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[求助]
uio-67的cif 已有1人参与
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| 注意要求的是uio-67的cif 不是UIO-66的cif... |
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liuasia
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3楼2015-06-01 10:54:17
【答案】应助回帖
感谢参与，应助指数 +1
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模拟的结构。 data_1 _audit_creation_date 2013-04-23 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'FM-3M' _symmetry_Int_Tables_number 225 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,-z -y,-x,-z y,-x,z -y,x,z x,z,-y -x,z,y -x,-z,-y x,-z,y z,y,-x z,-y,x -z,y,x -z,-y,-x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x -y,-x,z y,x,z -y,x,-z y,-x,-z -x,-z,y x,-z,-y x,z,y -x,z,-y -z,-y,x -z,y,-x z,-y,-x z,y,x x,y+1/2,z+1/2 -x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 x,-y+1/2,-z+1/2 z,x+1/2,y+1/2 z,-x+1/2,-y+1/2 -z,-x+1/2,y+1/2 -z,x+1/2,-y+1/2 y,z+1/2,x+1/2 -y,z+1/2,-x+1/2 y,-z+1/2,-x+1/2 -y,-z+1/2,x+1/2 y,x+1/2,-z+1/2 -y,-x+1/2,-z+1/2 y,-x+1/2,z+1/2 -y,x+1/2,z+1/2 x,z+1/2,-y+1/2 -x,z+1/2,y+1/2 -x,-z+1/2,-y+1/2 x,-z+1/2,y+1/2 z,y+1/2,-x+1/2 z,-y+1/2,x+1/2 -z,y+1/2,x+1/2 -z,-y+1/2,-x+1/2 -x,-y+1/2,-z+1/2 x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 -x,y+1/2,z+1/2 -z,-x+1/2,-y+1/2 -z,x+1/2,y+1/2 z,x+1/2,-y+1/2 z,-x+1/2,y+1/2 -y,-z+1/2,-x+1/2 y,-z+1/2,x+1/2 -y,z+1/2,x+1/2 y,z+1/2,-x+1/2 -y,-x+1/2,z+1/2 y,x+1/2,z+1/2 -y,x+1/2,-z+1/2 y,-x+1/2,-z+1/2 -x,-z+1/2,y+1/2 x,-z+1/2,-y+1/2 x,z+1/2,y+1/2 -x,z+1/2,-y+1/2 -z,-y+1/2,x+1/2 -z,y+1/2,-x+1/2 z,-y+1/2,-x+1/2 z,y+1/2,x+1/2 x+1/2,y,z+1/2 -x+1/2,-y,z+1/2 -x+1/2,y,-z+1/2 x+1/2,-y,-z+1/2 z+1/2,x,y+1/2 z+1/2,-x,-y+1/2 -z+1/2,-x,y+1/2 -z+1/2,x,-y+1/2 y+1/2,z,x+1/2 -y+1/2,z,-x+1/2 y+1/2,-z,-x+1/2 -y+1/2,-z,x+1/2 y+1/2,x,-z+1/2 -y+1/2,-x,-z+1/2 y+1/2,-x,z+1/2 -y+1/2,x,z+1/2 x+1/2,z,-y+1/2 -x+1/2,z,y+1/2 -x+1/2,-z,-y+1/2 x+1/2,-z,y+1/2 z+1/2,y,-x+1/2 z+1/2,-y,x+1/2 -z+1/2,y,x+1/2 -z+1/2,-y,-x+1/2 -x+1/2,-y,-z+1/2 x+1/2,y,-z+1/2 x+1/2,-y,z+1/2 -x+1/2,y,z+1/2 -z+1/2,-x,-y+1/2 -z+1/2,x,y+1/2 z+1/2,x,-y+1/2 z+1/2,-x,y+1/2 -y+1/2,-z,-x+1/2 y+1/2,-z,x+1/2 -y+1/2,z,x+1/2 y+1/2,z,-x+1/2 -y+1/2,-x,z+1/2 y+1/2,x,z+1/2 -y+1/2,x,-z+1/2 y+1/2,-x,-z+1/2 -x+1/2,-z,y+1/2 x+1/2,-z,-y+1/2 x+1/2,z,y+1/2 -x+1/2,z,-y+1/2 -z+1/2,-y,x+1/2 -z+1/2,y,-x+1/2 z+1/2,-y,-x+1/2 z+1/2,y,x+1/2 x+1/2,y+1/2,z -x+1/2,-y+1/2,z -x+1/2,y+1/2,-z x+1/2,-y+1/2,-z z+1/2,x+1/2,y z+1/2,-x+1/2,-y -z+1/2,-x+1/2,y -z+1/2,x+1/2,-y y+1/2,z+1/2,x -y+1/2,z+1/2,-x y+1/2,-z+1/2,-x -y+1/2,-z+1/2,x y+1/2,x+1/2,-z -y+1/2,-x+1/2,-z y+1/2,-x+1/2,z -y+1/2,x+1/2,z x+1/2,z+1/2,-y -x+1/2,z+1/2,y -x+1/2,-z+1/2,-y x+1/2,-z+1/2,y z+1/2,y+1/2,-x z+1/2,-y+1/2,x -z+1/2,y+1/2,x -z+1/2,-y+1/2,-x -x+1/2,-y+1/2,-z x+1/2,y+1/2,-z x+1/2,-y+1/2,z -x+1/2,y+1/2,z -z+1/2,-x+1/2,-y -z+1/2,x+1/2,y z+1/2,x+1/2,-y z+1/2,-x+1/2,y -y+1/2,-z+1/2,-x y+1/2,-z+1/2,x -y+1/2,z+1/2,x y+1/2,z+1/2,-x -y+1/2,-x+1/2,z y+1/2,x+1/2,z -y+1/2,x+1/2,-z y+1/2,-x+1/2,-z -x+1/2,-z+1/2,y x+1/2,-z+1/2,-y x+1/2,z+1/2,y -x+1/2,z+1/2,-y -z+1/2,-y+1/2,x -z+1/2,y+1/2,-x z+1/2,-y+1/2,-x z+1/2,y+1/2,x _cell_length_a 26.3943 _cell_length_b 26.3943 _cell_length_c 26.3943 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy ZR1 Zr 0.08851 0.00000 0.00000 0.02282 Uani 1.00 O2 O 0.04620 -0.04620 0.04620 -0.00836 Uani 1.00 O1 O 0.12990 0.06820 0.00000 0.04899 Uani 1.00 C3 C 0.20594 0.14119 0.00000 0.41126 Uani 1.00 C4 C 0.24337 0.17862 0.00000 0.27887 Uani 1.00 C1 C 0.11502 0.11502 0.00000 0.10785 Uani 1.00 C2 C 0.15454 0.15454 0.00000 0.11217 Uani 1.00 C5 C 0.23014 0.23014 0.00000 0.22139 Uani 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 ZR1 0.01908 0.02468 0.02468 0.00000 0.00000 0.00000 O2 -0.00836 -0.00836 -0.00836 0.00285 -0.00285 0.00285 O1 0.03657 0.05258 0.05782 -0.01316 0.00000 0.00000 C3 0.80735 0.13705 0.28937 0.19552 0.00000 0.00000 C4 0.30512 0.26571 0.26577 -0.08949 0.00000 0.00000 C1 0.12855 0.12855 0.06645 0.09471 0.00000 0.00000 C2 0.08510 0.08510 0.16630 0.00800 0.00000 0.00000 C5 0.22111 0.22111 0.22194 0.11222 0.00000 0.00000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type ZR1 O2 2.055 . S ZR1 O2 2.055 4 S ZR1 O2 2.055 16 S ZR1 O2 2.055 14 S ZR1 O1 2.106 . S ZR1 O1 2.106 4 S ZR1 O1 2.106 17 S ZR1 O1 2.106 20 S O2 ZR1 2.055 6 S O2 ZR1 2.055 9 S O1 C1 1.297 . A C3 C4 1.397 . A C3 C2 1.402 . A C4 C5 1.404 . A C1 O1 1.297 13 A C1 C2 1.475 . S C2 C3 1.402 13 A C5 C4 1.404 13 A C5 C5 1.482 146 S |
2楼2015-05-13 03:40:19
4楼2021-04-26 17:38:10
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