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Sylvain Tricot 2025-06-15 16:32:42 +02:00
parent 2c882c02b1
commit 3d0305f1f2
3 changed files with 711 additions and 0 deletions
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Activity01/Activity01.ipynb Normal file
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Activity01/copper.cif Normal file
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data_image0
_chemical_formula_structural Cu26
_chemical_formula_sum "Cu26"
_cell_length_a 14.4
_cell_length_b 14.4
_cell_length_c 7.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'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
Cu Cu1 1.0 0.25 0.5 0.37500000000000017 1.0000
Cu Cu2 1.0 0.25 0.5 0.8750000000000001 1.0000
Cu Cu3 1.0 0.3750000000000001 0.37500000000000017 0.37500000000000017 1.0000
Cu Cu4 1.0 0.5 0.24999999999999992 0.37500000000000017 1.0000
Cu Cu5 1.0 0.5 0.37500000000000017 0.12499999999999996 1.0000
Cu Cu6 1.0 0.3750000000000001 0.37500000000000017 0.8750000000000001 1.0000
Cu Cu7 1.0 0.5 0.24999999999999992 0.8750000000000001 1.0000
Cu Cu8 1.0 0.5 0.37500000000000017 0.625 1.0000
Cu Cu9 1.0 0.3750000000000001 0.5 0.12499999999999996 1.0000
Cu Cu10 1.0 0.3750000000000001 0.6249999999999999 0.37500000000000017 1.0000
Cu Cu11 1.0 0.5 0.5 0.37500000000000017 1.0000
Cu Cu12 1.0 0.5 0.6249999999999999 0.12499999999999996 1.0000
Cu Cu13 1.0 0.3750000000000001 0.5 0.625 1.0000
Cu Cu14 1.0 0.3750000000000001 0.6249999999999999 0.8750000000000001 1.0000
Cu Cu15 1.0 0.5 0.5 0.8750000000000001 1.0000
Cu Cu16 1.0 0.5 0.6249999999999999 0.625 1.0000
Cu Cu17 1.0 0.5 0.7500000000000003 0.37500000000000017 1.0000
Cu Cu18 1.0 0.5 0.7500000000000003 0.8750000000000001 1.0000
Cu Cu19 1.0 0.6249999999999999 0.37500000000000017 0.37500000000000017 1.0000
Cu Cu20 1.0 0.6249999999999999 0.37500000000000017 0.8750000000000001 1.0000
Cu Cu21 1.0 0.6249999999999999 0.5 0.12499999999999996 1.0000
Cu Cu22 1.0 0.6249999999999999 0.6249999999999999 0.37500000000000017 1.0000
Cu Cu23 1.0 0.7500000000000003 0.5 0.37500000000000017 1.0000
Cu Cu24 1.0 0.6249999999999999 0.5 0.625 1.0000
Cu Cu25 1.0 0.6249999999999999 0.6249999999999999 0.8750000000000001 1.0000
Cu Cu26 1.0 0.7500000000000003 0.5 0.8750000000000001 1.0000

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Activity01/copper_3planes.cif Normal file
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data_image0
_chemical_formula_structural Cu22
_chemical_formula_sum "Cu22"
_cell_length_a 14.4
_cell_length_b 14.4
_cell_length_c 7.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'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
Cu Cu1 1.0 0.25 0.5 0.37500000000000017 1.0000
Cu Cu2 1.0 0.25 0.5 0.8750000000000001 1.0000
Cu Cu3 1.0 0.37500000000000017 0.37500000000000017 0.37500000000000017 1.0000
Cu Cu4 1.0 0.5 0.24999999999999992 0.37500000000000017 1.0000
Cu Cu5 1.0 0.37500000000000017 0.37500000000000017 0.8750000000000001 1.0000
Cu Cu6 1.0 0.5 0.24999999999999992 0.8750000000000001 1.0000
Cu Cu7 1.0 0.5 0.37500000000000017 0.625 1.0000
Cu Cu8 1.0 0.37500000000000017 0.6249999999999999 0.37500000000000017 1.0000
Cu Cu9 1.0 0.5 0.5 0.37500000000000017 1.0000
Cu Cu10 1.0 0.37500000000000017 0.5 0.625 1.0000
Cu Cu11 1.0 0.37500000000000017 0.6249999999999999 0.8750000000000001 1.0000
Cu Cu12 1.0 0.5 0.5 0.8750000000000001 1.0000
Cu Cu13 1.0 0.5 0.6249999999999999 0.625 1.0000
Cu Cu14 1.0 0.5 0.7500000000000003 0.37500000000000017 1.0000
Cu Cu15 1.0 0.5 0.7500000000000003 0.8750000000000001 1.0000
Cu Cu16 1.0 0.6249999999999999 0.37500000000000017 0.37500000000000017 1.0000
Cu Cu17 1.0 0.6249999999999999 0.37500000000000017 0.8750000000000001 1.0000
Cu Cu18 1.0 0.6249999999999999 0.6249999999999999 0.37500000000000017 1.0000
Cu Cu19 1.0 0.7500000000000003 0.5 0.37500000000000017 1.0000
Cu Cu20 1.0 0.6249999999999999 0.5 0.625 1.0000
Cu Cu21 1.0 0.6249999999999999 0.6249999999999999 0.8750000000000001 1.0000
Cu Cu22 1.0 0.7500000000000003 0.5 0.8750000000000001 1.0000