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Filtering by: Software VASP Keyword BaCO3 Collection MDR phonon calculation database

1. Ab-initio phonon calculation for BaCO3 / R3m (160) / materials id 4559

Description/Abstract:: Ab-initio phonon calculation for BaCO3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: BaCO3, Phonon, and R3m (160)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 24/05/2023

2. Ab-initio phonon calculation for BaCO3 / P2_1 (4) / materials id 762225

Description/Abstract:: Ab-initio phonon calculation for BaCO3 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:: BaCO3, P2_1 (4), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 18/05/2023

3. Ab-initio phonon calculation for BaCO3 / Pnma (62) / materials id 5504

Description/Abstract:: Ab-initio phonon calculation for BaCO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: BaCO3, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 18/05/2023

4. Ab-initio phonon calculation for BaCO3 / C2/m (12) / materials id 676020

Description/Abstract:: Ab-initio phonon calculation for BaCO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: BaCO3, C2/m (12), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 15/05/2023