# Ab-initio phonon calculation for BaS3 / P-42_1m (113) / materials id 239

https://mdr.nims.go.jp/datasets/1b6124c7-3920-44ec-b424-d659f6d57b7d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d829b162-58b9-43bf-ba47-548a0684c5b8/download) ([Detail](https://mdr.nims.go.jp/filesets/d829b162-58b9-43bf-ba47-548a0684c5b8.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5dceedde-9fee-414e-8d6e-3039a1e06956/download) ([Detail](https://mdr.nims.go.jp/filesets/5dceedde-9fee-414e-8d6e-3039a1e06956.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b3f0a345-65a0-40d6-b861-84ce92a7914c/download) ([Detail](https://mdr.nims.go.jp/filesets/b3f0a345-65a0-40d6-b861-84ce92a7914c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/75def314-03a4-4bc3-bc26-7466015e08be/download) ([Detail](https://mdr.nims.go.jp/filesets/75def314-03a4-4bc3-bc26-7466015e08be.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e234e7c-e626-4185-84c4-543831bf303d/download) ([Detail](https://mdr.nims.go.jp/filesets/3e234e7c-e626-4185-84c4-543831bf303d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04938cfa-2976-4739-be2a-e88695fa3f03/download) ([Detail](https://mdr.nims.go.jp/filesets/04938cfa-2976-4739-be2a-e88695fa3f03.md))

## Id

1b6124c7-3920-44ec-b424-d659f6d57b7d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-239

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:47:10.304581Z

## Updated at

2023-05-14T09:44:33.141114Z

## Published at

2023-05-14T14:36:25.323642Z

## 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 BaS3 / P-42_1m (113) / materials id 239
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaS3 / P-42_1m (113)
    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: BaS3
  schema: not_defined
- subject: P-42_1m (113)
  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-239/
  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: BaS3
  description: BaS3
  identifier: mp-239

## Chemical composition

- identifier: mp-239
  description: BaS3, Z=2

## Structure for specimen

- description: BaS3 / P-42_1m (113)
  category_description: BaS3 / P-42_1m (113)

## 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: d829b162-58b9-43bf-ba47-548a0684c5b8
  filename: band_structure.png
  content_type: image/png
  size: 43061
  md5: b55790d22c8dbe2c3b2784be1adf7481
- id: 5dceedde-9fee-414e-8d6e-3039a1e06956
  filename: projected_dos.png
  content_type: image/png
  size: 33665
  md5: 1405092e7fb0e7e35ee818e7aa5ee549
- id: b3f0a345-65a0-40d6-b861-84ce92a7914c
  filename: thermal_properties.png
  content_type: image/png
  size: 25310
  md5: 182c1baaac55afba951381786184224a
- id: 75def314-03a4-4bc3-bc26-7466015e08be
  filename: total_dos.png
  content_type: image/png
  size: 23853
  md5: 06b1f2e2bbeabf8090f7a2dfdc924421
- id: 3e234e7c-e626-4185-84c4-543831bf303d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10552
  md5: 9f9b1c58bfaabc4cfb364c5843dd296d
- id: '04938cfa-2976-4739-be2a-e88695fa3f03'
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 792
  md5: eeef45d75e8eb06dbf81358287c897f2

## Thumbnail

fileset_id: d829b162-58b9-43bf-ba47-548a0684c5b8
filename: band_structure.png