Dataset for "The mid-infrared Leavitt Law for Classical Cepheids in the Magellanic Clouds"

This dataset provides mid-infrared mean magnitudes for Classical Cepheids in the Magellanic Clouds. It consists of data for 2352 Large Magellanic Cloud (LMC) and 2672 Small Magellanic Cloud (SMC) Cepheids. These data were produced using the methods described in the associated paper, "The mid-infrared Leavitt Law for Classical Cepheids in the Magellanic Clouds". The dataset includes the following information for each Cepheid: host galaxy, ID, 3.6µm mean magnitude and associated uncertainty, 4.5µm mean magnitude and associated uncertainty, colour excess E(B-V) and associated uncertainty, a flag to show rejected data, and an alternative ID (if applicable)

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

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 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`

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 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: 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"