68 lines
2.6 KiBLFS
Plaintext
68 lines
2.6 KiBLFS
Plaintext
# generated using pymatgen
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data_SiO2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 13.78595752
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_cell_length_b 4.84238110
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_cell_length_c 8.74369771
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 128.98396773
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural SiO2
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_chemical_formula_sum 'Si12 O24'
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_cell_volume 453.72426921
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_cell_formula_units_Z 12
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_type_symbol
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_atom_type_oxidation_number
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Si4+ 4.0
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O2- -2.0
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Si4+ Si0 1 0.83340328 0.25746142 0.34571740 1
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Si4+ Si1 1 0.66659672 0.75746142 0.15428260 1
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Si4+ Si2 1 0.16659672 0.74253858 0.65428260 1
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Si4+ Si3 1 0.33340328 0.24253858 0.84571740 1
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Si4+ Si4 1 0.00000000 0.97387900 0.75000000 1
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Si4+ Si5 1 0.00000000 0.02612100 0.25000000 1
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Si4+ Si6 1 0.33340328 0.75746142 0.34571740 1
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Si4+ Si7 1 0.16659672 0.25746142 0.15428260 1
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Si4+ Si8 1 0.66659672 0.24253858 0.65428260 1
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Si4+ Si9 1 0.83340328 0.74253858 0.84571740 1
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Si4+ Si10 1 0.50000000 0.47387900 0.75000000 1
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Si4+ Si11 1 0.50000000 0.52612100 0.25000000 1
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O2- O12 1 0.06592934 0.77970784 0.68963121 1
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O2- O13 1 0.93407066 0.77970784 0.81036879 1
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O2- O14 1 0.93407066 0.22029216 0.31036879 1
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O2- O15 1 0.06592934 0.22029216 0.18963121 1
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O2- O16 1 0.89529804 0.16742126 0.56749170 1
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O2- O17 1 0.10470196 0.16742126 0.93250830 1
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O2- O18 1 0.20926158 0.42357584 0.68776695 1
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O2- O19 1 0.29073842 0.92357584 0.81223305 1
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O2- O20 1 0.79073842 0.57642416 0.31223305 1
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O2- O21 1 0.70926158 0.07642416 0.18776695 1
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O2- O22 1 0.89529804 0.83257874 0.06749170 1
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O2- O23 1 0.10470196 0.83257874 0.43250830 1
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O2- O24 1 0.56592934 0.27970784 0.68963121 1
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O2- O25 1 0.43407066 0.27970784 0.81036879 1
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O2- O26 1 0.43407066 0.72029216 0.31036879 1
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O2- O27 1 0.56592934 0.72029216 0.18963121 1
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O2- O28 1 0.39529804 0.66742126 0.56749170 1
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O2- O29 1 0.60470196 0.66742126 0.93250830 1
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O2- O30 1 0.70926158 0.92357584 0.68776695 1
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O2- O31 1 0.79073842 0.42357584 0.81223305 1
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O2- O32 1 0.29073842 0.07642416 0.31223305 1
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O2- O33 1 0.20926158 0.57642416 0.18776695 1
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O2- O34 1 0.39529804 0.33257874 0.06749170 1
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O2- O35 1 0.60470196 0.33257874 0.43250830 1
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