This readme.txt file was generated on 2022-09-23 by Hwanhui Yun
Recommended citation for the data: Yun, Hwanhui; Gautreau, Dominique; Mkhoyan, K. Andre; Birol, Turan. (2022). Strain effect on the ground-state crystal structure of Sr2SnO4 Ruddlesden-Popper oxides. Retrieved from the Data Repository for the University of Minnesota. https://conservancy.umn.edu/handle/11299/241504.

-------------------
GENERAL INFORMATION
-------------------

1. Title of Dataset: Strain effect on the ground-state crystal structure of Sr2SnO4 Ruddlesden-Popper oxides

2. Author Information

	Author Contact:  Hwanhui Yun (yunxx133@umn.edu)

	Name:  Hwanhui Yun
	Institution:
	Email: yunxx133@umn.edu
	ORCID:


	Name:  Dominique Gautreau
	Institution:
	Email:
	ORCID:


	Name:  K. Andre Mkhoyan
	Institution:
	Email:
	ORCID:


	Name:  Turan Birol
	Institution:
	Email:
	ORCID:


3. Date published or finalized for release: 2022-09-08


4. Date of data collection (single date, range, approximate date): 2021-07-01 to 2022-05-31


5. Geographic location of data collection (where was data collected?): 


6. Information about funding sources that supported the collection of the data:


7. Overview of the data (abstract):
Simulation data for a manuscript 'Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides'. 
Key data including structures and input files for structural relaxation and phonon calculation of various phases in Sr2SnO4 are included.




--------------------------
SHARING/ACCESS INFORMATION
--------------------------

1. Licenses/restrictions placed on the data: CC0 1.0 Universal (http://creativecommons.org/publicdomain/zero/1.0/)

2. Links to publications that cite or use the data:
https://doi.org/10.48550/arXiv.2208.07481
Phys. Rev. Mater. 6, https://doi.org/10.1103/PhysRevMaterials.6.104608


3. Was data derived from another source?
	If yes, list source(s):

4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use




---------------------
DATA & FILE OVERVIEW
---------------------

File List

	Filename: 1_structures.zip 
	Short description: Structure files of Sr2SnO4. Sr2SnO4 with four different phases (Cmca, I4mmm, P42ncm, Pbca) in '.cif' format.
	Each phase was relaxed under in-plane biaxial strain of -3%, 0%, +3%. (the structure files are in folders: strain_0 (0%), strain_m3 (-3 %), strain_p3 (+3 %))
	The structures (.cif format) can be visualized using the VESTA program (https://jp-minerals.org/vesta/en/).
	

	Filename: 2_input_relaxation.zip 
	Short description: This directory includes input files for structure relaxation of Sr2SnO4 in vasp format.
	VASP program information: https://www.vasp.at/info/post/new-release-vasp-544/
	VASP input files (INCAR, KPOINTS, POSCAR) for structure relaxation simulation are included exemplifying I4mmm phase calculation. 
	INCAR contains simulation parameters, KPOINTS contains reciprocal parameter information, and POSCAR is an initial structure file for relaxation.
	
	Filename: 3_input_phonon.zip 
	Short description: VASP and Phonopy input files for phonon calculation
	Folder 'X_point' includes VASP input files for phonon calculation using frozen phonon approach. Three input files (INCAR, KPOINTS, POSCAR).
	Folder 'Phonon_dispersion_2x2x2' includes phonon diagram calculation using Phonopy (https://phonopy.github.io/phonopy/) interface with VASP. 
	Structure files (POSCAR and SPOSCAR) were generated using Phonopy and BORN file was made manually. The structure files and the other input files (INCAR, KPOINTS, BORN) were used for the phonon calculations. 

	Filename: Thumbnail.tif 
	Short description: Thumbnail



2. Relationship between files:
	Intial structure of Sr2SnO4 with different phases were generated using bilbao crystallographic server (https://www.cryst.ehu.es/), and they were relaxed using VASP (2_input_relaxation.zi), resulting in the stable structures (1_structures.zip).
	Phonon calculation of I4mmm structure was performed using input files in 3_input_phonon.zip.