#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'UiO-66 - PBEsol ' _cell_length_a 14.50863 _cell_length_b 14.50863 _cell_length_c 14.50863 _cell_angle_alpha 60.00000 _cell_angle_beta 60.00000 _cell_angle_gamma 60.00000 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol H1 1.0 0.155217 0.580411 0.404711 Biso 1.000000 H H2 1.0 0.580411 0.155217 0.859660 Biso 1.000000 H H3 1.0 0.404711 0.859660 0.155217 Biso 1.000000 H H4 1.0 0.859660 0.404711 0.580411 Biso 1.000000 H H5 1.0 0.404711 0.155217 0.580411 Biso 1.000000 H H6 1.0 0.859660 0.580411 0.155217 Biso 1.000000 H H7 1.0 0.155217 0.404711 0.859660 Biso 1.000000 H H8 1.0 0.580411 0.859660 0.404711 Biso 1.000000 H H9 1.0 0.580411 0.404711 0.155217 Biso 1.000000 H H10 1.0 0.155217 0.859660 0.580411 Biso 1.000000 H H11 1.0 0.859660 0.155217 0.404711 Biso 1.000000 H H12 1.0 0.404711 0.580411 0.859660 Biso 1.000000 H H13 1.0 0.580411 0.155217 0.404711 Biso 1.000000 H H14 1.0 0.155217 0.580411 0.859660 Biso 1.000000 H H15 1.0 0.859660 0.404711 0.155217 Biso 1.000000 H H16 1.0 0.404711 0.859660 0.580411 Biso 1.000000 H H17 1.0 0.155217 0.404711 0.580411 Biso 1.000000 H H18 1.0 0.580411 0.859660 0.155217 Biso 1.000000 H H19 1.0 0.404711 0.155217 0.859660 Biso 1.000000 H H20 1.0 0.859660 0.580411 0.404711 Biso 1.000000 H H21 1.0 0.404711 0.580411 0.155217 Biso 1.000000 H H22 1.0 0.859660 0.155217 0.580411 Biso 1.000000 H H23 1.0 0.155217 0.859660 0.404711 Biso 1.000000 H H24 1.0 0.580411 0.404711 0.859660 Biso 1.000000 H H25 1.0 0.904736 0.904736 0.285792 Biso 1.000000 H H26 1.0 0.904736 0.904736 0.904736 Biso 1.000000 H H27 1.0 0.285792 0.904736 0.904736 Biso 1.000000 H H28 1.0 0.904736 0.285792 0.904736 Biso 1.000000 H C1 1.0 0.091988 0.539726 0.444553 Biso 1.000000 C C2 1.0 0.539726 0.091988 0.923733 Biso 1.000000 C C3 1.0 0.444553 0.923733 0.091988 Biso 1.000000 C C4 1.0 0.923733 0.444553 0.539726 Biso 1.000000 C C5 1.0 0.444553 0.091988 0.539726 Biso 1.000000 C C6 1.0 0.923733 0.539726 0.091988 Biso 1.000000 C C7 1.0 0.091988 0.444553 0.923733 Biso 1.000000 C C8 1.0 0.539726 0.923733 0.444553 Biso 1.000000 C C9 1.0 0.539726 0.444553 0.091988 Biso 1.000000 C C10 1.0 0.091988 0.923733 0.539726 Biso 1.000000 C C11 1.0 0.923733 0.091988 0.444553 Biso 1.000000 C C12 1.0 0.444553 0.539726 0.923733 Biso 1.000000 C C13 1.0 0.539726 0.091988 0.444553 Biso 1.000000 C C14 1.0 0.091988 0.539726 0.923733 Biso 1.000000 C C15 1.0 0.923733 0.444553 0.091988 Biso 1.000000 C C16 1.0 0.444553 0.923733 0.539726 Biso 1.000000 C C17 1.0 0.091988 0.444553 0.539726 Biso 1.000000 C C18 1.0 0.539726 0.923733 0.091988 Biso 1.000000 C C19 1.0 0.444553 0.091988 0.923733 Biso 1.000000 C C20 1.0 0.923733 0.539726 0.444553 Biso 1.000000 C C21 1.0 0.444553 0.539726 0.091988 Biso 1.000000 C C22 1.0 0.923733 0.091988 0.539726 Biso 1.000000 C C23 1.0 0.091988 0.923733 0.444553 Biso 1.000000 C C24 1.0 0.539726 0.444553 0.923733 Biso 1.000000 C C25 1.0 0.299965 0.004529 0.004529 Biso 1.000000 C C26 1.0 0.004529 0.299965 0.690977 Biso 1.000000 C C27 1.0 0.004529 0.690977 0.299965 Biso 1.000000 C C28 1.0 0.690977 0.004529 0.004529 Biso 1.000000 C C29 1.0 0.004529 0.299965 0.004529 Biso 1.000000 C C30 1.0 0.690977 0.004529 0.299965 Biso 1.000000 C C31 1.0 0.299965 0.004529 0.690977 Biso 1.000000 C C32 1.0 0.004529 0.690977 0.004529 Biso 1.000000 C C33 1.0 0.004529 0.004529 0.299965 Biso 1.000000 C C34 1.0 0.299965 0.690977 0.004529 Biso 1.000000 C C35 1.0 0.690977 0.299965 0.004529 Biso 1.000000 C C36 1.0 0.004529 0.004529 0.690977 Biso 1.000000 C C37 1.0 0.007411 0.586820 0.398358 Biso 1.000000 C C38 1.0 0.586820 0.007411 0.007411 Biso 1.000000 C C39 1.0 0.398358 0.007411 0.007411 Biso 1.000000 C C40 1.0 0.007411 0.398358 0.586820 Biso 1.000000 C C41 1.0 0.398358 0.007411 0.586820 Biso 1.000000 C C42 1.0 0.007411 0.586820 0.007411 Biso 1.000000 C C43 1.0 0.007411 0.398358 0.007411 Biso 1.000000 C C44 1.0 0.586820 0.007411 0.398358 Biso 1.000000 C C45 1.0 0.586820 0.398358 0.007411 Biso 1.000000 C C46 1.0 0.007411 0.007411 0.586820 Biso 1.000000 C C47 1.0 0.007411 0.007411 0.398358 Biso 1.000000 C C48 1.0 0.398358 0.586820 0.007411 Biso 1.000000 C O1 1.0 0.081082 0.731998 0.262517 Biso 1.000000 O O2 1.0 0.731998 0.081082 0.924403 Biso 1.000000 O O3 1.0 0.262517 0.924403 0.081082 Biso 1.000000 O O4 1.0 0.924403 0.262517 0.731998 Biso 1.000000 O O5 1.0 0.262517 0.081082 0.731998 Biso 1.000000 O O6 1.0 0.924403 0.731998 0.081082 Biso 1.000000 O O7 1.0 0.081082 0.262517 0.924403 Biso 1.000000 O O8 1.0 0.731998 0.924403 0.262517 Biso 1.000000 O O9 1.0 0.731998 0.262517 0.081082 Biso 1.000000 O O10 1.0 0.081082 0.924403 0.731998 Biso 1.000000 O O11 1.0 0.924403 0.081082 0.262517 Biso 1.000000 O O12 1.0 0.262517 0.731998 0.924403 Biso 1.000000 O O13 1.0 0.731998 0.081082 0.262517 Biso 1.000000 O O14 1.0 0.081082 0.731998 0.924403 Biso 1.000000 O O15 1.0 0.924403 0.262517 0.081082 Biso 1.000000 O O16 1.0 0.262517 0.924403 0.731998 Biso 1.000000 O O17 1.0 0.081082 0.262517 0.731998 Biso 1.000000 O O18 1.0 0.731998 0.924403 0.081082 Biso 1.000000 O O19 1.0 0.262517 0.081082 0.924403 Biso 1.000000 O O20 1.0 0.924403 0.731998 0.262517 Biso 1.000000 O O21 1.0 0.262517 0.731998 0.081082 Biso 1.000000 O O22 1.0 0.924403 0.081082 0.731998 Biso 1.000000 O O23 1.0 0.081082 0.924403 0.262517 Biso 1.000000 O O24 1.0 0.731998 0.262517 0.924403 Biso 1.000000 O O25 1.0 0.203690 0.932103 0.932103 Biso 1.000000 O O26 1.0 0.932103 0.203690 0.932103 Biso 1.000000 O O27 1.0 0.932103 0.932103 0.203690 Biso 1.000000 O O28 1.0 0.932103 0.932103 0.932103 Biso 1.000000 O O29 1.0 0.846778 0.051074 0.051074 Biso 1.000000 O O30 1.0 0.051074 0.846778 0.051074 Biso 1.000000 O O31 1.0 0.051074 0.051074 0.846778 Biso 1.000000 O O32 1.0 0.051074 0.051074 0.051074 Biso 1.000000 O Zr1 1.0 0.120756 0.879244 0.120756 Biso 1.000000 Zr Zr2 1.0 0.879244 0.120756 0.879244 Biso 1.000000 Zr Zr3 1.0 0.120756 0.120756 0.879244 Biso 1.000000 Zr Zr4 1.0 0.879244 0.879244 0.120756 Biso 1.000000 Zr Zr5 1.0 0.879244 0.120756 0.120756 Biso 1.000000 Zr Zr6 1.0 0.120756 0.879244 0.879244 Biso 1.000000 Zr