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MoS2-opted.cif
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MoS2-opted.cif
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data_MoS2
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P-6M2'
_symmetry_Int_Tables_number 187
_symmetry_cell_setting hexagonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
x,y,-z
-y,x-y,-z
-x+y,-x,-z
-y,-x,z
-x+y,y,z
x,x-y,z
-y,-x,-z
-x+y,y,-z
x,x-y,-z
_cell_length_a 3.1900
_cell_length_b 3.1900
_cell_length_c 30.0000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mo Mo 0.66667 0.33333 0.00000 0.00000 Uiso 1.00
S S 0.33333 0.66667 -0.05254 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Mo S 2.424 . S
Mo S 2.424 1_545 S
Mo S 2.424 1_655 S
Mo S 2.424 4 S
Mo S 2.424 4_545 S
Mo S 2.424 4_655 S
Mo Mo 3.190 1_565 S
Mo Mo 3.190 1_445 S
Mo Mo 3.190 1_655 S
Mo Mo 3.190 1_455 S
Mo Mo 3.190 1_665 S
Mo Mo 3.190 1_545 S
S Mo 2.424 1_565 S
S Mo 2.424 1_455 S
S S 3.152 4 S