sync: add rawdata/all_randomized_cifs/4p7.cif from GitHub
Browse files
rawdata/all_randomized_cifs/4p7.cif
ADDED
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| 1 |
+
# generated using pymatgen
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| 2 |
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data_Li3ClO
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| 3 |
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_symmetry_space_group_name_H-M Pm-3m
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| 4 |
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_cell_length_a 3.90833700
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| 5 |
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_cell_length_b 3.90833700
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| 6 |
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_cell_length_c 3.90833700
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| 7 |
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_cell_angle_alpha 90.00000000
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| 8 |
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_cell_angle_beta 90.00000000
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| 9 |
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_cell_angle_gamma 90.00000000
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| 10 |
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_symmetry_Int_Tables_number 221
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| 11 |
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_chemical_formula_structural Li3ClO
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_chemical_formula_sum 'Li3 Cl1 O1'
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| 13 |
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_cell_volume 59.70023110
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| 14 |
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_cell_formula_units_Z 1
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| 15 |
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loop_
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_symmetry_equiv_pos_site_id
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| 17 |
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_symmetry_equiv_pos_as_xyz
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| 18 |
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1 'x, y, z'
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| 19 |
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2 '-x, -y, -z'
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| 20 |
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3 '-y, x, z'
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| 21 |
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4 'y, -x, -z'
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| 22 |
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5 '-x, -y, z'
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| 23 |
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6 'x, y, -z'
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| 24 |
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7 'y, -x, z'
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| 25 |
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8 '-y, x, -z'
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| 26 |
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9 'x, -y, -z'
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| 27 |
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10 '-x, y, z'
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| 28 |
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11 '-y, -x, -z'
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| 29 |
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12 'y, x, z'
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| 30 |
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13 '-x, y, -z'
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| 31 |
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14 'x, -y, z'
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| 32 |
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15 'y, x, -z'
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| 33 |
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16 '-y, -x, z'
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| 34 |
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17 'z, x, y'
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| 35 |
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18 '-z, -x, -y'
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| 36 |
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19 'z, -y, x'
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| 37 |
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20 '-z, y, -x'
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| 38 |
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21 'z, -x, -y'
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| 39 |
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22 '-z, x, y'
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| 40 |
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23 'z, y, -x'
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| 41 |
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24 '-z, -y, x'
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| 42 |
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25 '-z, x, -y'
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| 43 |
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26 'z, -x, y'
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| 44 |
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27 '-z, -y, -x'
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| 45 |
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28 'z, y, x'
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| 46 |
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29 '-z, -x, y'
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| 47 |
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30 'z, x, -y'
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| 48 |
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31 '-z, y, x'
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| 49 |
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32 'z, -y, -x'
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| 50 |
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33 'y, z, x'
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| 51 |
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34 '-y, -z, -x'
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| 52 |
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35 'x, z, -y'
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| 53 |
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36 '-x, -z, y'
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| 54 |
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37 '-y, z, -x'
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| 55 |
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38 'y, -z, x'
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| 56 |
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39 '-x, z, y'
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| 57 |
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40 'x, -z, -y'
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| 58 |
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41 '-y, -z, x'
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| 59 |
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42 'y, z, -x'
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| 60 |
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43 '-x, -z, -y'
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| 61 |
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44 'x, z, y'
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| 62 |
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45 'y, -z, -x'
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| 63 |
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46 '-y, z, x'
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| 64 |
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47 'x, -z, y'
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| 65 |
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48 '-x, z, -y'
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| 66 |
+
loop_
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| 67 |
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_atom_site_type_symbol
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| 68 |
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_atom_site_label
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| 69 |
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_atom_site_symmetry_multiplicity
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| 70 |
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_atom_site_fract_x
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| 71 |
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_atom_site_fract_y
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| 72 |
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_atom_site_fract_z
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| 73 |
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_atom_site_occupancy
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| 74 |
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Li Li0 3 0.00000000 0.50000000 0.50000000 1
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| 75 |
+
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
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| 76 |
+
O O2 1 0.50000000 0.50000000 0.50000000 1
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