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
|
---
title: FHI-aims geometry.in format
---
## Specification
Format used by FHI-aims program.
Atoms are specified by ``atom`` or ``atom_frac`` keyword followed by three real numbers and an character identifier.
Lattice parameters are given with the ``lattice_vector`` keyword followed by three real numbers.
## Example
Caffeine molecule in xyz format
```
atom 1.07320000000000 0.04890000000000 -0.07570000000000 C
atom 2.51370000000000 0.01260000000000 -0.07580000000000 N
atom 3.35200000000000 1.09590000000000 -0.07530000000000 C
atom 4.61900000000000 0.73030000000000 -0.07550000000000 N
atom 4.57910000000000 -0.63140000000000 -0.07530000000000 C
atom 3.30130000000000 -1.10260000000000 -0.07520000000000 C
atom 2.98070000000000 -2.48690000000000 -0.07380000000000 C
atom 1.82530000000000 -2.90040000000000 -0.07580000000000 O
atom 4.11440000000000 -3.30430000000000 -0.06940000000000 N
atom 5.45170000000000 -2.85620000000000 -0.07240000000000 C
atom 6.38930000000000 -3.65970000000000 -0.07230000000000 O
atom 5.66240000000000 -1.47680000000000 -0.07490000000000 N
atom 7.00950000000000 -0.93650000000000 -0.07520000000000 C
atom 3.92060000000000 -4.74090000000000 -0.06160000000000 C
atom 0.73400000000000 1.08790000000000 -0.07500000000000 H
atom 0.71240000000000 -0.45700000000000 0.82340000000000 H
atom 0.71240000000000 -0.45580000000000 -0.97550000000000 H
atom 2.99300000000000 2.11760000000000 -0.07480000000000 H
atom 7.76530000000000 -1.72630000000000 -0.07590000000000 H
atom 7.14860000000000 -0.32180000000000 0.81970000000000 H
atom 7.14800000000000 -0.32080000000000 -0.96950000000000 H
atom 2.86500000000000 -5.02320000000000 -0.05830000000000 H
atom 4.40230000000000 -5.15920000000000 0.82840000000000 H
atom 4.40020000000000 -5.16930000000000 -0.94780000000000 H
```
Carbondioxide in FHI-aims format:
```
atom 6.62447969041000 6.62412068645100 6.63464984519600 C
atom 9.39832080661700 6.63600723231600 9.41199064870100 C
atom 9.39627410479100 9.39525191972100 6.64954571641900 C
atom 6.63330355605800 9.40242623362300 9.41005306161900 C
atom 7.30170129847500 7.29939192380800 7.31169116419300 O
atom 5.94599026584500 5.94975031040400 5.95798102153000 O
atom 10.07176052646200 7.31493655623100 8.73491466703200 O
atom 8.72441947117100 5.95679178597600 10.08835581093400 O
atom 10.07139562176400 8.72199135754100 5.96845847998500 O
atom 8.72031652030300 10.06826009498800 7.33005771988500 O
atom 5.95443684368700 10.08070344665100 8.73771924611400 O
atom 7.31154031517700 8.72379750503500 10.08265551999000 O
lattice_vector 5.68032472285798 0.00000000000000 0.00000000000000
lattice_vector 0.00000000000000 5.68032472285798 0.00000000000000
lattice_vector 0.00000000000000 0.00000000000000 5.68032472285798
```
## Missing Features
The implementation of this format is (to our knowledge) feature-complete.
@Note Feel free to contribute support for missing features
or bring missing features to our attention by opening an issue.
|
