{ "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 0.873747 0 ] [ 0 0.126253 0 ] [ 0.5 0.373747 0 ] [ 0.5 0.626253 0 ] [ 0.868557 0 0.69195 ] [ 0.660193 0 0.874669 ] [ 0.339807 0 0.125331 ] [ 0.131443 0 0.30805 ] [ 0.368557 0.5 0.69195 ] [ 0.160193 0.5 0.874669 ] [ 0.839807 0.5 0.125331 ] [ 0.631443 0.5 0.30805 ] [ 0.777291 0.208602 0.216952 ] [ 0.222709 0.791398 0.783048 ] [ 0.777291 0.791398 0.216952 ] [ 0.222709 0.208602 0.783048 ] [ 0.277291 0.708602 0.216952 ] [ 0.722709 0.291398 0.783048 ] [ 0.277291 0.291398 0.216952 ] [ 0.722709 0.708602 0.783048 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "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" 6.80460171836 "source-unit" "angstrom" } "b" { "source-value" 11.81658407 "source-unit" "angstrom" } "c" { "source-value" 7.61142050567 "source-unit" "angstrom" } "beta" { "source-value" 110.475276088 "source-unit" "degree" } }