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ylbt1989木蟲 (著名寫手)
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[求助]
有cif怎么畫晶體結(jié)構(gòu)
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| UiO-66的cif文件,想要自己畫一下他的晶體結(jié)構(gòu),MS跟diamond好像都是可以畫出來的,但是這個里面的參數(shù)自己不會解讀,剛搞晶體不久,不太懂,希望大家?guī)拖旅?謝謝 |
木蟲 (正式寫手)
木蟲 (著名寫手)
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CIF file: UiO-66 hydroxylated. data_Structure 1 _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 08-03-28 _audit_update_record 08-03-28 _chemical_formula_sum 'Zr24 O128 C192' _chemical_formula_weight 6543.411 _cell_length_a 20.7430 _cell_length_b 20.7430 _cell_length_c 20.7430 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 8925.1 _symmetry_int_tables_number 225 _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_space_group_name_Hall '-F_4_2_3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x, z' 3 '-x, -y, z' 4 'y, -x, z' 5 'x, -z, y' 6 'x, -y, -z' 7 'x, z, -y' 8 'z, y, -x' 9 '-x, y, -z' 10 '-z, y, x' 11 'z, x, y' 12 'y, z, x' 13 '-y, -z, x' 14 'z, -x, -y' 15 '-y, z, -x' 16 '-z, -x, y' 17 '-z, x, -y' 18 'y, -z, -x' 19 'y, x, -z' 20 '-y, -x, -z' 21 '-x, z, y' 22 '-x, -z, -y' 23 'z, -y, x' 24 '-z, -y, -x' 25 '-x, -y, -z' 26 'y, -x, -z' 27 'x, y, -z' 28 '-y, x, -z' 29 '-x, z, -y' 30 '-x, y, z' 31 '-x, -z, y' 32 '-z, -y, x' 33 'x, -y, z' 34 'z, -y, -x' 35 '-z, -x, -y' 36 '-y, -z, -x' 37 'y, z, -x' 38 '-z, x, y' 39 'y, -z, x' 40 'z, x, -y' 41 'z, -x, y' 42 '-y, z, x' 43 '-y, -x, z' 44 'y, x, z' 45 'x, -z, -y' 46 'x, z, y' 47 '-z, y, -x' 48 'z, y, x' 49 'x, 0.500+y, 0.500+z' 50 '-y, 0.500+x, 0.500+z' 51 '-x, 0.500-y, 0.500+z' 52 'y, 0.500-x, 0.500+z' 53 'x, 0.500-z, 0.500+y' 54 'x, 0.500-y, 0.500-z' 55 'x, 0.500+z, 0.500-y' 56 'z, 0.500+y, 0.500-x' 57 '-x, 0.500+y, 0.500-z' 58 '-z, 0.500+y, 0.500+x' 59 'z, 0.500+x, 0.500+y' 60 'y, 0.500+z, 0.500+x' 61 '-y, 0.500-z, 0.500+x' 62 'z, 0.500-x, 0.500-y' 63 '-y, 0.500+z, 0.500-x' 64 '-z, 0.500-x, 0.500+y' 65 '-z, 0.500+x, 0.500-y' 66 'y, 0.500-z, 0.500-x' 67 'y, 0.500+x, 0.500-z' 68 '-y, 0.500-x, 0.500-z' 69 '-x, 0.500+z, 0.500+y' 70 '-x, 0.500-z, 0.500-y' 71 'z, 0.500-y, 0.500+x' 72 '-z, 0.500-y, 0.500-x' 73 '-x, 0.500-y, 0.500-z' 74 'y, 0.500-x, 0.500-z' 75 'x, 0.500+y, 0.500-z' 76 '-y, 0.500+x, 0.500-z' 77 '-x, 0.500+z, 0.500-y' 78 '-x, 0.500+y, 0.500+z' 79 '-x, 0.500-z, 0.500+y' 80 '-z, 0.500-y, 0.500+x' 81 'x, 0.500-y, 0.500+z' 82 'z, 0.500-y, 0.500-x' 83 '-z, 0.500-x, 0.500-y' 84 '-y, 0.500-z, 0.500-x' 85 'y, 0.500+z, 0.500-x' 86 '-z, 0.500+x, 0.500+y' 87 'y, 0.500-z, 0.500+x' 88 'z, 0.500+x, 0.500-y' 89 'z, 0.500-x, 0.500+y' 90 '-y, 0.500+z, 0.500+x' 91 '-y, 0.500-x, 0.500+z' 92 'y, 0.500+x, 0.500+z' 93 'x, 0.500-z, 0.500-y' 94 'x, 0.500+z, 0.500+y' 95 '-z, 0.500+y, 0.500-x' 96 'z, 0.500+y, 0.500+x' 97 '0.500+x, y, 0.500+z' 98 '0.500-y, x, 0.500+z' 99 '0.500-x, -y, 0.500+z' 100 '0.500+y, -x, 0.500+z' 101 '0.500+x, -z, 0.500+y' 102 '0.500+x, -y, 0.500-z' 103 '0.500+x, z, 0.500-y' 104 '0.500+z, y, 0.500-x' 105 '0.500-x, y, 0.500-z' 106 '0.500-z, y, 0.500+x' 107 '0.500+z, x, 0.500+y' 108 '0.500+y, z, 0.500+x' 109 '0.500-y, -z, 0.500+x' 110 '0.500+z, -x, 0.500-y' 111 '0.500-y, z, 0.500-x' 112 '0.500-z, -x, 0.500+y' 113 '0.500-z, x, 0.500-y' 114 '0.500+y, -z, 0.500-x' 115 '0.500+y, x, 0.500-z' 116 '0.500-y, -x, 0.500-z' 117 '0.500-x, z, 0.500+y' 118 '0.500-x, -z, 0.500-y' 119 '0.500+z, -y, 0.500+x' 120 '0.500-z, -y, 0.500-x' 121 '0.500-x, -y, 0.500-z' 122 '0.500+y, -x, 0.500-z' 123 '0.500+x, y, 0.500-z' 124 '0.500-y, x, 0.500-z' 125 '0.500-x, z, 0.500-y' 126 '0.500-x, y, 0.500+z' 127 '0.500-x, -z, 0.500+y' 128 '0.500-z, -y, 0.500+x' 129 '0.500+x, -y, 0.500+z' 130 '0.500+z, -y, 0.500-x' 131 '0.500-z, -x, 0.500-y' 132 '0.500-y, -z, 0.500-x' 133 '0.500+y, z, 0.500-x' 134 '0.500-z, x, 0.500+y' 135 '0.500+y, -z, 0.500+x' 136 '0.500+z, x, 0.500-y' 137 '0.500+z, -x, 0.500+y' 138 '0.500-y, z, 0.500+x' 139 '0.500-y, -x, 0.500+z' 140 '0.500+y, x, 0.500+z' 141 '0.500+x, -z, 0.500-y' 142 '0.500+x, z, 0.500+y' 143 '0.500-z, y, 0.500-x' 144 '0.500+z, y, 0.500+x' 145 '0.500+x, 0.500+y, z' 146 '0.500-y, 0.500+x, z' 147 '0.500-x, 0.500-y, z' 148 '0.500+y, 0.500-x, z' 149 '0.500+x, 0.500-z, y' 150 '0.500+x, 0.500-y, -z' 151 '0.500+x, 0.500+z, -y' 152 '0.500+z, 0.500+y, -x' 153 '0.500-x, 0.500+y, -z' 154 '0.500-z, 0.500+y, x' 155 '0.500+z, 0.500+x, y' 156 '0.500+y, 0.500+z, x' 157 '0.500-y, 0.500-z, x' 158 '0.500+z, 0.500-x, -y' 159 '0.500-y, 0.500+z, -x' 160 '0.500-z, 0.500-x, y' 161 '0.500-z, 0.500+x, -y' 162 '0.500+y, 0.500-z, -x' 163 '0.500+y, 0.500+x, -z' 164 '0.500-y, 0.500-x, -z' 165 '0.500-x, 0.500+z, y' 166 '0.500-x, 0.500-z, -y' 167 '0.500+z, 0.500-y, x' 168 '0.500-z, 0.500-y, -x' 169 '0.500-x, 0.500-y, -z' 170 '0.500+y, 0.500-x, -z' 171 '0.500+x, 0.500+y, -z' 172 '0.500-y, 0.500+x, -z' 173 '0.500-x, 0.500+z, -y' 174 '0.500-x, 0.500+y, z' 175 '0.500-x, 0.500-z, y' 176 '0.500-z, 0.500-y, x' 177 '0.500+x, 0.500-y, z' 178 '0.500+z, 0.500-y, -x' 179 '0.500-z, 0.500-x, -y' 180 '0.500-y, 0.500-z, -x' 181 '0.500+y, 0.500+z, -x' 182 '0.500-z, 0.500+x, y' 183 '0.500+y, 0.500-z, x' 184 '0.500+z, 0.500+x, -y' 185 '0.500+z, 0.500-x, y' 186 '0.500-y, 0.500+z, x' 187 '0.500-y, 0.500-x, z' 188 '0.500+y, 0.500+x, z' 189 '0.500+x, 0.500-z, -y' 190 '0.500+x, 0.500+z, y' 191 '0.500-z, 0.500+y, -x' 192 '0.500+z, 0.500+y, x' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Zr ? 1.200 O ? 1.200 C ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Zr Zr 0.1204 0.0000 0.0000 1.000 24 e ? d ? ? O1 O 0.1726 0.0000 0.0960 1.000 96 j ? d ? ? O2 O 0.0561 -0.0561 -0.0561 1.000 32 f ? d ? ? C11 C 0.1473 0.0000 -0.1473 1.000 48 h ? d ? ? C12 C 0.2019 0.0000 0.2019 1.000 48 h ? d ? ? C13 C 0.2643 0.0000 0.1841 1.000 96 j ? d ? ? |
木蟲 (著名寫手)
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