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Research data for article: Theoretical prediction of novel Li–Ag(II)–F quantum magnets using evolutionary algorithms

Version 1.0

Kuder, Katarzyna, 2026, "Research data for article: Theoretical prediction of novel Li–Ag(II)–F quantum magnets using evolutionary algorithms", https://doi.org/10.58132/KUS0K0, Dane Badawcze UW, V1

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Description

Key computational data and parameters of the computations are given in the supplementary information (ESI) to paper.

ESI file is included to this repository and contains:

* computational methodology;

* convergence of the total energy as a function of the plane-wave cutoff energy;

* energy convergence with respect to k-point sampling;

* dependence of the magnetic exchange constant (J) on the Hubbard (U) parameter;

* magnetic configurations for investigated systems with the superexchange consatnt calculations;

* electronic band structure, pDOS (plots) and calculated direct and indirect band gap for all systems;

* phonon dispersion curves;

* gamma-point phonons;

Additional data availible in this repository are:

* Output data for key findings 

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

* Cif files for optimised structures;

(2026-03-19)
Subject
Chemistry
Keyword

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

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

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readme.txt
Plain Text - 3.2 KB - Apr 2, 2026 - 0 Downloads
MD5: 7c6d0a6bffeb7142902f6770183c7ab5
License: CC BY - Creative Commons Attribution 4.0
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DOSCAR_Li2AgF4_1
Plain Text - 45.4 MB - Apr 2, 2026 - 0 Downloads
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DOSCAR_Li2AgF4_2
Plain Text - 11.8 MB - Apr 2, 2026 - 0 Downloads
MD5: 63a32f81ad677e22ec00b914ea37310b
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DOSCAR_Li2AgF4_3
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DOSCAR_LiAgF3_1
Plain Text - 16.6 MB - Apr 2, 2026 - 0 Downloads
MD5: abd405c640eadb8ed7080cad0f49a85d
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DOSCAR_LiAgF3_2
Plain Text - 16.6 MB - Apr 2, 2026 - 0 Downloads
MD5: a11358daf3ff0e4f44ca3650fe0d016b
License: CC BY - Creative Commons Attribution 4.0
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FORCE_SETS_Li2AgF4_2
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MD5: 50714f56c785a2c2bed7da270667c142
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FORCE_SETS_Li2AgF4_3
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MD5: da1f5774c87adafae2bdccb18b97cfe9
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FORCE_SETS_LiAgF3_1
Plain Text - 231.8 KB - Apr 2, 2026 - 0 Downloads
MD5: 19dd9cdeaa4309614ca510ff58b81ac9
License: CC BY - Creative Commons Attribution 4.0
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FORCE_SETS_LiAgF3_2
Plain Text - 463.7 KB - Apr 2, 2026 - 0 Downloads
MD5: 4f934fac3987bff4d0a85c7a31bb2ba9
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