35 lines
913 BLFS
Plaintext
35 lines
913 BLFS
Plaintext
# generated using pymatgen
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data_C
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.25464061
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_cell_length_b 2.45656488
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_cell_length_c 3.76452542
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 111.48963662
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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 C
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_chemical_formula_sum C4
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_cell_volume 36.61088190
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_cell_formula_units_Z 4
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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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C0+ 0.0
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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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C0+ C0 1 0.16664447 0.00000000 0.99990696 1
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C0+ C1 1 0.83335553 0.00000000 0.00009304 1
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C0+ C2 1 0.66664447 0.50000000 0.99990696 1
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C0+ C3 1 0.33335553 0.50000000 0.00009304 1
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