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[求助]
求助LLZO (PDF卡片80-0457)的cif文件，急！已有1人参与
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求助LLZO (PDF卡片80-0457)的cif文件，感谢大家！ @lich666 @jackdeng 发自小木虫IOS客户端 |
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2楼2023-12-29 13:58:54
wangyikeco
木虫 (正式写手)
newbie
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- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
感谢参与，应助指数 +1
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# generated using pymatgen data_Li7La3Zr2O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.23607000 _cell_length_b 13.23607000 _cell_length_c 12.70170600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7La3Zr2O12 _chemical_formula_sum 'Li56 La24 Zr16 O96' _cell_volume 2225.25695306 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li+ 1.0 La3+ 3.0 Zr4+ 4.0 O2- -2.0 loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li+ Li0 1 0.50000000 0.00000000 0.75000000 1 Li+ Li1 1 0.50000000 0.00000000 0.25000000 1 Li+ Li2 1 0.50000000 0.50000000 0.50000000 1 Li+ Li3 1 0.00000000 0.00000000 0.50000000 1 Li+ Li4 1 0.68121100 0.18121100 0.00000000 1 Li+ Li5 1 0.31878900 0.18121100 0.50000000 1 Li+ Li6 1 0.18121100 0.18121100 0.25000000 1 Li+ Li7 1 0.81878900 0.18121100 0.75000000 1 Li+ Li8 1 0.31878900 0.31878900 0.75000000 1 Li+ Li9 1 0.68121100 0.31878900 0.25000000 1 Li+ Li10 1 0.81878900 0.31878900 0.50000000 1 Li+ Li11 1 0.68121100 0.81878900 0.50000000 1 Li+ Li12 1 0.33753450 0.08051550 0.31914350 1 Li+ Li13 1 0.66246550 0.08051550 0.81914350 1 Li+ Li14 1 0.08051550 0.83753450 0.56914350 1 Li+ Li15 1 0.41948450 0.33753450 0.56914350 1 Li+ Li16 1 0.66246550 0.41948450 0.43085650 1 Li+ Li17 1 0.83753450 0.91948450 0.43085650 1 Li+ Li18 1 0.41948450 0.16246550 0.68085650 1 Li+ Li19 1 0.58051550 0.16246550 0.18085650 1 Li+ Li20 1 0.83753450 0.41948450 0.31914350 1 Li+ Li21 1 0.16246550 0.41948450 0.81914350 1 Li+ Li22 1 0.58051550 0.66246550 0.56914350 1 Li+ Li23 1 0.91948450 0.16246550 0.56914350 1 Li+ Li24 1 0.16246550 0.08051550 0.43085650 1 Li+ Li25 1 0.33753450 0.58051550 0.43085650 1 Li+ Li26 1 0.91948450 0.33753450 0.68085650 1 Li+ Li27 1 0.08051550 0.33753450 0.18085650 1 Li+ Li28 1 0.00000000 0.50000000 0.25000000 1 Li+ Li29 1 0.00000000 0.50000000 0.75000000 1 Li+ Li30 1 0.00000000 0.00000000 0.00000000 1 Li+ Li31 1 0.50000000 0.50000000 0.00000000 1 Li+ Li32 1 0.18121100 0.68121100 0.50000000 1 Li+ Li33 1 0.81878900 0.68121100 0.00000000 1 Li+ Li34 1 0.68121100 0.68121100 0.75000000 1 Li+ Li35 1 0.31878900 0.68121100 0.25000000 1 Li+ Li36 1 0.81878900 0.81878900 0.25000000 1 Li+ Li37 1 0.18121100 0.81878900 0.75000000 1 Li+ Li38 1 0.31878900 0.81878900 0.00000000 1 Li+ Li39 1 0.18121100 0.31878900 0.00000000 1 Li+ Li40 1 0.83753450 0.58051550 0.81914350 1 Li+ Li41 1 0.16246550 0.58051550 0.31914350 1 Li+ Li42 1 0.58051550 0.33753450 0.06914350 1 Li+ Li43 1 0.91948450 0.83753450 0.06914350 1 Li+ Li44 1 0.16246550 0.91948450 0.93085650 1 Li+ Li45 1 0.33753450 0.41948450 0.93085650 1 Li+ Li46 1 0.91948450 0.66246550 0.18085650 1 Li+ Li47 1 0.08051550 0.66246550 0.68085650 1 Li+ Li48 1 0.33753450 0.91948450 0.81914350 1 Li+ Li49 1 0.66246550 0.91948450 0.31914350 1 Li+ Li50 1 0.08051550 0.16246550 0.06914350 1 Li+ Li51 1 0.41948450 0.66246550 0.06914350 1 Li+ Li52 1 0.66246550 0.58051550 0.93085650 1 Li+ Li53 1 0.83753450 0.08051550 0.93085650 1 Li+ Li54 1 0.41948450 0.83753450 0.18085650 1 Li+ Li55 1 0.58051550 0.83753450 0.68085650 1 La3+ La56 1 0.50000000 0.00000000 0.00000000 1 La3+ La57 1 0.50000000 0.00000000 0.50000000 1 La3+ La58 1 0.00000000 0.00000000 0.25000000 1 La3+ La59 1 0.50000000 0.50000000 0.25000000 1 La3+ La60 1 0.75000000 0.62737000 0.37500000 1 La3+ La61 1 0.75000000 0.12737000 0.37500000 1 La3+ La62 1 0.62737000 0.25000000 0.62500000 1 La3+ La63 1 0.87263000 0.75000000 0.62500000 1 La3+ La64 1 0.75000000 0.37263000 0.87500000 1 La3+ La65 1 0.75000000 0.87263000 0.87500000 1 La3+ La66 1 0.62737000 0.75000000 0.12500000 1 La3+ La67 1 0.87263000 0.25000000 0.12500000 1 La3+ La68 1 0.00000000 0.50000000 0.50000000 1 La3+ La69 1 0.00000000 0.50000000 0.00000000 1 La3+ La70 1 0.50000000 0.50000000 0.75000000 1 La3+ La71 1 0.00000000 0.00000000 0.75000000 1 La3+ La72 1 0.25000000 0.12737000 0.87500000 1 La3+ La73 1 0.25000000 0.62737000 0.87500000 1 La3+ La74 1 0.12737000 0.75000000 0.12500000 1 La3+ La75 1 0.37263000 0.25000000 0.12500000 1 La3+ La76 1 0.25000000 0.87263000 0.37500000 1 La3+ La77 1 0.25000000 0.37263000 0.37500000 1 La3+ La78 1 0.12737000 0.25000000 0.62500000 1 La3+ La79 1 0.37263000 0.75000000 0.62500000 1 Zr4+ Zr80 1 0.75000000 0.50000000 0.62500000 1 Zr4+ Zr81 1 0.75000000 0.00000000 0.62500000 1 Zr4+ Zr82 1 0.50000000 0.25000000 0.87500000 1 Zr4+ Zr83 1 0.50000000 0.25000000 0.37500000 1 Zr4+ Zr84 1 0.75000000 0.50000000 0.12500000 1 Zr4+ Zr85 1 0.25000000 0.50000000 0.62500000 1 Zr4+ Zr86 1 0.50000000 0.75000000 0.37500000 1 Zr4+ Zr87 1 0.00000000 0.25000000 0.37500000 1 Zr4+ Zr88 1 0.25000000 0.00000000 0.12500000 1 Zr4+ Zr89 1 0.25000000 0.50000000 0.12500000 1 Zr4+ Zr90 1 0.00000000 0.75000000 0.37500000 1 Zr4+ Zr91 1 0.00000000 0.75000000 0.87500000 1 Zr4+ Zr92 1 0.25000000 0.00000000 0.62500000 1 Zr4+ Zr93 1 0.75000000 0.00000000 0.12500000 1 Zr4+ Zr94 1 0.00000000 0.25000000 0.87500000 1 Zr4+ Zr95 1 0.50000000 0.75000000 0.87500000 1 O2- O96 1 0.80548300 0.46538400 0.47129600 1 O2- O97 1 0.69451700 0.96538400 0.47129600 1 O2- O98 1 0.46538400 0.30548300 0.72129600 1 O2- O99 1 0.53461600 0.30548300 0.22129600 1 O2- O100 1 0.19451700 0.03461600 0.27870400 1 O2- O101 1 0.80548300 0.03461600 0.77870400 1 O2- O102 1 0.53461600 0.19451700 0.02870400 1 O2- O103 1 0.46538400 0.19451700 0.52870400 1 O2- O104 1 0.80548300 0.53461600 0.97129600 1 O2- O105 1 0.69451700 0.03461600 0.97129600 1 O2- O106 1 0.96538400 0.19451700 0.72129600 1 O2- O107 1 0.03461600 0.19451700 0.22129600 1 O2- O108 1 0.69451700 0.46538400 0.27870400 1 O2- O109 1 0.30548300 0.46538400 0.77870400 1 O2- O110 1 0.03461600 0.30548300 0.02870400 1 O2- O111 1 0.96538400 0.30548300 0.52870400 1 O2- O112 1 0.10244300 0.05496300 0.59066700 1 O2- O113 1 0.39755700 0.55496300 0.59066700 1 O2- O114 1 0.55496300 0.10244300 0.34066700 1 O2- O115 1 0.44503700 0.10244300 0.84066700 1 O2- O116 1 0.89755700 0.44503700 0.15933300 1 O2- O117 1 0.10244300 0.44503700 0.65933300 1 O2- O118 1 0.44503700 0.39755700 0.40933300 1 O2- O119 1 0.05496300 0.89755700 0.40933300 1 O2- O120 1 0.60244300 0.44503700 0.59066700 1 O2- O121 1 0.89755700 0.94503700 0.59066700 1 O2- O122 1 0.05496300 0.39755700 0.34066700 1 O2- O123 1 0.44503700 0.89755700 0.34066700 1 O2- O124 1 0.89755700 0.55496300 0.65933300 1 O2- O125 1 0.60244300 0.05496300 0.65933300 1 O2- O126 1 0.94503700 0.10244300 0.40933300 1 O2- O127 1 0.55496300 0.60244300 0.40933300 1 O2- O128 1 0.77677300 0.65082300 0.17876400 1 O2- O129 1 0.72322700 0.15082300 0.17876400 1 O2- O130 1 0.65082300 0.27677300 0.42876400 1 O2- O131 1 0.34917700 0.27677300 0.92876400 1 O2- O132 1 0.72322700 0.34917700 0.07123600 1 O2- O133 1 0.27677300 0.34917700 0.57123600 1 O2- O134 1 0.84917700 0.72322700 0.82123600 1 O2- O135 1 0.65082300 0.22322700 0.82123600 1 O2- O136 1 0.77677300 0.34917700 0.67876400 1 O2- O137 1 0.72322700 0.84917700 0.67876400 1 O2- O138 1 0.15082300 0.22322700 0.42876400 1 O2- O139 1 0.34917700 0.72322700 0.42876400 1 O2- O140 1 0.72322700 0.65082300 0.57123600 1 O2- O141 1 0.77677300 0.15082300 0.57123600 1 O2- O142 1 0.84917700 0.27677300 0.32123600 1 O2- O143 1 0.65082300 0.77677300 0.32123600 1 O2- O144 1 0.30548300 0.96538400 0.97129600 1 O2- O145 1 0.19451700 0.46538400 0.97129600 1 O2- O146 1 0.96538400 0.80548300 0.22129600 1 O2- O147 1 0.03461600 0.80548300 0.72129600 1 O2- O148 1 0.69451700 0.53461600 0.77870400 1 O2- O149 1 0.30548300 0.53461600 0.27870400 1 O2- O150 1 0.03461600 0.69451700 0.52870400 1 O2- O151 1 0.96538400 0.69451700 0.02870400 1 O2- O152 1 0.30548300 0.03461600 0.47129600 1 O2- O153 1 0.19451700 0.53461600 0.47129600 1 O2- O154 1 0.46538400 0.69451700 0.22129600 1 O2- O155 1 0.53461600 0.69451700 0.72129600 1 O2- O156 1 0.19451700 0.96538400 0.77870400 1 O2- O157 1 0.80548300 0.96538400 0.27870400 1 O2- O158 1 0.53461600 0.80548300 0.52870400 1 O2- O159 1 0.46538400 0.80548300 0.02870400 1 O2- O160 1 0.60244300 0.55496300 0.09066700 1 O2- O161 1 0.89755700 0.05496300 0.09066700 1 O2- O162 1 0.05496300 0.60244300 0.84066700 1 O2- O163 1 0.94503700 0.60244300 0.34066700 1 O2- O164 1 0.39755700 0.94503700 0.65933300 1 O2- O165 1 0.60244300 0.94503700 0.15933300 1 O2- O166 1 0.94503700 0.89755700 0.90933300 1 O2- O167 1 0.55496300 0.39755700 0.90933300 1 O2- O168 1 0.10244300 0.94503700 0.09066700 1 O2- O169 1 0.39755700 0.44503700 0.09066700 1 O2- O170 1 0.55496300 0.89755700 0.84066700 1 O2- O171 1 0.94503700 0.39755700 0.84066700 1 O2- O172 1 0.39755700 0.05496300 0.15933300 1 O2- O173 1 0.10244300 0.55496300 0.15933300 1 O2- O174 1 0.44503700 0.60244300 0.90933300 1 O2- O175 1 0.05496300 0.10244300 0.90933300 1 O2- O176 1 0.27677300 0.15082300 0.67876400 1 O2- O177 1 0.22322700 0.65082300 0.67876400 1 O2- O178 1 0.15082300 0.77677300 0.92876400 1 O2- O179 1 0.84917700 0.77677300 0.42876400 1 O2- O180 1 0.22322700 0.84917700 0.57123600 1 O2- O181 1 0.77677300 0.84917700 0.07123600 1 O2- O182 1 0.34917700 0.22322700 0.32123600 1 O2- O183 1 0.15082300 0.72322700 0.32123600 1 O2- O184 1 0.27677300 0.84917700 0.17876400 1 O2- O185 1 0.22322700 0.34917700 0.17876400 1 O2- O186 1 0.65082300 0.72322700 0.92876400 1 O2- O187 1 0.84917700 0.22322700 0.92876400 1 O2- O188 1 0.22322700 0.15082300 0.07123600 1 O2- O189 1 0.27677300 0.65082300 0.07123600 1 O2- O190 1 0.34917700 0.77677300 0.82123600 1 O2- O191 1 0.15082300 0.27677300 0.82123600 1 |
3楼2024-01-01 09:14:40
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