木虫 (正式写手)
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# generated using pymatgen
data_TiO2(beta)
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.30715401
_cell_length_b 3.76693666
_cell_length_c 6.61621258
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.94506558
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti8 O16'
_cell_volume 293.412631307
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti1 1 0.195287 0.000000 0.283762 1
Ti Ti2 1 0.900071 0.000000 0.289602 1
Ti Ti3 1 0.804713 0.000000 0.716238 1
Ti Ti4 1 0.099929 0.000000 0.710398 1
Ti Ti5 1 0.695287 0.500000 0.283762 1
Ti Ti6 1 0.400071 0.500000 0.289602 1
Ti Ti7 1 0.304713 0.500000 0.716238 1
Ti Ti8 1 0.599929 0.500000 0.710398 1
O O9 1 0.941648 0.000000 0.630021 1
O O10 1 0.861932 0.500000 0.293397 1
O O11 1 0.867189 0.000000 0.995291 1
O O12 1 0.058352 0.000000 0.369979 1
O O13 1 0.763489 0.500000 0.652500 1
O O14 1 0.132811 0.000000 0.004709 1
O O15 1 0.236511 0.500000 0.347500 1
O O16 1 0.138068 0.500000 0.706603 1
O O17 1 0.441648 0.500000 0.630021 1
O O18 1 0.361932 0.000000 0.293397 1
O O19 1 0.367189 0.500000 0.995291 1
O O20 1 0.558352 0.500000 0.369979 1
O O21 1 0.263489 0.000000 0.652500 1
O O22 1 0.632811 0.500000 0.004709 1
O O23 1 0.736511 0.000000 0.347500 1
O O24 1 0.638068 0.000000 0.706603 1 |
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