10.48788/DVUA/5WRRGGIhor SukhenkoIhorSukhenko0009-0008-7894-4139SPM&RS CentreDataverseUA2024PhysicsCrystal structureApatite-like compoundsDFTSvitlana SmolyakSvitlanaSmolyakSPM&RS CentreG. V. Kurdyumov Institute for Metal PhysicsNational Academy of Sciences of UkraineKyiv Academic UniversitySPM&RS CentreKyiv Academic UniversityThe Ministry of Education and Science of Ukraine2024-12-032024-12-032024-12-032024-12-052024-09-01/2024-09-01Crystal structure396465238586503935652393065138586503943650393865039386493866649386664839346493931649393164838596483859647393664938596483859647393064939306487487chemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plainchemical/x-ciftext/plaintext/plain1.0CC0 1.0Сalculations of the crystal structures of apatite-like compounds with isomorphic substitution were performed.Quantum ESPRESSO, webThe calculations were performed using the Quantum ESPRESSO package [P.Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020)] using the Meta-GGA r2SCAN functional [J. W. Furness et al., J. Phys. Chem. Lett. 11(19):8208–8215 (2020)] together with the application of norm-preserving pseudopotentials [D. R. Hamann. Phys. Rev. B, 88(8) (2013)].Kyiv, UANational Research Foundation of UkraineGrant No. 2023.03/0242 (0124U003949)