shape is converted from diameter to radius, so we have to scale back on writing

src/atom_vec_ellipsoid.cpp

@@ -521,8 +521,8 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/)
 void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/)
 {
   for (int i = 0; i < n; i++) {
-    fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,buf[i][1],
-               buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]);
+    fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,2*buf[i][1],
+               2*buf[i][2],2*buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]);
   }
 }