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Add HP code and LiCoO2 example (#655)
* add hp code and LiCoO2 example * add default code for xspectra and pp
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,29 @@ | ||
data_image0 | ||
_chemical_formula_structural CoO2Li | ||
_chemical_formula_sum "Co1 O2 Li1" | ||
_cell_length_a 4.95865 | ||
_cell_length_b 4.95865 | ||
_cell_length_c 4.95865 | ||
_cell_angle_alpha 32.9927 | ||
_cell_angle_beta 32.9927 | ||
_cell_angle_gamma 32.9927 | ||
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_space_group_name_H-M_alt "P 1" | ||
_space_group_IT_number 1 | ||
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loop_ | ||
_space_group_symop_operation_xyz | ||
'x, y, z' | ||
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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 | ||
Co Co1 1.0 0.00000 0.00000 0.00000 1.0000 | ||
O O1 1.0 0.26049 0.26049 0.26049 1.0000 | ||
O O2 1.0 0.73945 0.73946 0.73945 1.0000 | ||
Li Li1 1.0 0.50000 0.50000 0.50000 1.0000 |
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@@ -41,6 +41,7 @@ | |
"pw2wannier90", | ||
"q2r", | ||
"xspectra", | ||
"hp", | ||
) | ||
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