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  • #1222
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Issue created Dec 12, 2022 by Markus Scheidgen@mscheidgOwner

Factional coordinates in QA results in wrong structure in NOMAD

Description from https://matsci.org/t/handling-fractional-coordinates-from-quantum-espresso/45834:

Using fractional coordinates in Quantum Espresso via the “ATOMIC_POSITIONS (Crystal)” tag results in wrong structure display once uploaded to NOMAD. It looks like the parser cannot handle fractional coordinates from QE. If I use the “ATOMIC_POSITIONS (Angstrom)” tag, then the structure is correctly displayed. Has anyone observed this behaviour?

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