39 lines
1.2 KiB
Plaintext
39 lines
1.2 KiB
Plaintext
# generated using pymatgen
|
|
data_LiCaN
|
|
_symmetry_space_group_name_H-M 'P 1'
|
|
_cell_length_a 3.64796900
|
|
_cell_length_b 5.52501055
|
|
_cell_length_c 8.47816147
|
|
_cell_angle_alpha 90.00000000
|
|
_cell_angle_beta 90.00000000
|
|
_cell_angle_gamma 90.00000000
|
|
_symmetry_Int_Tables_number 1
|
|
_chemical_formula_structural LiCaN
|
|
_chemical_formula_sum 'Li4 Ca4 N4'
|
|
_cell_volume 170.87791425
|
|
_cell_formula_units_Z 4
|
|
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
|
|
Li Li0 1 0.25000000 0.57470608 0.04709782 1
|
|
Li Li1 1 0.75000000 0.42529392 0.95290218 1
|
|
Li Li2 1 0.75000000 0.07470608 0.45290218 1
|
|
Li Li3 1 0.25000000 0.92529392 0.54709782 1
|
|
Ca Ca4 1 0.25000000 0.47404325 0.65602265 1
|
|
Ca Ca5 1 0.75000000 0.97404325 0.84397735 1
|
|
Ca Ca6 1 0.25000000 0.02595675 0.15602265 1
|
|
Ca Ca7 1 0.75000000 0.52595675 0.34397735 1
|
|
N N8 1 0.75000000 0.73867475 0.09223915 1
|
|
N N9 1 0.75000000 0.76132525 0.59223915 1
|
|
N N10 1 0.25000000 0.26132525 0.90776085 1
|
|
N N11 1 0.25000000 0.23867475 0.40776085 1
|