# Ab-initio phonon calculation for BaYAgTe3 / Cmcm (63) / materials id 10337

https://mdr.nims.go.jp/datasets/2b7c0b46-2909-4ff8-b37c-275111131970

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/7294f4c9-07f0-456a-997e-acda95dbeabf/download) ([Detail](https://mdr.nims.go.jp/filesets/7294f4c9-07f0-456a-997e-acda95dbeabf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/976c3ba9-2f9a-4586-9c91-a10e756eb5bd/download) ([Detail](https://mdr.nims.go.jp/filesets/976c3ba9-2f9a-4586-9c91-a10e756eb5bd.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fe491e12-4aaf-43aa-a146-837a204c769e/download) ([Detail](https://mdr.nims.go.jp/filesets/fe491e12-4aaf-43aa-a146-837a204c769e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fa291868-709d-4a56-8875-7664668562eb/download) ([Detail](https://mdr.nims.go.jp/filesets/fa291868-709d-4a56-8875-7664668562eb.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ac88774-824a-4c10-88cf-ff1c7d1d1663/download) ([Detail](https://mdr.nims.go.jp/filesets/1ac88774-824a-4c10-88cf-ff1c7d1d1663.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/617fc898-57d5-4e65-b70e-9d3180536daf/download) ([Detail](https://mdr.nims.go.jp/filesets/617fc898-57d5-4e65-b70e-9d3180536daf.md))

## Id

2b7c0b46-2909-4ff8-b37c-275111131970

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-10337

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:03:41.162401Z

## Updated at

2023-05-14T09:33:42.563028Z

## Published at

2023-05-14T15:05:56.566824Z

## 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 BaYAgTe3 / Cmcm (63) / materials id 10337
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaYAgTe3 / Cmcm (63)
    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: BaYAgTe3
  schema: not_defined
- subject: Cmcm (63)
  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-10337/
  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: BaYAgTe3
  description: BaYAgTe3
  identifier: mp-10337

## Chemical composition

- identifier: mp-10337
  description: BaYAgTe3, Z=4

## Structure for specimen

- description: BaYAgTe3 / Cmcm (63)
  category_description: BaYAgTe3 / Cmcm (63)

## 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: 7294f4c9-07f0-456a-997e-acda95dbeabf
  filename: band_structure.png
  content_type: image/png
  size: 110803
  md5: a8d9452850f273da5f1d653b4c3f4d2f
- id: 976c3ba9-2f9a-4586-9c91-a10e756eb5bd
  filename: projected_dos.png
  content_type: image/png
  size: 52897
  md5: ab259b933669350694bbfc2880ba368f
- id: fe491e12-4aaf-43aa-a146-837a204c769e
  filename: thermal_properties.png
  content_type: image/png
  size: 24911
  md5: 52992bb3675f3677728d3330dedd3b6c
- id: fa291868-709d-4a56-8875-7664668562eb
  filename: total_dos.png
  content_type: image/png
  size: 25064
  md5: 003c724ae6eccdc18f83de9c68c3f171
- id: 1ac88774-824a-4c10-88cf-ff1c7d1d1663
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17860
  md5: 3bcaacc6ba0bba0ec087449c39a426ef
- id: 617fc898-57d5-4e65-b70e-9d3180536daf
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 940
  md5: 1f29f07e5c15f48a12984f99aa217fd5

## Thumbnail

fileset_id: 7294f4c9-07f0-456a-997e-acda95dbeabf
filename: band_structure.png