# Ab-initio phonon calculation for SrS2 / I4/mcm (140) / materials id 1950

https://mdr.nims.go.jp/datasets/9ef848c8-0981-482b-84b4-f9a5e06a789c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/443d3150-eee2-49b8-bea3-e8101d701671/download) ([Detail](https://mdr.nims.go.jp/filesets/443d3150-eee2-49b8-bea3-e8101d701671.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dc280152-f7be-49de-bfd3-648c04c73cc9/download) ([Detail](https://mdr.nims.go.jp/filesets/dc280152-f7be-49de-bfd3-648c04c73cc9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8c18f773-0bf7-4fd2-a47d-7f7b42e34d60/download) ([Detail](https://mdr.nims.go.jp/filesets/8c18f773-0bf7-4fd2-a47d-7f7b42e34d60.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/26eb06be-dbca-4938-b0e8-36adb05572bd/download) ([Detail](https://mdr.nims.go.jp/filesets/26eb06be-dbca-4938-b0e8-36adb05572bd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a70a72f-ac95-4a24-9fe6-5d54b4598f0b/download) ([Detail](https://mdr.nims.go.jp/filesets/1a70a72f-ac95-4a24-9fe6-5d54b4598f0b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87c7ac70-5d9d-4be6-9556-e5667c70d279/download) ([Detail](https://mdr.nims.go.jp/filesets/87c7ac70-5d9d-4be6-9556-e5667c70d279.md))

## Id

9ef848c8-0981-482b-84b4-f9a5e06a789c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-1950

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:33:32.495597Z

## Updated at

2023-05-14T09:43:04.265153Z

## Published at

2023-05-14T15:12:10.738696Z

## 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 SrS2 / I4/mcm (140) / materials id 1950
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrS2 / I4/mcm (140)
    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: SrS2
  schema: not_defined
- subject: I4/mcm (140)
  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-1950/
  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: SrS2
  description: SrS2
  identifier: mp-1950

## Chemical composition

- identifier: mp-1950
  description: SrS2, Z=4

## Structure for specimen

- description: SrS2 / I4/mcm (140)
  category_description: SrS2 / I4/mcm (140)

## 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: 443d3150-eee2-49b8-bea3-e8101d701671
  filename: band_structure.png
  content_type: image/png
  size: 47609
  md5: 3d54886fbc5f0a3624b6411adf2984e6
- id: dc280152-f7be-49de-bfd3-648c04c73cc9
  filename: projected_dos.png
  content_type: image/png
  size: 27215
  md5: 8d2ce6e4e0c50538860e439de7db95a4
- id: 8c18f773-0bf7-4fd2-a47d-7f7b42e34d60
  filename: thermal_properties.png
  content_type: image/png
  size: 26740
  md5: 40593d84900bbc43a4511e3827dfe7e4
- id: 26eb06be-dbca-4938-b0e8-36adb05572bd
  filename: total_dos.png
  content_type: image/png
  size: 20824
  md5: 14848a2961d08d58af37d74f816d4dfd
- id: 1a70a72f-ac95-4a24-9fe6-5d54b4598f0b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 4588
  md5: c887abd31b43feafa5aaddd295d0cbb7
- id: 87c7ac70-5d9d-4be6-9556-e5667c70d279
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 764
  md5: 1425f03c586ada0e978805b7ccff3186

## Thumbnail

fileset_id: 443d3150-eee2-49b8-bea3-e8101d701671
filename: band_structure.png