Ticket #4479: phosphorene_0.cif

File phosphorene_0.cif, 1.3 KB (added by kristen.browne@…, 3 years ago)

Added by email2trac

Line 
1# generated using pymatgen
2data_P
3_symmetry_space_group_name_H-M 'P 1'
4_cell_length_a 6.64322000
5_cell_length_b 9.14627000
6_cell_length_c 22.12066300
7_cell_angle_alpha 90.00000000
8_cell_angle_beta 90.00000000
9_cell_angle_gamma 90.00000000
10_symmetry_Int_Tables_number 1
11_chemical_formula_structural P
12_chemical_formula_sum P16
13_cell_volume 1344.06660975
14_cell_formula_units_Z 16
15loop_
16 _symmetry_equiv_pos_site_id
17 _symmetry_equiv_pos_as_xyz
18 1 'x, y, z'
19loop_
20 _atom_site_type_symbol
21 _atom_site_label
22 _atom_site_symmetry_multiplicity
23 _atom_site_fract_x
24 _atom_site_fract_y
25 _atom_site_fract_z
26 _atom_site_occupancy
27 P P1 1 0.250000 0.456759 0.451796 1
28 P P2 1 0.250000 0.956758 0.451796 1
29 P P3 1 0.750000 0.456759 0.451796 1
30 P P4 1 0.750000 0.956758 0.451796 1
31 P P5 1 0.000000 0.206759 0.548204 1
32 P P6 1 0.000000 0.706759 0.548204 1
33 P P7 1 0.500000 0.206759 0.548204 1
34 P P8 1 0.500000 0.706759 0.548204 1
35 P P9 1 0.250000 0.043241 0.548204 1
36 P P10 1 0.250000 0.543241 0.548204 1
37 P P11 1 0.750000 0.043241 0.548204 1
38 P P12 1 0.750000 0.543241 0.548204 1
39 P P13 1 0.000000 0.293241 0.451796 1
40 P P14 1 0.000000 0.793242 0.451796 1
41 P P15 1 0.500000 0.293241 0.451796 1
42 P P16 1 0.500000 0.793242 0.451796 1