forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Li4Fe3Mn1(PO4)4.cif
60 lines (53 loc) · 2.79 KB
/
Li4Fe3Mn1(PO4)4.cif
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
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_pd_phase_name ''
_cell_length_a 10.41037
_cell_length_b 6.06577
_cell_length_c 4.74480
_cell_angle_alpha 90.00362
_cell_angle_beta 89.99981
_cell_angle_gamma 89.49821
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Fe-1 1.0 0.21884 0.74656 0.47493 Biso 1.000 Fe
Fe-2 1.0 0.28116 0.25346 0.97492 Biso 1.000 Fe
Fe-3 1.0 0.71884 0.74654 0.02503 Biso 1.000 Fe
Mn-4 1.0 0.78116 0.25347 0.52507 Biso 1.000 Mn
Li-5 1.0 -0.00001 0.00001 -0.00001 Biso 1.000 Li
Li-6 1.0 0.00001 0.50000 0.00001 Biso 1.000 Li
Li-7 1.0 0.50000 0.00001 0.50001 Biso 1.000 Li
Li-8 1.0 0.50000 0.50000 0.49998 Biso 1.000 Li
O-9 1.0 0.04317 0.74888 0.70844 Biso 1.000 O
O-10 1.0 0.09622 0.24957 0.74149 Biso 1.000 O
O-11 1.0 0.16580 0.04406 0.28654 Biso 1.000 O
O-12 1.0 0.16562 0.45140 0.28373 Biso 1.000 O
O-13 1.0 0.33438 0.54860 0.78371 Biso 1.000 O
O-14 1.0 0.33419 0.95594 0.78655 Biso 1.000 O
O-15 1.0 0.40378 0.75045 0.24148 Biso 1.000 O
O-16 1.0 0.45682 0.25110 0.20843 Biso 1.000 O
O-17 1.0 0.54316 0.74890 0.79155 Biso 1.000 O
O-18 1.0 0.59622 0.24954 0.75851 Biso 1.000 O
O-19 1.0 0.66577 0.04398 0.21342 Biso 1.000 O
O-20 1.0 0.66564 0.45133 0.21633 Biso 1.000 O
O-21 1.0 0.83436 0.54867 0.71634 Biso 1.000 O
O-22 1.0 0.83423 0.95601 0.71342 Biso 1.000 O
O-23 1.0 0.90378 0.75042 0.25851 Biso 1.000 O
O-24 1.0 0.95684 0.25111 0.29158 Biso 1.000 O
P-25 1.0 0.09444 0.24831 0.41795 Biso 1.000 P
P-26 1.0 0.40556 0.75170 0.91793 Biso 1.000 P
P-27 1.0 0.59443 0.24826 0.08206 Biso 1.000 P
P-28 1.0 0.90557 0.75172 0.58207 Biso 1.000 P