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## Format: bop

Name: Bond-Order Potential file

Extension: unspecified (Atomsk uses .bop)

Specification: N/A

Visualization programs: none

When reading files in the BOP format, Atomsk will store the state of each atom (free or fixed) as auxiliary properties (fixed atoms will be fixed along the X, Y and Z axes). Beware that this information is transferable to some file formats only (see the list of formats).

When writing to the BOP format Atomsk will use the following format:

`

##### example.bop

A
<H(1,1)> <H(1,2)> <H(1,3)>
<H(2,1)> <H(2,2)> <H(2,3)>
<H(3,1)> <H(3,2)> <H(3,3)>
LEN
1.0 1.0 1.0
LATPAR
1.000
ND
<Nfree>
D
<x1> <y1> <z1> <species1> 0.000
<x2> <y2> <z2> <species2> 0.000
...
<xND> <yND> <zND> <speciesND> 0.000
NINERT <Nfixed>
DINERT
<x1> <y1> <z1> <species1> 0.000
<x2> <y2> <z2> <species2> 0.000
...
<xNINERT> <yNINERT> <zNINERT> <speciesNINERT> 0.000

`

The scaling vectors (following the keyword LEN) will all be equal to 1, as is the lattice parameter (following LATPAR). Atoms that are frozen (as defined in the input file or with the option `-freeze`) in one or more directions will appear in the DINERT section.

#### Examples

- `atomsk my_system.cfg bop`

  This will read the file `my_system.cfg`, and convert it to `my_system.bop`.

- `atomsk unitcell.xsf -duplicate 20 20 1 -disloc 0.5*BOX 0.5*BOX screw z y 4.2 0.33 -select out box 10 10 -INF BOX-10 BOX-10 INF -fix all above -100 x my_system.bop`

  This will read the file `unitcell.xsf`, duplicate it to form a 20x20x1 supercell, then insert a screw dislocation in the middle of the box and along the Z direction, select atoms that are within 10 Å to the box edges, fix these atoms, and write the final configuration to `my_system.bop`.

- `atomsk relaxed.bop cfg`

  This will read the file `relaxed.bop`, and convert it to `relaxed.cfg` for visualization with Atomeye.

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