sync: add rawdata/all_randomized_cifs/883.cif from GitHub
Browse files
rawdata/all_randomized_cifs/883.cif
ADDED
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| 1 |
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# generated using pymatgen
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data_LiAlH4
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_symmetry_space_group_name_H-M P2_1/c
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_cell_length_a 4.82540000
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_cell_length_b 7.80400000
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_cell_length_c 7.89680000
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 112.26800000
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 14
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_chemical_formula_structural LiAlH4
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_chemical_formula_sum 'Li4 Al4 H16'
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_cell_volume 275.19548585
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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2 '-x, -y, -z'
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3 '-x, y+1/2, -z+1/2'
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4 'x, -y+1/2, z+1/2'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Li Li0 4 0.43790183 0.51597481 0.18495166 1.0
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Al Al1 4 0.14382945 0.20579708 0.93868025 1.0
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H H2 4 0.16693307 0.09917061 0.78134388 1.0
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H H3 4 0.19087943 0.73768961 0.14037691 1.0
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H H4 4 0.23072996 0.08548773 0.09803262 1.0
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H H5 4 0.34198946 0.12380186 0.48274283 1.0
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