This readme.txt file was generated on 20210613 by Shutong Li


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GENERAL INFORMATION
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1. Title of Dataset 
Data for 'Free carrier induced ferroelectricity in layered perovskites'

2. Author Information


  Principal Investigator Contact Information
        Name: Turan Birol
           Institution: University of Minnesota
           Address: 421 Washington Ave SE, Minneapolis, MN, 55455
           Email: tbirol@umn.edu
	   ORCID: 0000-0001-5174-3320

  Associate or Co-investigator Contact Information
        Name: Shutong Li
           Institution: University of Minnesota
           Address: 421 Washington Ave SE, Minneapolis, MN, 55455
           Email: li000269@umn.edu
	   ORCID: 0000-0003-4013-8357

3. Date of data collection (single date, range, approximate date) 
20190901-20210501

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

5. Information about funding sources that supported the collection of the data:
This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401.



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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data:
CC0 1.0 Universal

2. Links to publications that cite or use the data:
https://arxiv.org/abs/2105.08905

3. Links to other publicly accessible locations of the data:
N/A

4. Links/relationships to ancillary data sets:
N/A

5. Was data derived from another source?
no


6. Recommended citation for the data:
 Li, Shutong; Birol, Turan. (2021). Simulation data from: Free carrier induced ferroelectricity in layered perovskites. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/wxmc-x946. 



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DATA & FILE OVERVIEW
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1. File List
   A. Filename: Phonon_SSO
      Short description: Phonon calculations of SrSnO3	


        
   B. Filename: Smearing_SSO_327
      Short description: Simulation of Sr3Sn2O7 with different smearing options.


        
   C. Filename: Structure_ABO
      Short description: Simulation result for multiple perovskites ABO3

   D. Filename: Structure_BSSO_327
      Short description: Simulation result for Ruddlesden-Popper phase perovskites Sr2BaSn2O7

   E. Filename: Structure_SSO_327
      Short description: Simulation result for Sr3Sn2O7	

   F. Filename: Thermo_BSSO_327
      Short description: Thermodynamic simulation result of Sr2BaSn3O7	

   G. Filename: landau_SSO_327
      Short description: Simulation results for landau analysis in Sr3Sn2O7	

   H. Filename: landau_SSO
      Short description: Simulation results for landau analysis in SrSnO3	

   I. Filename: Index.md
      Short description: Documentation about file directory structure within each of the above folders 


2. Relationship between files: These files are independent.



3. Additional related data collected that was not included in the current data package: None.




4. Are there multiple versions of the dataset? no
   If yes, list versions:
           Name of file that was updated:
                     i. Why was the file updated? 
                ii. When was the file updated?
           Name of file that was updated:
                      i. Why was the file updated?
                    ii. When was the file updated?






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METHODOLOGICAL INFORMATION
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1. Description of methods used for collection/generation of data:
Vienna ab initio Package (VASP) was used to simulate these material systems. Both their input and output are included in this dataset.


2. Methods for processing the data:
Jupyter notebook was used to analyse the simulation results. A package Pymatgen is used to parse the output.


3. Instrument- or software-specific information needed to interpret the data:
Vienna ab initio package (VASP)
Pymatgen

4. Standards and calibration information, if appropriate:


5. Environmental/experimental conditions:


6. Describe any quality-assurance procedures performed on the data:


7. People involved with sample collection, processing, analysis and/or submission: