267 research outputs found
Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"
The dataset contains inputs and outputs for a series of VASP calculations on Mg/Li-intercalated F-doped anatase TiO2, and scripts for processing this DFT data to produce the related manuscript figures
DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2
This dataset contains inputs and outputs for a series of calculations considering the intercalation of Li, Na, Mg, Ca, and Al into F/OH-substituted anatase TiO2. These calculations were performed using VASP (Vienna Ab-initio Simulation Package)
DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2
DFT calculation inputs and output, and analysis code to support the computational results in "Controlled Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries" Ma et al. Chem. Comm. 2018
DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2
This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2. The repository consists of - A series of .yaml files, containing data extracted from VASP calculations. - Jupyter notebooks containing code for data analysis and figure plotting: - Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect. - Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2
Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"
The dataset contains inputs and outputs for a series of VASP calculations on Mg/Li-intercalated F-doped anatase TiO2, and scripts for processing this DFT data to produce the related manuscript figures
Computational Supporting Dataset: Atomic Insights into Aluminium-Ion Insertion in Defective Hydroxyfluorinated Anatase for Batteries
This dataset contains DFT calculation inputs and outputs and analysis codes for calculations of Al intercalation into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in the paper by Legein et al., "Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries"
DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2
DFT calculation inputs and output, and analysis code to support the computational results in "Controlled Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries" Ma et al. Chem. Comm. 2018
DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2
This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2. The repository consists of - A series of .yaml files, containing data extracted from VASP calculations. - Jupyter notebooks containing code for data analysis and figure plotting: - Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect. - Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2
DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes
This dataset contain the supporting density functional theory (DFT) data and analysis for the paper "Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes". It contains inputs and outputs for a series of DFT calculations on anion-substituted HTB-structured FeF3. All calculations were performed using VASP (Vienna Ab-initio Simulation Package). The dataset includes a snakemake workflow for automated processing and plotting of projected densities-of-states and absorption coefficient data
DFT Dataset for "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites"
This dataset contains inputs and outputs for AIMD simulations of Li6PS5X (X=I, Cl) argyrodites, as described in the article "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites" DOI:10.1021/acs.chemmater.0c03738 The dataset includes VASP (https://www.vasp.at) inputs and outputs for the full set of AIMD simulations, and for the calculation of "inherent structure trajectories" from the raw simulation trajectories. Every `runN` directory contains: - `INCAR`: VASP calculation settings. - `KPOINTS`: VASP k-points settings. - `POSCAR`: Starting structure for this MD run. For runN with N>1, this is the final structure from the preceding run, i.e. runN-1. - `CONTCAR`: The final structure from this MD run. - `POTCAR.spec`: Specifies the pseudopotentials used. - `vasprun.xml.gz`: Gzipped VASP `vasprun.xml` output file. - `XDATCAR.gz`: Gzipped VASP MD trajectory, in `XDATCAR` format. and a `quench` subdirectory. The `quench` subdirectories contain a series of `config_XXXX` directories. Each of these uses the corresponding timestep from the parent MD run as a starting structure for a single point geometry optimisation to obtain the corresponding intrinsic structure. Every `quench` directory also contains: - `actual_XDATCAR.gz`: Geometries from the actual MD simulation, in VASP XDATCAR format. - `inherent_XDATCAR.gz`: Sequence of inherent structures obtained by optimising the structures in `actual_XDATCAR.gz`, in VASP XDATCAR format. - `frame_numbers.gz`: A list of timestep, or "frame" numbers for the configurations in `actual_XDATCAR.gz` and `inherent_XDATCAR.gz`
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