Please enable JavaScript in your browser. It is required to use most of the features of Dataverse.

Centrum Nowych Technologii

(Centre of New Technologies)

Select dataverse

Add dataset

Metrics

0 Downloads

Share Dataset

Share this dataset on your favorite social media networks.

Results of theoretical calculations for AgBeF4 phases

Version 1.0

Kuder, Katarzyna, 2026, "Results of theoretical calculations for AgBeF4 phases", https://doi.org/10.58132/TH2IY7, Dane Badawcze UW, V1

Learn about Data Citation Standards.

Description

Screening was performed using XtalOpt to explore the Ag(II)-Be-F energy landscape. Initial random structures were generated for cells with 2, 4, 6, and 8 formula units per search, totaling 650 structures (including 100 seeds) per search.

Calculations were conducted via VASP using the PAW method and the PBEsol functional. The plane-wave cutoff was 600 eV with an SCF convergence threshold of 10^-7 eV.

The DFT+U method was applied (U=5eV and J=1eV) to correctly describe the localized 4d⁹ electrons across ferromagnetic and antiferromagnetic configurations.

Structures were symmetrized using FINDSYM. The five lowest-energy polymorphs were chosen for final analysis of their band gaps, DOS, band structures, and phonon curves.

Data availible in this repository are:

* Output data for key findings

-(OUTCAR files +DOS and pDOS files and FORCE-SET files for phonon dispersion);

* Cif files for optimised structures;

For further details, please consult the readme.txt file

Subject

Chemistry

Keyword

superconductivity, density functional theory, new materials, altermagnetism, superexchange constant

License

CC BY - Creative Commons Attribution 4.0

Find

1 to 10 of 36 Files

Select all 36 files in this dataset.

			Download
		readme.txt Plain Text - 2.7 KB - Jul 13, 2026 - 0 Downloads MD5: 08748b41497723ce69a3d8a4df8510d5 License: CC BY - Creative Commons Attribution 4.0	Preview Download
		Ag_dos_AgBeF4_1.dat Fixed Field Text Data - 1.7 MB - Jul 13, 2026 - 0 Downloads MD5: 198f65211ec6ba9c2c2089d670546616 License: CC BY - Creative Commons Attribution 4.0	Download
		Ag_dos_AgBeF4_2.dat Fixed Field Text Data - 1.7 MB - Jul 13, 2026 - 0 Downloads MD5: 32ed411ff254e28c657d09089868ff8a License: CC BY - Creative Commons Attribution 4.0	Download
		Ag_dos_AgBeF4_3.dat Fixed Field Text Data - 1.7 MB - Jul 13, 2026 - 0 Downloads MD5: eb1489104b3c0a8e8042fb2573ff9f0f License: CC BY - Creative Commons Attribution 4.0	Download
		Ag_dos_AgBeF4_4.dat Fixed Field Text Data - 1.7 MB - Jul 13, 2026 - 0 Downloads MD5: 939030667a8d4db1b22a68dc2e1d516e License: CC BY - Creative Commons Attribution 4.0	Download
		Ag_dos_AgBeF4_5.dat Fixed Field Text Data - 1.7 MB - Jul 13, 2026 - 0 Downloads MD5: 60a28e2f5ea2d77286576cee3904308e License: CC BY - Creative Commons Attribution 4.0	Download
		AgBeF4_1 Plain Text - 1.4 KB - Jul 13, 2026 - 0 Downloads MD5: b032aba93650bac5809c3b647706d09b License: CC BY - Creative Commons Attribution 4.0	Preview Download
		AgBeF4_2 Plain Text - 1.4 KB - Jul 13, 2026 - 0 Downloads MD5: d7f7db24015feccf9bc9b553231c2242 License: CC BY - Creative Commons Attribution 4.0	Preview Download
		AgBeF4_3 Plain Text - 1.4 KB - Jul 13, 2026 - 0 Downloads MD5: a6e32b217e2705c329467db4c5e65cd1 License: CC BY - Creative Commons Attribution 4.0	Preview Download
		AgBeF4_4 Plain Text - 1.4 KB - Jul 13, 2026 - 0 Downloads MD5: 3a138809d6de7faa2bf898b8b848724f License: CC BY - Creative Commons Attribution 4.0	Preview Download

Select File(s)

Please select a file or files to be deleted.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Select File(s)

Please select a file or files to be edited.

Select File(s)

Please select a file or files to be edited.

Select File(s)

Please select a file or files to be edited.

Edit license

License

For selected file(s) set a license to

Select File(s)

Please select a file or files to be downloaded.

Select File(s)

Please select a file or files for access request.

Select File(s)

Please select restricted file(s) to be unrestricted.

Request Access

You need to Log In/Sign Up to request access to this file.

Continue

Dataset Terms

Please confirm and/or complete the information needed below in order to continue.

Asterisks indicate required fields

Request Access

Access to file(s) subject to additional consent under following conditions:

Package File Download

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Click Continue to download the files you have access to download.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Embargo

Are you sure you want to lift the embargo?

Once you lift the embargo, you will not be able to set it again.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Dataset Anonymized Private URL

Use a Anonymized Private URL to allow those without Dataverse accounts to access your dataset. For more information about the Private URL feature, please refer to the User Guide.

Private URL has not been created.

"WARNING. This dataset has at least one published version. Those who have access to the Anonymized Private URL for this dataset may be able to use its accessible metadata to look up the full, not anonymized version of this dataset.

Dataset Anonymized Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your dataset.

Dataset Private URL

Use a Private URL to allow those without Dataverse accounts to access your dataset. For more information about the Private URL feature, please refer to the User Guide.

Private URL has not been created.

Dataset Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your dataset.

Submit for Review

You will not be able to make changes to this dataset while it is in review.

Additional information for the dataset reviewer:

Submit

Publish Dataset

This dataset cannot be published until Centrum Nowych Technologii is published. Would you like to publish both right now?

Once you publish this dataset it must remain published.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Minor Release (1.1)

Major Release (2.0)

Publish Dataset

This dataset cannot be published until Centrum Nowych Technologii is published by its administrator.

Publish Dataset

This dataset cannot be published until Centrum Nowych Technologii and Dane Badawcze UW are published.

Return for modification

Additional information

Return e-mail address

Send a copy of this message to the return e-mail address.

Contact the Repository's Support