# Ab-initio phonon calculation for BaLiBS3 / P2_1/c (14) / materials id 554076

https://mdr.nims.go.jp/datasets/ac4f3824-cd70-4bd8-be96-18ab26237a74

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/dcf93ca8-4d7d-40ff-9b66-f44a2ce19244/download) ([Detail](https://mdr.nims.go.jp/filesets/dcf93ca8-4d7d-40ff-9b66-f44a2ce19244.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6363a4e8-2b49-4e56-88fb-2801e351968a/download) ([Detail](https://mdr.nims.go.jp/filesets/6363a4e8-2b49-4e56-88fb-2801e351968a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/92bd9edd-ca5c-4ec4-9cf5-0f7955ec85ec/download) ([Detail](https://mdr.nims.go.jp/filesets/92bd9edd-ca5c-4ec4-9cf5-0f7955ec85ec.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1dcc7a19-1dc5-4475-bb7b-81a817554494/download) ([Detail](https://mdr.nims.go.jp/filesets/1dcc7a19-1dc5-4475-bb7b-81a817554494.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1fae0d2-4ffd-4ae3-8d2a-0752fb9b9a78/download) ([Detail](https://mdr.nims.go.jp/filesets/c1fae0d2-4ffd-4ae3-8d2a-0752fb9b9a78.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d15c3879-ea58-4efa-9b98-4f99d5cd78af/download) ([Detail](https://mdr.nims.go.jp/filesets/d15c3879-ea58-4efa-9b98-4f99d5cd78af.md))

## Id

ac4f3824-cd70-4bd8-be96-18ab26237a74

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-554076

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:48:05.808752Z

## Updated at

2023-05-14T09:53:02.541851Z

## Published at

2023-05-14T14:40:54.367295Z

## 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 BaLiBS3 / P2_1/c (14) / materials id 554076
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaLiBS3 / P2_1/c (14)
    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: BaLiBS3
  schema: not_defined
- subject: P2_1/c (14)
  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-554076/
  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: BaLiBS3
  description: BaLiBS3
  identifier: mp-554076

## Chemical composition

- identifier: mp-554076
  description: BaLiBS3, Z=4

## Structure for specimen

- description: BaLiBS3 / P2_1/c (14)
  category_description: BaLiBS3 / P2_1/c (14)

## 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: dcf93ca8-4d7d-40ff-9b66-f44a2ce19244
  filename: band_structure.png
  content_type: image/png
  size: 44228
  md5: 77f0aeeb7010adfe272496d8ac86c1eb
- id: 6363a4e8-2b49-4e56-88fb-2801e351968a
  filename: projected_dos.png
  content_type: image/png
  size: 39078
  md5: '04628e2e1d9628374d4288b37b24b1dd'
- id: 92bd9edd-ca5c-4ec4-9cf5-0f7955ec85ec
  filename: thermal_properties.png
  content_type: image/png
  size: 27287
  md5: 4a142ebf73c430fcd6088f8270104292
- id: 1dcc7a19-1dc5-4475-bb7b-81a817554494
  filename: total_dos.png
  content_type: image/png
  size: 20674
  md5: a11356d205a33b762c3932109c5e6294
- id: c1fae0d2-4ffd-4ae3-8d2a-0752fb9b9a78
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 35064
  md5: f7a01a197b9bf0afe34cd61f49694989
- id: d15c3879-ea58-4efa-9b98-4f99d5cd78af
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1080
  md5: d5e1c61606b19a4f7db28e12b7142648

## Thumbnail

fileset_id: dcf93ca8-4d7d-40ff-9b66-f44a2ce19244
filename: band_structure.png