44 lines
1.3 KiBLFS
Plaintext
44 lines
1.3 KiBLFS
Plaintext
# generated using pymatgen
|
|
data_SiO2
|
|
_symmetry_space_group_name_H-M 'P 1'
|
|
_cell_length_a 4.99264721
|
|
_cell_length_b 4.99264721
|
|
_cell_length_c 6.93392642
|
|
_cell_angle_alpha 90.00000000
|
|
_cell_angle_beta 90.00000000
|
|
_cell_angle_gamma 90.00000000
|
|
_symmetry_Int_Tables_number 1
|
|
_chemical_formula_structural SiO2
|
|
_chemical_formula_sum 'Si4 O8'
|
|
_cell_volume 172.83869832
|
|
_cell_formula_units_Z 4
|
|
loop_
|
|
_symmetry_equiv_pos_site_id
|
|
_symmetry_equiv_pos_as_xyz
|
|
1 'x, y, z'
|
|
loop_
|
|
_atom_type_symbol
|
|
_atom_type_oxidation_number
|
|
Si4+ 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
|
|
Si4+ Si0 1 0.69865840 0.69865840 0.50000000 1
|
|
Si4+ Si1 1 0.80134160 0.19865840 0.75000000 1
|
|
Si4+ Si2 1 0.19865840 0.80134160 0.25000000 1
|
|
Si4+ Si3 1 0.30134160 0.30134160 0.00000000 1
|
|
O2- O4 1 0.89356859 0.76138645 0.32010849 1
|
|
O2- O5 1 0.10643141 0.23861355 0.82010849 1
|
|
O2- O6 1 0.76138645 0.89356859 0.67989151 1
|
|
O2- O7 1 0.26138645 0.60643141 0.07010849 1
|
|
O2- O8 1 0.23861355 0.10643141 0.17989151 1
|
|
O2- O9 1 0.39356859 0.73861355 0.42989151 1
|
|
O2- O10 1 0.60643141 0.26138645 0.92989151 1
|
|
O2- O11 1 0.73861355 0.39356859 0.57010849 1
|