CCPNC database

Welcome to the CCP-NC Magres Database

The Magres database is a repository of first-principle computational results for solid-state NMR Crystallography, stored in the Magres (.magres) format. This resource provides a central platform for researchers to share, explore, and utilise data associated with calculations of NMR parameters in solid-state structures.

What is the Magres Format?

The Magres format is a text-based file format developed within CCP-NC to archive the results of ab initio calculations of NMR parameters. It serves as a comprehensive, self-sufficient, archival format, ensuring that all relevant computational details are preserved for future reference. Supported by major computational codes such as CASTEP and Quantum ESPRESSO, the Magres format enables seamless data sharing and processing within the NMR Crystallography community.

Who Can Contribute?

Contributions to the database are encouraged from:

NMR spectroscopists,
Crystallographers,
Materials scientists,
Computational modelers.

Deposits require an ORCID ID and must be in the Magres format.

Supported Tools and Software

CASTEP and Quantum ESPRESSO for generating magres files
MagresView and Soprano for visualising and processing magres data

For more information and help on how to use the website, visit our FAQs page.

Search type
Publication doi
Species
Min. MS value		Max. MS value
Species
Min. EFG V_zz value		Max. EFG V_zz value
Search pattern
Search pattern
Unit cell formula
Include systems with additional elements
Molecular formula
MRD Reference
External reference
License
NOT AND

Search Records

Single file
Archive

You can use this form to upload a .zip, .tar or .tar.gz archive containing multiple .magres files in one go. The files will be added as separate entries to the database and is intended for use when adding a group of multiple different structures in a single upload. This feature is not for adding multiple versions of the same structure. The files need to be either at the top level of the archive or inside a single folder.

The data in the form below will be used as the default for all the given structures. However, if you want to have custom values for some or all files in your archive, you should download this CSV file and fill in its various fields for the structures you care about, then put it in the archive at the same level as the .magres files. For more details about how to use the CSV file, refer to the FAQ page.

Fields marked with ^* are obligatory.

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By uploading your files you consent to them being released under your chosen license. The available options are:

PDDL: Public Domain Dedication and License v1.0.
ODC-By: Open Data Commons Attribution License v1.0.
CC-By: Creative Commons Attribution v4.0.

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MRD number: {{record.immutable_id}} Uploader: {{record.user_name? record.user_name : "N/A"}} ORCID: {{record.orcid.path}}