49 lines
1.7 KiB
Plaintext
49 lines
1.7 KiB
Plaintext
# generated using pymatgen
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data_LiMnP2O7
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.25142097
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_cell_length_b 7.02679723
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_cell_length_c 8.10844188
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_cell_angle_alpha 67.45244204
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_cell_angle_beta 91.00449580
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_cell_angle_gamma 94.92721598
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural LiMnP2O7
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_chemical_formula_sum 'Li2 Mn2 P4 O14'
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_cell_volume 275.27628245
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_cell_formula_units_Z 2
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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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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 1 0.29423100 0.84940800 0.98967300 1
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Li Li1 1 0.72912400 0.05829500 0.44408000 1
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Mn Mn2 1 0.21163500 0.24645200 0.73057400 1
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Mn Mn3 1 0.77433900 0.77679000 0.26788900 1
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P P4 1 0.76538900 0.88233400 0.82926500 1
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P P5 1 0.71702000 0.54643400 0.69361300 1
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P P6 1 0.25244500 0.12414800 0.17347900 1
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P P7 1 0.27754500 0.46668700 0.30356000 1
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O O8 1 0.26490100 0.36116500 0.15736200 1
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O O9 1 0.87078800 0.36209700 0.75555500 1
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O O10 1 0.05215500 0.95840100 0.79506700 1
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O O11 1 0.13267600 0.65874000 0.21631800 1
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O O12 1 0.15482500 0.30259200 0.47566800 1
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O O13 1 0.97235900 0.04141700 0.23366200 1
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O O14 1 0.30350700 0.13962100 0.98191200 1
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O O15 1 0.45463100 0.00906700 0.29681400 1
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O O16 1 0.42714800 0.49615000 0.68292000 1
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O O17 1 0.81361200 0.72810700 0.51905700 1
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O O18 1 0.59076200 0.00704300 0.68713100 1
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O O19 1 0.67292400 0.85485100 0.01791400 1
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O O20 1 0.75280800 0.64575700 0.84373300 1
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O O21 1 0.56472700 0.51694900 0.32641200 1
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