Crystal structures of apatite-like compounds obtained by DFT calculationsdoi:10.48788/DVUA/5WRRGGDataverseUA2024-12-051Ihor Sukhenko, 2024, "Crystal structures of apatite-like compounds obtained by DFT calculations", https://doi.org/10.48788/DVUA/5WRRGG, DataverseUA, V1Crystal structures of apatite-like compounds obtained by DFT calculationsDFT calculationsdoi:10.48788/DVUA/5WRRGGIhor SukhenkoKyiv Academic UniversitySPM&RS CentreG. V. Kurdyumov Institute for Metal Physics2024-12-03Kyiv, UAQuantum ESPRESSOGrant No. 2023.03/0242 (0124U003949)DataverseUAKyiv Academic UniversitySvitlana Smolyak2024-12-03Svitlana Smolyak2024-12-03PhysicsCrystal structureApatite-like compoundsDFTСalculations of the crystal structures of apatite-like compounds with isomorphic substitution were performed.2024-09-012024-12-032024-09-012024-09-01Crystal structureThe 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)].Pb10AsO46F2.cifCalculations of the crystal structurechemical/x-cifPb10AsO46F2.txttext file contains data on the parameters of the calculations for Pb10AsO46F2text/plainPb10PO46O.cifCalculations of the crystal structurechemical/x-cifPb10PO46O.txttext file contains data on the parameters of the calculations for Pb10PO46Otext/plainPb10VO46Br2.cifCalculations of the crystal structurechemical/x-cifPb10VO46Br2.txttext file contains data on the parameters of the calculations for Pb10VO46Br2text/plainPb10VO46F2.cifCalculations of the crystal structurechemical/x-cifPb10VO46F2.txttext file contains data on the parameters of the calculations for Pb10VO46F2text/plainPb10VO46O.cifCalculations of the crystal structurechemical/x-cifPb10VO46O.txttext file contains data on the parameters of the calculations for Pb10VO46Otext/plainPb9CuAsO46Br2-trigonal.cif chemical/x-cifPb9CuAsO46Br2-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuAsO46Br2text/plainPb9CuAsO46F2-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuAsO46F2-triclinic.txtText file contains data on the parameters of the calculations for Pb9CuAsO46F2text/plainPb9CuAsO46F2-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuAsO46F2-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuAsO46F2text/plainPb9CuAsO46O-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuAsO46O-triclinic.txttext file contains data on the parameters of the calculations for Pb9CuAsO46Otext/plainPb9CuAsO46O-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuAsO46O-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuAsO46Otext/plainPb9CuPO46Br2-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuPO46Br2-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuPO46Br2text/plainPb9CuPO46F2-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuPO46F2-triclinic.txtText file contains data on the parameters of the calculations for Pb9CuPO46F2text/plainPb9CuPO46F2-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuPO46F2-trigonal.txtText file contains data on the parameters of the calculations for Pb9CuPO46F2text/plainPb9CuPO46O-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuPO46O-triclinic.txttext file contains data on the parameters of the calculations for Pb9CuPO46Otext/plainPb9CuPO46O-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuPO46O-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuPO46Otext/plainPb9CuVO46Br2-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuVO46Br2-trigonal.txt text file contains data on the parameters of the calculations for Pb9CuVO46Br2text/plainPb9CuVO46O-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuVO46O-triclinic.txttext file contains data on the parameters of the calculations for Pb9CuVO46Otext/plainPb9CuVO46O-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuVO46O-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuVO46Otext/plainPb9CuVO4F2-triclinic.cifCalculations of the crystal structurechemical/x-cifPb9CuVO4F2-triclinic.txttext file contains data on the parameters of the calculations for Pb9CuVO4F2text/plainPb9CuVO4F2-trigonal.cifCalculations of the crystal structurechemical/x-cifPb9CuVO4F2-trigonal.txttext file contains data on the parameters of the calculations for Pb9CuVO4F2text/plainReadMe-Lead-Apatite-DFT.txtText file containing information related to the directory contenttext/plain