|
| 1 | +# generated using pymatgen |
| 2 | +data_LiFePO4 |
| 3 | +_symmetry_space_group_name_H-M 'P 1' |
| 4 | +_cell_length_a 10.23619605 |
| 5 | +_cell_length_b 11.94151020 |
| 6 | +_cell_length_c 9.30983438 |
| 7 | +_cell_angle_alpha 90.0000 |
| 8 | +_cell_angle_beta 90.00000000 |
| 9 | +_cell_angle_gamma 90.00000000 |
| 10 | +_symmetry_Int_Tables_number 1 |
| 11 | +_chemical_formula_structural LiFePO4 |
| 12 | +_chemical_formula_sum 'Li16 Fe16 P16 O64' |
| 13 | +_cell_volume 1137.99355945 |
| 14 | +_cell_formula_units_Z 16 |
| 15 | +loop_ |
| 16 | + _symmetry_equiv_pos_site_id |
| 17 | + _symmetry_equiv_pos_as_xyz |
| 18 | + 1 'x, y, z' |
| 19 | +loop_ |
| 20 | + _atom_site_type_symbol |
| 21 | + _atom_site_label |
| 22 | + _atom_site_symmetry_multiplicity |
| 23 | + _atom_site_fract_x |
| 24 | + _atom_site_fract_y |
| 25 | + _atom_site_fract_z |
| 26 | + _atom_site_occupancy |
| 27 | + Li Li0 1 0.00000000 0.00000000 0.00000000 1 |
| 28 | + Li Li1 1 0.00000000 0.00000000 0.50000000 1 |
| 29 | + Li Li2 1 0.00000000 0.50000000 0.00000000 1 |
| 30 | + Li Li3 1 0.00000000 0.50000000 0.50000000 1 |
| 31 | + Li Li4 1 0.50000000 0.25000000 0.25000000 1 |
| 32 | + Li Li5 1 0.50000000 0.25000000 0.75000000 1 |
| 33 | + Li Li6 1 0.50000000 0.75000000 0.25000000 1 |
| 34 | + Li Li7 1 0.50000000 0.75000000 0.75000000 1 |
| 35 | + Li Li8 1 0.50000000 0.00000000 0.25000000 1 |
| 36 | + Li Li9 1 0.50000000 0.00000000 0.75000000 1 |
| 37 | + Li Li10 1 0.50000000 0.50000000 0.25000000 1 |
| 38 | + Li Li11 1 0.50000000 0.50000000 0.75000000 1 |
| 39 | + Li Li12 1 0.00000000 0.25000000 0.00000000 1 |
| 40 | + Li Li13 1 0.00000000 0.25000000 0.50000000 1 |
| 41 | + Li Li14 1 0.00000000 0.75000000 0.00000000 1 |
| 42 | + Li Li15 1 0.00000000 0.75000000 0.50000000 1 |
| 43 | + Fe Fe16 1 0.78115127 0.12500000 0.26493287 1 |
| 44 | + Fe Fe17 1 0.78115127 0.12500000 0.76493287 1 |
| 45 | + Fe Fe18 1 0.78115127 0.62500000 0.26493287 1 |
| 46 | + Fe Fe19 1 0.78115127 0.62500000 0.76493287 1 |
| 47 | + Fe Fe20 1 0.71884873 0.37500000 0.01493386 1 |
| 48 | + Fe Fe21 1 0.71884873 0.37500000 0.51493386 1 |
| 49 | + Fe Fe22 1 0.71884873 0.87500000 0.01493387 1 |
| 50 | + Fe Fe23 1 0.71884873 0.87500000 0.51493386 1 |
| 51 | + Fe Fe24 1 0.28115127 0.12500000 0.48506664 1 |
| 52 | + Fe Fe25 1 0.28115127 0.12500000 0.98506664 1 |
| 53 | + Fe Fe26 1 0.28115127 0.62500000 0.48506663 1 |
| 54 | + Fe Fe27 1 0.28115127 0.62500000 0.98506664 1 |
| 55 | + Fe Fe28 1 0.21884873 0.37500000 0.23506663 1 |
| 56 | + Fe Fe29 1 0.21884873 0.37500000 0.73506664 1 |
| 57 | + Fe Fe30 1 0.21884873 0.87500000 0.23506663 1 |
| 58 | + Fe Fe31 1 0.21884873 0.87500000 0.73506664 1 |
| 59 | + P P32 1 0.09386630 0.12500000 0.20931129 1 |
| 60 | + P P33 1 0.09386630 0.12500000 0.70931128 1 |
| 61 | + P P34 1 0.09386630 0.62500000 0.20931129 1 |
| 62 | + P P35 1 0.09386630 0.62500000 0.70931128 1 |
| 63 | + P P36 1 0.40613370 0.37500000 0.45931179 1 |
| 64 | + P P37 1 0.40613370 0.37500000 0.95931179 1 |
| 65 | + P P38 1 0.40613370 0.87500000 0.45931178 1 |
| 66 | + P P39 1 0.40613370 0.87500000 0.95931179 1 |
| 67 | + P P40 1 0.59386630 0.12500000 0.04068772 1 |
| 68 | + P P41 1 0.59386630 0.12500000 0.54068772 1 |
| 69 | + P P42 1 0.59386630 0.62500000 0.04068771 1 |
| 70 | + P P43 1 0.59386630 0.62500000 0.54068772 1 |
| 71 | + P P44 1 0.90613370 0.37500000 0.29068822 1 |
| 72 | + P P45 1 0.90613370 0.37500000 0.79068822 1 |
| 73 | + P P46 1 0.90613370 0.87500000 0.29068822 1 |
| 74 | + P P47 1 0.90613370 0.87500000 0.79068821 1 |
| 75 | + O O48 1 0.09423067 0.12500000 0.37239328 1 |
| 76 | + O O49 1 0.09423067 0.12500000 0.87239328 1 |
| 77 | + O O50 1 0.09423067 0.62500000 0.37239328 1 |
| 78 | + O O51 1 0.09423067 0.62500000 0.87239328 1 |
| 79 | + O O52 1 0.83415452 0.27277902 0.35686767 1 |
| 80 | + O O53 1 0.83415452 0.27277902 0.85686767 1 |
| 81 | + O O54 1 0.83415452 0.77277902 0.35686767 1 |
| 82 | + O O55 1 0.83415452 0.77277902 0.85686767 1 |
| 83 | + O O56 1 0.83415452 0.47722149 0.35686767 1 |
| 84 | + O O57 1 0.83415452 0.47722149 0.85686767 1 |
| 85 | + O O58 1 0.83415452 0.97722149 0.35686767 1 |
| 86 | + O O59 1 0.83415452 0.97722149 0.85686767 1 |
| 87 | + O O60 1 0.90577033 0.37500000 0.12760722 1 |
| 88 | + O O61 1 0.90577033 0.37500000 0.62760722 1 |
| 89 | + O O62 1 0.90577033 0.87500000 0.12760722 1 |
| 90 | + O O63 1 0.90577033 0.87500000 0.62760722 1 |
| 91 | + O O64 1 0.04430856 0.37500000 0.35493222 1 |
| 92 | + O O65 1 0.04430856 0.37500000 0.85493222 1 |
| 93 | + O O66 1 0.04430856 0.87500000 0.35493222 1 |
| 94 | + O O67 1 0.04430856 0.87500000 0.85493222 1 |
| 95 | + O O68 1 0.40576933 0.37500000 0.12239278 1 |
| 96 | + O O69 1 0.40576933 0.37500000 0.62239278 1 |
| 97 | + O O70 1 0.40576933 0.87500000 0.12239278 1 |
| 98 | + O O71 1 0.40576933 0.87500000 0.62239278 1 |
| 99 | + O O72 1 0.16584548 0.02277901 0.14313283 1 |
| 100 | + O O73 1 0.16584548 0.02277902 0.64313283 1 |
| 101 | + O O74 1 0.16584548 0.52277902 0.14313283 1 |
| 102 | + O O75 1 0.16584548 0.52277902 0.64313283 1 |
| 103 | + O O76 1 0.66584548 0.22722098 0.10686717 1 |
| 104 | + O O77 1 0.66584548 0.22722098 0.60686717 1 |
| 105 | + O O78 1 0.66584548 0.72722098 0.10686717 1 |
| 106 | + O O79 1 0.66584548 0.72722098 0.60686717 1 |
| 107 | + O O80 1 0.33415452 0.27277902 0.39313283 1 |
| 108 | + O O81 1 0.33415452 0.27277902 0.89313283 1 |
| 109 | + O O82 1 0.33415452 0.77277902 0.39313283 1 |
| 110 | + O O83 1 0.33415452 0.77277902 0.89313283 1 |
| 111 | + O O84 1 0.33415452 0.47722149 0.39313283 1 |
| 112 | + O O85 1 0.33415452 0.47722149 0.89313283 1 |
| 113 | + O O86 1 0.33415452 0.97722149 0.39313283 1 |
| 114 | + O O87 1 0.33415452 0.97722149 0.89313283 1 |
| 115 | + O O88 1 0.95569144 0.12500000 0.14506827 1 |
| 116 | + O O89 1 0.95569144 0.12500000 0.64506827 1 |
| 117 | + O O90 1 0.95569144 0.62500000 0.14506827 1 |
| 118 | + O O91 1 0.95569144 0.62500000 0.64506828 1 |
| 119 | + O O92 1 0.45569144 0.12500000 0.10493173 1 |
| 120 | + O O93 1 0.45569144 0.12500000 0.60493173 1 |
| 121 | + O O94 1 0.45569144 0.62500000 0.10493173 1 |
| 122 | + O O95 1 0.45569144 0.62500000 0.60493173 1 |
| 123 | + O O96 1 0.54430856 0.37500000 0.39506877 1 |
| 124 | + O O97 1 0.54430856 0.37500000 0.89506878 1 |
| 125 | + O O98 1 0.54430856 0.87500000 0.39506877 1 |
| 126 | + O O99 1 0.54430856 0.87500000 0.89506878 1 |
| 127 | + O O100 1 0.59423067 0.12500000 0.37760772 1 |
| 128 | + O O101 1 0.59423067 0.12500000 0.87760772 1 |
| 129 | + O O102 1 0.59423067 0.62500000 0.37760772 1 |
| 130 | + O O103 1 0.59423067 0.62500000 0.87760772 1 |
| 131 | + O O104 1 0.66584548 0.02277901 0.10686717 1 |
| 132 | + O O105 1 0.66584548 0.02277901 0.60686717 1 |
| 133 | + O O106 1 0.66584548 0.52277902 0.10686717 1 |
| 134 | + O O107 1 0.66584548 0.52277902 0.60686717 1 |
| 135 | + O O108 1 0.16584548 0.22722098 0.14313283 1 |
| 136 | + O O109 1 0.16584548 0.22722099 0.64313283 1 |
| 137 | + O O110 1 0.16584548 0.72722098 0.14313283 1 |
| 138 | + O O111 1 0.16584548 0.72722098 0.64313283 1 |
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