This codebook.txt file was generated on 20210128 by Wanda Marsolek

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GENERAL INFORMATION
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1. Title of Dataset: 
Supporting data for Metallic line defect in wide-bandgap transparent perovskite BaSnO₃

2. Author Information

  Contact Information
        Name: Hwanhui Yun
           Institution: University of Minnesota
           Address: 
           Email: yunxx133@umn.edu
	   ORCID: 0000-0001-8691-7060
Contact Information
        Name: Mehmet Topsakal
           Institution: Brookhaven National Laboratory
           Address:
           Email: mtopsakal@bnl.gov
	   ORCID: 0000-0002-7880-0740

Contact Information
           Name: Abhinav Prakash
           Institution: University of Minnesota
           Address: 
           Email:praka019@umn.edu
           ORCID: 0000-0002-8899-0568

Contact Information
           Name: Bharat Jalan
           Institution: University of Minnesota
           Address:
           Email: bjalan@umn.edu
           ORCID: 0000-0002-7940-0490

Contact Information
           Name: Jong Seok Jeong
           Institution: University of Minnesota
           Address:
           Email: jsjeong76@gmail.com
           ORCID: 0000-0002-5570-748X

Contact Information
           Name: Turan Birol
           Institution:University of Minnesota
           Address:
           Email: tbirol@umn.edu
           ORCID: 0000-0001-5174-3320

Contact Information
           Name: Andre Mkhoyan
           Institution:
           Address:
           Email: mkhoyan@umn.edu
           ORCID: 0000-0003-3568-5452



3. Date of data collection (single date, range, approximate date): 2017-11-01 to 2020-04-28


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


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




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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: 
Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav; Jalan, Bharat; Jong Seok, Jeong; Birol, Turan; Mkhoyan, K. Andre. (2021). Metallic line defect in wide-bandgap transparent perovskite BaSnO₃. Science Advances  15 Jan 2021:
Vol. 7, no. 3, eabd4449 http://doi.org/10.1126/sciadv.abd4449


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:
Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav; Jalan, Bharat; Jong Seok, Jeong; Birol, Turan; Mkhoyan, K Andre. (2021). Supporting data for Metallic line defect in wide-bandgap transparent perovskite BaSnO₃. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/c87s-tk09.

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DATA & FILE OVERVIEW
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1. File List
   A. Filename: Structure optimization (QE)        
      Short description: This directory includes an input file (relax.in) for structure optimization of a unique line defect with 2 La dopants and initial/final crystal structure files in .vasp format(541_17_input.vasp and 541_17_relaxed.vasp). Structure optimization was carried out using the QuantumEspresso package (5.2.1). 
QE simulation is performed using pw.x executable in QE with the relax.in file.    

   B. Filename: Electronic band structures (Wien2k)       
      Short description:  This directory contains input files for the electronic band structure calculations. The simulation was performed by using the Wien2K package (14.2). Line defect structure file is included in .cif format (BSOLD541_17.cif) and in .struct format (BSOLD541_17.struct). Input files for density of states (.int), band diagram (.klist_band and .insp), and EELS O K edge (.innes) calculations are also included.      
To perform Wien2k simulation, first, the system is initialized by 'init_lapw' command, and the scf cycle is converged by 'run_lapw' command. Post-scf procedures are performed to obtain density of states, band diagram, and spectroscopy data.

   C. Filename: STEM simulation (Multislice)         
      Short description: This directory contains a Scanning transmission electron microscopy (STEM) image simulation program file (autost2 in TEMSIM package) and input files for the simulation. AutoStemInput contains simulation parameters and BSOLD541_17.xyz is structure file of the line defect used in the program.


2. Relationship between files:        
The atomic and electronic structures of the unique line defect is computationally explored by employing DFT-based simulations: First, the atomic structure of the line defect is computed by using QuantumEspresso (file A). Then, corresponding electronic band structures for computed line defect structures are calculated by using Wien2k (file B).
To compare the simulated structure with experimental atomic image from STEM, theoretical STEM image is simulated from the optimized line defect structure (from file A) via the Multislice simulation (file C).



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




4. Are there multiple versions of the dataset? yes/no