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..
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MyInputFiles
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aimd_data
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boltztrap2_data
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lobster_data
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2013-01-01-Bandstructure of NiO.ipynb
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2013-01-01-Basic functionality.ipynb
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2013-01-01-Calculating Reaction Energies with the Materials API.ipynb
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2013-01-01-Calculating XRD patterns.ipynb
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2013-01-01-Getting crystal structures from online sources.ipynb
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2013-01-01-Molecule.ipynb
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2013-01-01-Ordering Disordered Structures.ipynb
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2013-01-01-Plotting and Analyzing a Phase Diagram using the Materials API.ipynb
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2013-01-01-Plotting the electronic structure of Fe.ipynb
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2013-01-01-Units.ipynb
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2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 1 - Structure Generation.ipynb
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2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb
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2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 3 - Diffusivity and Ionic Conductivity.ipynb
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2016-09-25-Plotting phonon bandstructure and dos.ipynb
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2017-03-02-Getting data from Materials Project.ipynb
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2017-04-03-Slab generation and Wulff shape.ipynb
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2017-04-14-Inputs and Analysis of VASP runs.ipynb
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2017-05-11-Running Jupyter Notebook on clusters.ipynb
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2017-09-03-Analyze and plot band structures.ipynb
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2017-12-15-Plotting a Pourbaix Diagram.ipynb
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2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb
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2018-03-09-Computing the Reaction Diagram between Two Compounds.ipynb
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2018-03-14-Plotting COHP from LOBSTER.ipynb
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2018-07-24-Adsorption on solid surfaces.ipynb
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2018-09-25-Structure Prediction using Pymatgen and the Materials API.ipynb
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2018-11-6-Dopant suggestions using Pymatgen.ipynb
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2019-01-04-How to use Boltztrap2 interface.ipynb
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2019-01-11-How to plot and evaluate output files from Lobster.ipynb
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2019-03-11-Interface Reactions.ipynb
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2020-07-15-How to plot a Fermi surface.ipynb
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2021-08-26-Magnetic Structure Generation as Input for Initial DFT Calculations.ipynb
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2021-5-12-Explanation of Corrections.ipynb
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2022-07-23 Interactive Crystal Toolkit Structure Viewer.ipynb
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2023-03-10-Plotting a Pourbaix Diagram-new.ipynb
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2022-07-23-matbench-dielectric-crystal-toolkit-structure.png
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CsCl.cif
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Figure_quartz.png
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INCAR.lobster
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PDF - alpha CsCl.png
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PDF - beta CsCl.png
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POSCAR
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lobsterin
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methane.xyz
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