# Ab-initio phonon calculation for BaLa2Te5O14 / C2/c (15) / materials id 559703

https://mdr.nims.go.jp/datasets/25860441-aa7c-4444-bf6e-942f8d265ef6

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/a962d256-8445-4fa0-bc04-fbd4e5907c6b/download) ([Detail](https://mdr.nims.go.jp/filesets/a962d256-8445-4fa0-bc04-fbd4e5907c6b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7dd12807-3bcf-401a-bc25-d8b3d20168f7/download) ([Detail](https://mdr.nims.go.jp/filesets/7dd12807-3bcf-401a-bc25-d8b3d20168f7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/da40b096-15ad-4efd-9030-d5d2ee8b035e/download) ([Detail](https://mdr.nims.go.jp/filesets/da40b096-15ad-4efd-9030-d5d2ee8b035e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5bb20ad3-1907-439e-8a79-f1ad876e8b84/download) ([Detail](https://mdr.nims.go.jp/filesets/5bb20ad3-1907-439e-8a79-f1ad876e8b84.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31b6a602-6f04-46a2-b3e0-550802b65280/download) ([Detail](https://mdr.nims.go.jp/filesets/31b6a602-6f04-46a2-b3e0-550802b65280.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcbf0557-e9c4-4dcb-8aa8-68c3303bf8a7/download) ([Detail](https://mdr.nims.go.jp/filesets/bcbf0557-e9c4-4dcb-8aa8-68c3303bf8a7.md))

## Id

25860441-aa7c-4444-bf6e-942f8d265ef6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559703

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:15:19.837787Z

## Updated at

2023-05-14T09:43:55.877704Z

## Published at

2023-05-14T14:44:40.606644Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for BaLa2Te5O14 / C2/c (15) / materials id 559703
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaLa2Te5O14 / C2/c (15)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: BaLa2Te5O14
  schema: not_defined
- subject: C2/c (15)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-559703/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: BaLa2Te5O14
  description: BaLa2Te5O14
  identifier: mp-559703

## Chemical composition

- identifier: mp-559703
  description: BaLa2Te5O14, Z=4

## Structure for specimen

- description: BaLa2Te5O14 / C2/c (15)
  category_description: BaLa2Te5O14 / C2/c (15)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: a962d256-8445-4fa0-bc04-fbd4e5907c6b
  filename: band_structure.png
  content_type: image/png
  size: 93955
  md5: f3c57601c93102c205bdb7c24f41f8fa
- id: 7dd12807-3bcf-401a-bc25-d8b3d20168f7
  filename: projected_dos.png
  content_type: image/png
  size: 74320
  md5: e6b2525cf5718791450ae45bc219f7fc
- id: da40b096-15ad-4efd-9030-d5d2ee8b035e
  filename: thermal_properties.png
  content_type: image/png
  size: 28223
  md5: 667d8b2910d3e1a3e960bf40160edefd
- id: 5bb20ad3-1907-439e-8a79-f1ad876e8b84
  filename: total_dos.png
  content_type: image/png
  size: 30984
  md5: b8a0c54ef6827976fbe61a4ff8f86c5e
- id: 31b6a602-6f04-46a2-b3e0-550802b65280
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 60120
  md5: 07421fa7eebf26f5af419ba8e76769e8
- id: bcbf0557-e9c4-4dcb-8aa8-68c3303bf8a7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1404
  md5: 1c8e6dae37f7baefabf774de9946fdb8

## Thumbnail

fileset_id: a962d256-8445-4fa0-bc04-fbd4e5907c6b
filename: band_structure.png