Index Catalog // MDR

Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds

Description/Abstract:: The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and relat...
Keyword:: dimethyl sulfoxide (DMSO), formamidinium, hybrid halide, and lead halide
Material/Specimen:: Formamidinium–lead–chloride–dimethyl sulfoxide
Resource Type:: Dataset
Data origin:: simulations
Author:: Saito, Noriko and Ohashi, Naoki
Journal:: CrystEngComm
Date Uploaded:: 01/02/2023
Date Modified:: 02/02/2023

CPDDB

Description/Abstract:: On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBas...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

Digital-CPDDB

Description/Abstract:: This database includes digitized phase diagram files (PDDB files), which is a new way of representing phase diagrams. This makes it possi...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Description/Abstract:: We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We perfo...
Keyword:: electrolyte, battery, and quantum chemistry
Resource Type:: Dataset
Data origin:: simulations
Author:: ISHIKAWA, Atsushi, SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato
Journal:: Physical Chemistry Chemical Physics
Date Uploaded:: 24/09/2021
Date Modified:: 01/10/2021

First-principles calculations of optical constants

Description/Abstract:: The energy loss function (ELF) describes the interaction between electrons and matter in solids. It is essential for understanding quanti...
Keyword:: compound semiconductor, energy loss function, first-principles calculation, and optical constant
Resource Type:: Dataset
Data origin:: simulations
Author:: SHINOTSUKA, Hiroshi, YOSHIKAWA, Hideki, and TANUMA, Shigeo
Journal:: e-Journal of Surface Science and Nanotechnology
Date Uploaded:: 18/01/2021
Date Modified:: 07/07/2021

TOAST: Template Oriented Atomic Simulation Toolkit

Description/Abstract:: Template Oriented Atomic Simulation Toolkit (TOAST) is a python-based automated framework for high-throughput electronic structure calcul...
Keyword:: CompES-X, First-principles calculation, atomic simulation, and toolkit
Resource Type:: Dataset
Data origin:: simulations
Author:: ARAI, Masao and XU, Yibin
Date Uploaded:: 11/11/2020
Date Modified:: 20/11/2020

Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures

Description/Abstract:: These atomic coordinates are examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hc...
Keyword:: Debye model, First-principles calculation, Sommerfeld model, quasi-harmonic vibrational contribution, and titanium alloys
Resource Type:: Dataset
Data origin:: simulations
Author:: SAHARA, Ryoji
Date Uploaded:: 09/10/2020
Date Modified:: 20/10/2020

Liquid electrolyte informatics using an exhaustive search with linear regression

Description/Abstract:: Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast...
Keyword:: Gaussian09, Li-ion battery, materials informatics, molecules, organic solvents, and quantum chemistry calculations
Material/Specimen:: organic solvents
Resource Type:: Dataset
Data origin:: simulations
Author:: SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato
Journal:: Physical Chemistry Chemical Physics
Date Uploaded:: 09/09/2020
Date Modified:: 30/06/2021

Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds

CPDDB

Digital-CPDDB

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

First-principles calculations of optical constants

TOAST: Template Oriented Atomic Simulation Toolkit

Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures

Liquid electrolyte informatics using an exhaustive search with linear regression

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