Crystal structures of apatite-like compounds obtained by DFT calculations (doi:10.48788/DVUA/5WRRGG)

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Document Description

Citation

Title:

Crystal structures of apatite-like compounds obtained by DFT calculations

Identification Number:

doi:10.48788/DVUA/5WRRGG

Distributor:

DataverseUA

Date of Distribution:

2024-12-05

Version:

1

Bibliographic Citation:

Ihor Sukhenko, 2024, "Crystal structures of apatite-like compounds obtained by DFT calculations", https://doi.org/10.48788/DVUA/5WRRGG, DataverseUA, V1

Study Description

Citation

Title:

Crystal structures of apatite-like compounds obtained by DFT calculations

Subtitle:

DFT calculations

Identification Number:

doi:10.48788/DVUA/5WRRGG

Authoring Entity:

Ihor Sukhenko (SPM&RS Centre)

Other identifications and acknowledgements:

Kyiv Academic University

Other identifications and acknowledgements:

SPM&RS Centre

Producer:

G. V. Kurdyumov Institute for Metal Physics

Date of Production:

2024-12-03

Software used in Production:

Quantum ESPRESSO

Grant Number:

Grant No. 2023.03/0242 (0124U003949)

Distributor:

DataverseUA

Distributor:

Kyiv Academic University

Access Authority:

Svitlana Smolyak

Depositor:

Svitlana Smolyak

Date of Deposit:

2024-12-03

Date of Distribution:

2024-12-03

Holdings Information:

https://doi.org/10.48788/DVUA/5WRRGG

Study Scope

Keywords:

Physics, Crystal structure, Apatite-like compounds, DFT

Abstract:

Сalculations of the crystal structures of apatite-like compounds with isomorphic substitution were performed.

Time Period:

2024-09-01-2024-12-03

Date of Collection:

2024-09-01-2024-09-01

Kind of Data:

Crystal structure

Notes:

The 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)].

Methodology and Processing

Sources Statement

Data Access

Other Study Description Materials

Other Study-Related Materials

Label:

Pb10AsO46F2.cif

Text:

Calculations of the crystal structure

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chemical/x-cif

Other Study-Related Materials

Label:

Pb10AsO46F2.txt

Text:

text file contains data on the parameters of the calculations for Pb10AsO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb10PO46O.cif

Text:

Calculations of the crystal structure

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chemical/x-cif

Other Study-Related Materials

Label:

Pb10PO46O.txt

Text:

text file contains data on the parameters of the calculations for Pb10PO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb10VO46Br2.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb10VO46Br2.txt

Text:

text file contains data on the parameters of the calculations for Pb10VO46Br2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb10VO46F2.cif

Text:

Calculations of the crystal structure

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chemical/x-cif

Other Study-Related Materials

Label:

Pb10VO46F2.txt

Text:

text file contains data on the parameters of the calculations for Pb10VO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb10VO46O.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb10VO46O.txt

Text:

text file contains data on the parameters of the calculations for Pb10VO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuAsO46Br2-trigonal.cif

Text:

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuAsO46Br2-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuAsO46Br2

Notes:

text/plain

Other Study-Related Materials

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Pb9CuAsO46F2-triclinic.cif

Text:

Calculations of the crystal structure

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chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuAsO46F2-triclinic.txt

Text:

Text file contains data on the parameters of the calculations for Pb9CuAsO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuAsO46F2-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuAsO46F2-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuAsO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuAsO46O-triclinic.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuAsO46O-triclinic.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuAsO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuAsO46O-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuAsO46O-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuAsO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuPO46Br2-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuPO46Br2-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuPO46Br2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuPO46F2-triclinic.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuPO46F2-triclinic.txt

Text:

Text file contains data on the parameters of the calculations for Pb9CuPO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuPO46F2-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuPO46F2-trigonal.txt

Text:

Text file contains data on the parameters of the calculations for Pb9CuPO46F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuPO46O-triclinic.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuPO46O-triclinic.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuPO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuPO46O-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuPO46O-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuPO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuVO46Br2-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuVO46Br2-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuVO46Br2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuVO46O-triclinic.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuVO46O-triclinic.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuVO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuVO46O-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuVO46O-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuVO46O

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuVO4F2-triclinic.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuVO4F2-triclinic.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuVO4F2

Notes:

text/plain

Other Study-Related Materials

Label:

Pb9CuVO4F2-trigonal.cif

Text:

Calculations of the crystal structure

Notes:

chemical/x-cif

Other Study-Related Materials

Label:

Pb9CuVO4F2-trigonal.txt

Text:

text file contains data on the parameters of the calculations for Pb9CuVO4F2

Notes:

text/plain

Other Study-Related Materials

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ReadMe-Lead-Apatite-DFT.txt

Text:

Text file containing information related to the directory content

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text/plain