{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.156696 0.984404 0.392667 ] [ 0.823362 0.317737 0.726 ] [ 0.490029 0.65107 0.059333 ] [ 0.015596 0.172292 0.392667 ] [ 0.682263 0.505625 0.726 ] [ 0.34893 0.838959 0.059333 ] [ 0.827708 0.843304 0.392667 ] [ 0.494375 0.176638 0.726 ] [ 0.161041 0.509971 0.059333 ] [ 0.843304 0.015596 0.607333 ] [ 0.509971 0.34893 0.940667 ] [ 0.176638 0.682263 0.274 ] [ 0.984404 0.827708 0.607333 ] [ 0.65107 0.161041 0.940667 ] [ 0.317737 0.494375 0.274 ] [ 0.172292 0.156696 0.607333 ] [ 0.838959 0.490029 0.940667 ] [ 0.505625 0.823362 0.274 ] [ 0.307683 0.275282 0.409757 ] [ 0.974349 0.608616 0.74309 ] [ 0.641016 0.941949 0.076424 ] [ 0.724718 0.032401 0.409757 ] [ 0.391384 0.365734 0.74309 ] [ 0.058051 0.699067 0.076424 ] [ 0.967599 0.692317 0.409757 ] [ 0.634266 0.025651 0.74309 ] [ 0.300933 0.358984 0.076424 ] [ 0.692317 0.724718 0.590243 ] [ 0.358984 0.058051 0.923576 ] [ 0.025651 0.391384 0.25691 ] [ 0.275282 0.967599 0.590243 ] [ 0.941949 0.300933 0.923576 ] [ 0.608616 0.634266 0.25691 ] [ 0.032401 0.307683 0.590243 ] [ 0.699067 0.641016 0.923576 ] [ 0.365734 0.974349 0.25691 ] [ 0 0 0.190677 ] [ 0.666667 0.333333 0.52401 ] [ 0.333333 0.666667 0.857343 ] [ 0 0 0.809323 ] [ 0.666667 0.333333 0.142657 ] [ 0.333333 0.666667 0.47599 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.61771873537 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }