| Property | Value |
|---|---|
| File extension | .gen |
| Coordinate units | Ångström (Cartesian) or fractional |
| Supports periodicity | Yes (0D, 3D, helical) |
| Supports bonds | No |
| Format hint | gen |
Note
The general (gen) format is the standard geometry input format for DFTB+. It is based on the xyz format.
Line 1: Number of atoms and geometry type
| Type | Code | Description | Coordinates |
|---|---|---|---|
| Cluster | C |
Non-periodic molecule | Ångström |
| Supercell | S |
3D periodic with Cartesian | Ångström |
| Fractional | F |
3D periodic with fractional | Lattice fractions |
| Helical | H |
Helical symmetry | Ångström |
Line 2: Element symbols (space-separated), indexed starting from 1
Atom lines: index element_index x y z
- First integer is currently ignored
- Second integer references element symbol in line 2
Periodic systems (S, F, H): Additional lines after atoms: - Origin (3 reals) - Three lattice vectors (3 lines × 3 reals)
Lines starting with # are comments.
Caffeine molecule:
24 C
C N O H
1 1 1.07317000000000E+00 4.88500000000000E-02 -7.57300000000000E-02
2 2 2.51365000000000E+00 1.25600000000000E-02 -7.58000000000000E-02
3 1 3.35199000000000E+00 1.09592000000000E+00 -7.53300000000000E-02
4 2 4.61898000000000E+00 7.30280000000000E-01 -7.54900000000000E-02
5 1 4.57907000000000E+00 -6.31440000000000E-01 -7.53100000000000E-02
6 1 3.30131000000000E+00 -1.10256000000000E+00 -7.52400000000000E-02
7 1 2.98068000000000E+00 -2.48687000000000E+00 -7.37700000000000E-02
8 3 1.82530000000000E+00 -2.90038000000000E+00 -7.57700000000000E-02
9 2 4.11440000000000E+00 -3.30433000000000E+00 -6.93600000000000E-02
10 1 5.45174000000000E+00 -2.85618000000000E+00 -7.23500000000000E-02
11 3 6.38934000000000E+00 -3.65965000000000E+00 -7.23200000000000E-02
12 2 5.66240000000000E+00 -1.47682000000000E+00 -7.48700000000000E-02
13 1 7.00947000000000E+00 -9.36480000000000E-01 -7.52400000000000E-02
14 1 3.92063000000000E+00 -4.74093000000000E+00 -6.15800000000000E-02
15 4 7.33980000000000E-01 1.08786000000000E+00 -7.50300000000000E-02
16 4 7.12390000000000E-01 -4.56980000000000E-01 8.23350000000000E-01
17 4 7.12400000000000E-01 -4.55800000000000E-01 -9.75490000000000E-01
18 4 2.99301000000000E+00 2.11762000000000E+00 -7.47800000000000E-02
19 4 7.76531000000000E+00 -1.72634000000000E+00 -7.59100000000000E-02
20 4 7.14864000000000E+00 -3.21820000000000E-01 8.19690000000000E-01
21 4 7.14802000000000E+00 -3.20760000000000E-01 -9.69530000000000E-01
22 4 2.86501000000000E+00 -5.02316000000000E+00 -5.83300000000000E-02
23 4 4.40233000000000E+00 -5.15920000000000E+00 8.28370000000000E-01
24 4 4.40017000000000E+00 -5.16929000000000E+00 -9.47800000000000E-01
Ammonia molecular crystal:
16 S
H N
1 1 2.19855889440000E+00 1.76390058240000E+00 8.80145481600000E-01
2 1 1.76390058240000E+00 8.80145481600000E-01 2.19855889440000E+00
3 1 8.80145481600000E-01 2.19855889440000E+00 1.76390058240000E+00
4 1 4.84115108400000E+00 1.61941554720000E+00 4.93981400880000E+00
5 1 4.35630903840000E+00 2.49981169680000E+00 3.63248012160000E+00
6 1 3.51957925440000E+00 1.15357413600000E+00 4.08403345680000E+00
7 1 4.08403345680000E+00 3.51957925440000E+00 1.15357413600000E+00
8 1 4.93981400880000E+00 4.84115108400000E+00 1.61941554720000E+00
9 1 3.63248012160000E+00 4.35630903840000E+00 2.49981169680000E+00
10 1 2.49981169680000E+00 3.63248012160000E+00 4.35630903840000E+00
11 1 1.15357413600000E+00 4.08403345680000E+00 3.51957925440000E+00
12 1 1.61941554720000E+00 4.93981400880000E+00 4.84115108400000E+00
13 2 1.37461317840000E+00 1.37461317840000E+00 1.37461317840000E+00
14 2 3.99815460000000E+00 1.99105592400000E+00 4.46364507600000E+00
15 2 4.46364507600000E+00 3.99815460000000E+00 1.99105592400000E+00
16 2 1.99105592400000E+00 4.46364507600000E+00 3.99815460000000E+00
0.00000000000000 0.00000000000000 0.00000000000000
5.01336000000000 0.00000000000000 0.00000000000000
0.00000000000000 5.01336000000000 0.00000000000000
0.00000000000000 0.00000000000000 5.01336000000000
The implementation of this format is (to our knowledge) feature-complete.
Note
Feel free to bring missing features to our attention by opening an issue.