [ 0.118838 0.335287 0.927589 ] [ 0.114687 0.012907 0.415513 ] [ 0.885313 0.012907 0.084487 ] [ 0.885313 0.987093 0.584487 ] [ 0.114687 0.987093 0.915513 ] [ 0.311024 0.312382 0.327444 ] [ 0.688976 0.312382 0.172556 ] [ 0.688976 0.687618 0.672556 ] [ 0.311024 0.687618 0.827444 ] [ 0.618838 0.164713 0.427589 ] [ 0.381162 0.164713 0.072411 ] [ 0.381162 0.835287 0.572411 ] [ 0.618838 0.835287 0.927589 ] [ 0.614687 0.512907 0.415513 ] [ 0.385313 0.512907 0.084487 ] [ 0.385313 0.487093 0.584487 ] [ 0.614687 0.487093 0.915513 ] [ 0.617247 0.9835 0.205606 ] [ 0.382753 0.9835 0.294394 ] [ 0.382753 0.0165 0.794394 ] [ 0.617247 0.0165 0.705606 ] [ 0.091637 0.360748 0.415643 ] [ 0.908363 0.360748 0.084357 ] [ 0.908363 0.639252 0.584357 ] [ 0.091637 0.639252 0.915643 ] [ 0.086814 0.178089 0.188021 ] [ 0.913186 0.178089 0.311979 ] [ 0.913186 0.821911 0.811979 ] [ 0.086814 0.821911 0.688021 ] [ 0.117247 0.4835 0.205606 ] [ 0.882753 0.4835 0.294394 ] [ 0.882753 0.5165 0.794394 ] [ 0.117247 0.5165 0.705606 ] [ 0.591637 0.860748 0.415643 ] [ 0.408363 0.860748 0.084357 ] [ 0.408363 0.139252 0.584357 ] [ 0.591637 0.139252 0.915643 ] [ 0.586814 0.678089 0.188021 ] [ 0.413186 0.678089 0.311979 ] [ 0.413186 0.321911 0.811979 ] [ 0.586814 0.321911 0.688021 ] [ 0.78648 0.927988 0.363633 ] [ 0.21352 0.927988 0.136367 ] [ 0.21352 0.072012 0.636367 ] [ 0.78648 0.072012 0.863633 ] [ 0.698207 0.091047 0.410068 ] [ 0.301793 0.091047 0.089932 ] [ 0.301793 0.908953 0.589932 ] [ 0.698207 0.908953 0.910068 ] [ 0.051174 0.970946 0.327812 ] [ 0.948826 0.970946 0.172188 ] [ 0.948826 0.029054 0.672188 ] [ 0.051174 0.029054 0.827812 ] [ 0.28648 0.427988 0.363633 ] [ 0.71352 0.427988 0.136367 ] [ 0.71352 0.572012 0.636367 ] [ 0.28648 0.572012 0.863633 ] [ 0.198207 0.591047 0.410068 ] [ 0.801793 0.591047 0.089932 ] [ 0.801793 0.408953 0.589932 ] [ 0.198207 0.408953 0.910068 ] [ 0.551174 0.470946 0.327812 ] [ 0.448826 0.470946 0.172188 ] [ 0.448826 0.529054 0.672188 ] [ 0.551174 0.529054 0.827812 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Ru" "Ru" "Ru" "Ru" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 14.3575758 "source-unit" "angstrom" } "b" { "source-value" 11.3584157 "source-unit" "angstrom" } "c" { "source-value" 13.19374722 "source-unit" "angstrom" } "beta" { "source-value" 97.33487285 "source-unit" "degree" } }