# Ab-initio phonon calculation for LiAsS2 / Cc (9) / materials id 555874

https://mdr.nims.go.jp/datasets/71912bec-3ac0-49a0-b092-0b09039386db

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/07acf203-88db-4ee2-970a-07e12b24b2e6/download) ([Detail](https://mdr.nims.go.jp/filesets/07acf203-88db-4ee2-970a-07e12b24b2e6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1925ecb6-5785-49c3-a7e2-5a43674cc815/download) ([Detail](https://mdr.nims.go.jp/filesets/1925ecb6-5785-49c3-a7e2-5a43674cc815.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a6cb5b0a-f066-467a-9494-b814ffbe8460/download) ([Detail](https://mdr.nims.go.jp/filesets/a6cb5b0a-f066-467a-9494-b814ffbe8460.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/72a85f34-e307-441b-a445-12939b5cf0a0/download) ([Detail](https://mdr.nims.go.jp/filesets/72a85f34-e307-441b-a445-12939b5cf0a0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb7324e9-3a4c-49d3-8308-ba68b95ac336/download) ([Detail](https://mdr.nims.go.jp/filesets/bb7324e9-3a4c-49d3-8308-ba68b95ac336.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c433251-076c-4c3e-a62f-59df32113f9b/download) ([Detail](https://mdr.nims.go.jp/filesets/5c433251-076c-4c3e-a62f-59df32113f9b.md))

## Id

71912bec-3ac0-49a0-b092-0b09039386db

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555874

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:57:11.420143Z

## Updated at

2023-05-14T09:49:11.513938Z

## Published at

2023-05-14T14:42:06.003033Z

## 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 LiAsS2 / Cc (9) / materials id 555874
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiAsS2 / Cc (9)
    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: LiAsS2
  schema: not_defined
- subject: Cc (9)
  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-555874/
  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: LiAsS2
  description: LiAsS2
  identifier: mp-555874

## Chemical composition

- identifier: mp-555874
  description: LiAsS2, Z=4

## Structure for specimen

- description: LiAsS2 / Cc (9)
  category_description: LiAsS2 / Cc (9)

## 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: 07acf203-88db-4ee2-970a-07e12b24b2e6
  filename: band_structure.png
  content_type: image/png
  size: 73540
  md5: f0002aef582d31de62d7d715e29c9aa1
- id: 1925ecb6-5785-49c3-a7e2-5a43674cc815
  filename: projected_dos.png
  content_type: image/png
  size: 47703
  md5: 104f4c575edc7e1a6d4efe123849b955
- id: a6cb5b0a-f066-467a-9494-b814ffbe8460
  filename: thermal_properties.png
  content_type: image/png
  size: 25542
  md5: 66fc4246d62c679743c113c6453fb76b
- id: 72a85f34-e307-441b-a445-12939b5cf0a0
  filename: total_dos.png
  content_type: image/png
  size: 25206
  md5: 30be9ca0aaca903299552c599d5c45ea
- id: bb7324e9-3a4c-49d3-8308-ba68b95ac336
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 31968
  md5: d9f2c44fa0f1c46cf40994447ca54467
- id: 5c433251-076c-4c3e-a62f-59df32113f9b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 936
  md5: 90e018ec0000e956b18d346643995df6

## Thumbnail

fileset_id: 07acf203-88db-4ee2-970a-07e12b24b2e6
filename: band_structure.png