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Li8Fe2NiCoO8.cif
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Li8Fe2NiCoO8.cif
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#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_jcmc_phase_1
_chemical_formula_sum
'Li8.000 Fe2.000 Co1.000 Ni1.000 O8.000 '
_cell_length_a 5.49475
_cell_length_b 5.49475
_cell_length_c 7.56823
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 78.49917
_cell_volume 223.91414
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li 0.0
Fe 0.0
Co 0.0
Ni 0.0
O 0.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li-1 Li 1 a 0.00000 0.00000 0.25000 0.0 1.000
Li-2 Li 1 a 0.00000 0.00000 0.75000 0.0 1.000
Li-3 Li 1 a 0.00000 0.50000 0.00000 0.0 1.000
Li-4 Li 1 a 0.34556 0.34556 0.25000 0.0 1.000
Li-5 Li 1 a 0.34556 0.34556 0.75000 0.0 1.000
Li-6 Li 1 a 0.50000 0.00000 0.50000 0.0 1.000
Li-7 Li 1 a 0.65444 0.65444 0.25000 0.0 1.000
Li-8 Li 1 a 0.65444 0.65444 0.75000 0.0 1.000
Fe-9 Fe 1 a 0.16721 0.65868 0.50000 0.0 1.000
Fe-10 Fe 1 a 0.34132 0.83279 0.00000 0.0 1.000
Co-11 Co 1 a 0.65868 0.16721 0.00000 0.0 1.000
Ni-12 Ni 1 a 0.83279 0.34132 0.50000 0.0 1.000
O-13 O 1 a 0.22199 0.26249 0.50000 0.0 1.000
O-14 O 1 a 0.26249 0.22199 0.00000 0.0 1.000
O-15 O 1 a 0.27611 0.72389 0.25000 0.0 1.000
O-16 O 1 a 0.27611 0.72389 0.75000 0.0 1.000
O-17 O 1 a 0.72389 0.27611 0.25000 0.0 1.000
O-18 O 1 a 0.72389 0.27611 0.75000 0.0 1.000
O-19 O 1 a 0.73751 0.77801 0.00000 0.0 1.000
O-20 O 1 a 0.77801 0.73751 0.50000 0.0 1.000