[ase-users] ASE database encoding of Atoms data

[Jens Jørgen Mortensen]

On 12/22/2017 02:44 PM, Kris Stephen Brown via ase-users wrote:
>
> Hi,
>
> I’m trying to integrate data from an ase-db (stored as a SQLite 
> database) with another SQlite database. I’m having difficulty 
> transforming the information stored in the numbers, positions, cell, 
> and initial_magmoms fields (of the ‘systems’ table), which seems 
> encoded in the following format:
>
> “00000000000000000000000000000000
>
> 00000000000024406cdba35703ea0940
>
> 00000000000000000000000000002440
>
> 6cdba35703ea19400000000000000000
>
> 00000000000024406cdba35703eaf93f
>
> 0f8d494d397106400000000000002440…” (etc.)
>
> What transformation can I apply to transform this into a string of 
> numbers/positions/etc.?
>

That stuff is the raw binary data (little endian).  You can use 
numpy.frombuffer() or the ase.db.sqlite.deblob() function in ASE.

Jens Jørgen

> Many thanks
>
> Kris
>
>
>
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