{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.737446 0.25 0.506813 ] [ 0.262554 0.75 0.493187 ] [ 0.419403 0.869875 0.144046 ] [ 0.580597 0.369875 0.855954 ] [ 0.580597 0.130125 0.855954 ] [ 0.419403 0.630125 0.144046 ] [ 0.547157 0.980078 0.14158 ] [ 0.452843 0.480078 0.85842 ] [ 0.452843 0.019922 0.85842 ] [ 0.547157 0.519922 0.14158 ] [ 0.535729 0.894 0.27344 ] [ 0.464271 0.394 0.72656 ] [ 0.464271 0.106 0.72656 ] [ 0.535729 0.606 0.27344 ] [ 0.803719 0.829975 0.340621 ] [ 0.196281 0.329975 0.659379 ] [ 0.196281 0.170025 0.659379 ] [ 0.803719 0.670025 0.340621 ] [ 0.915804 0.75 0.258738 ] [ 0.084196 0.25 0.741262 ] [ 0.06817 0.75 0.778207 ] [ 0.93183 0.25 0.221793 ] [ 0.079634 0.828902 0.91583 ] [ 0.920366 0.328902 0.08417 ] [ 0.920366 0.171098 0.08417 ] [ 0.079634 0.671098 0.91583 ] [ 0.90344 0.910541 0.695194 ] [ 0.09656 0.410541 0.304806 ] [ 0.09656 0.089459 0.304806 ] [ 0.90344 0.589459 0.695194 ] [ 0.753087 0.972451 0.736051 ] [ 0.246913 0.472451 0.263949 ] [ 0.246913 0.027549 0.263949 ] [ 0.753087 0.527549 0.736051 ] [ 0.743635 0.85362 0.633478 ] [ 0.256365 0.35362 0.366522 ] [ 0.256365 0.14638 0.366522 ] [ 0.743635 0.64638 0.633478 ] [ 0.667348 0.75 0.108864 ] [ 0.332652 0.25 0.891136 ] [ 0.805713 0.75 0.867295 ] [ 0.194287 0.25 0.132705 ] [ 0.526758 0.75 0.88211 ] [ 0.473242 0.25 0.11789 ] [ 0.822989 0.570219 0.035205 ] [ 0.177011 0.070219 0.964795 ] [ 0.177011 0.429781 0.964795 ] [ 0.822989 0.929781 0.035205 ] [ 0.471075 0.25 0.50713 ] [ 0.528925 0.75 0.49287 ] [ 0.813483 0.25 0.742967 ] [ 0.186517 0.75 0.257033 ] [ 0.825737 0.067468 0.395863 ] [ 0.174263 0.567468 0.604137 ] [ 0.174263 0.932532 0.604137 ] [ 0.825737 0.432532 0.395863 ] [ 0.526553 0.890433 0.174146 ] [ 0.473447 0.390433 0.825854 ] [ 0.473447 0.109567 0.825854 ] [ 0.526553 0.609567 0.174146 ] [ 0.81085 0.75 0.284496 ] [ 0.18915 0.25 0.715504 ] [ 0.034129 0.75 0.86932 ] [ 0.965871 0.25 0.13068 ] [ 0.800654 0.886983 0.716925 ] [ 0.199346 0.386983 0.283075 ] [ 0.199346 0.113017 0.283075 ] [ 0.800654 0.613017 0.716925 ] ] } "species" { "source-value" [ "Zn" "Zn" "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" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.25010903 "source-unit" "angstrom" } "b" { "source-value" 10.49522851 "source-unit" "angstrom" } "c" { "source-value" 10.40312378 "source-unit" "angstrom" } "beta" { "source-value" 96.09945226 "source-unit" "degree" } }