ODFex/default.cif at main · fgjorup/ODFex · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
#default cif for ODFex. Simple alpha-iron (BCC)
_cell_length_a 2.866
_cell_length_b 2.866
_cell_length_c 2.866
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 23.55
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'I m -3 m'
_symmetry_Int_Tables_number 229
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z+1/2, y+1/2, -x+1/2'
50 'y+1/2, x+1/2, -z+1/2'
51 'x+1/2, z+1/2, -y+1/2'
52 'z+1/2, x+1/2, -y+1/2'
53 'y+1/2, z+1/2, -x+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'z+1/2, -y+1/2, x+1/2'
56 'y+1/2, -x+1/2, z+1/2'
57 'x+1/2, -z+1/2, y+1/2'
58 'z+1/2, -x+1/2, y+1/2'
59 'y+1/2, -z+1/2, x+1/2'
60 'x+1/2, -y+1/2, z+1/2'
61 '-z+1/2, y+1/2, x+1/2'
62 '-y+1/2, x+1/2, z+1/2'
63 '-x+1/2, z+1/2, y+1/2'
64 '-z+1/2, x+1/2, y+1/2'
65 '-y+1/2, z+1/2, x+1/2'
66 '-x+1/2, y+1/2, z+1/2'
67 '-z+1/2, -y+1/2, -x+1/2'
68 '-y+1/2, -x+1/2, -z+1/2'
69 '-x+1/2, -z+1/2, -y+1/2'
70 '-z+1/2, -x+1/2, -y+1/2'
71 '-y+1/2, -z+1/2, -x+1/2'
72 '-x+1/2, -y+1/2, -z+1/2'
73 '-z+1/2, -y+1/2, x+1/2'
74 '-y+1/2, -x+1/2, z+1/2'
75 '-x+1/2, -z+1/2, y+1/2'
76 '-z+1/2, -x+1/2, y+1/2'
77 '-y+1/2, -z+1/2, x+1/2'
78 '-x+1/2, -y+1/2, z+1/2'
79 '-z+1/2, y+1/2, -x+1/2'
80 '-y+1/2, x+1/2, -z+1/2'
81 '-x+1/2, z+1/2, -y+1/2'
82 '-z+1/2, x+1/2, -y+1/2'
83 '-y+1/2, z+1/2, -x+1/2'
84 '-x+1/2, y+1/2, -z+1/2'
85 'z+1/2, -y+1/2, -x+1/2'
86 'y+1/2, -x+1/2, -z+1/2'
87 'x+1/2, -z+1/2, -y+1/2'
88 'z+1/2, -x+1/2, -y+1/2'
89 'y+1/2, -z+1/2, -x+1/2'
90 'x+1/2, -y+1/2, -z+1/2'
91 'z+1/2, y+1/2, x+1/2'
92 'y+1/2, x+1/2, z+1/2'
93 'x+1/2, z+1/2, y+1/2'
94 'z+1/2, x+1/2, y+1/2'
95 'y+1/2, z+1/2, x+1/2'
96 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe0+ 2 a 0 0 0 1