This codebook.txt file was generated on <2020-09-10> by <Arpita Paul>

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GENERAL INFORMATION
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1. Data files of work on LaCoO3 using VASP

2. Author Information

  Principal Investigator Contact Information
        Name: Turan Birol
           Institution: University of Minnesota
           Address: Department of Chemical Engineering and Materials Science
           Email: tbirol@umn.edu

  Associate or Co-investigator Contact Information
        Name: Arpita Paul
           Institution: University of Minnesota
           Address: Department of Chemical Engineering and Materials Science
           Email:paula@umn.edu

3. Date of data collection (single date, range, approximate date) <2017-10-01 to 2019-09-15>

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

5. Information about funding sources that supported the collection of the data: UMN MRSEC under Award No. DMR-1420013

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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: Chaturvedi, V., Walter, J., Paul, A., Grutter, A., Kirby, B., Jeong, J. S., ... & Mkhoyan, K. A. (2020). Strain-induced majority carrier inversion in ferromagnetic epitaxial LaCo O 3− δ thin films. Physical Review Materials, 4(3), 034403.
https://doi.org/10.1103/PhysRevMaterials.4.034403 


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


4. Links/relationships to ancillary data sets:


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


6. Recommended citation for the data:  Paul, Arpita; Birol, Turan. (2020). Data files of work on LaCoO3 using VASP. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/nq7t-z663. 

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DATA & FILE OVERVIEW
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1. File List
	A. Filename: INCAR        
	Short description: VASP input file      

	B. Filename: 	Band_-0.01.agr
			Band_-0.02.agr 
			Band_-0.03.agr
			Band_-0.015.agr 
			Band_0.0.agr 
			Band_0.01.agr 
			Band_0.02.agr 
			Band_0.025.agr 
			Band_0.03.agr   
	Short description: Band structure of LaCoO3 at -1%, -2%, -3%, -1.5%, 0%, 1%, 2%, 2.5%, 3% biaxial strain. This band structure was created from the vasprun.xml file generated during DFT calculations using VASP. We used VASP version 5.4.4 to generate output files.    

	C. Filename: 	wannier_dx2y2.xsf
			wannier_dz2.xsf       
	Short description: Wannier functions generated from DFT calculations using VASP (version 5.4.4)


2. Relationship between files: INCAR file was used to calculate energetics and band structures of biaxially strained LaCoO3       


3. Additional related data collected that was not included in the current data package:


4. Are there multiple versions of the dataset? yes/no 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: Density functional theoretical calculations using VASP code,  https://www.vasp.at/


2. Methods for processing the data: Data files were generated from the output files of VASP 


3. Instrument- or software-specific information needed to interpret the data: VASP 5.4.4, P4vasp (plotting band structure from vasprun.xml), xmgrace (band structure plotting) and VESTA (visualizing wannier functions)