# Ab-initio phonon calculation for RuS2 / Pa-3 (205) / materials id 2030

https://mdr.nims.go.jp/datasets/7a5b54ed-a4e8-46f1-9810-b37c5a4b2701

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/9203595c-ac5c-4b1e-9cf4-04545ca00909/download) ([Detail](https://mdr.nims.go.jp/filesets/9203595c-ac5c-4b1e-9cf4-04545ca00909.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/68714355-5505-46ec-9636-8f2a12c6cf10/download) ([Detail](https://mdr.nims.go.jp/filesets/68714355-5505-46ec-9636-8f2a12c6cf10.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c03c42b2-8e54-4e3c-94c4-d88ca007dbb1/download) ([Detail](https://mdr.nims.go.jp/filesets/c03c42b2-8e54-4e3c-94c4-d88ca007dbb1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6240831d-4ec8-457f-9e21-fc94a3f2bf38/download) ([Detail](https://mdr.nims.go.jp/filesets/6240831d-4ec8-457f-9e21-fc94a3f2bf38.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/125ac9a6-3e12-44cf-8579-faa2c0fda1d9/download) ([Detail](https://mdr.nims.go.jp/filesets/125ac9a6-3e12-44cf-8579-faa2c0fda1d9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2720d40b-be2b-42fe-9619-3aee60845e40/download) ([Detail](https://mdr.nims.go.jp/filesets/2720d40b-be2b-42fe-9619-3aee60845e40.md))

## Id

7a5b54ed-a4e8-46f1-9810-b37c5a4b2701

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-2030

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:34:33.016457Z

## Updated at

2023-05-14T09:43:43.330280Z

## Published at

2023-05-14T14:59:01.779191Z

## 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 RuS2 / Pa-3 (205) / materials id 2030
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RuS2 / Pa-3 (205)
    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: RuS2
  schema: not_defined
- subject: Pa-3 (205)
  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-2030/
  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: RuS2
  description: RuS2
  identifier: mp-2030

## Chemical composition

- identifier: mp-2030
  description: RuS2, Z=4

## Structure for specimen

- description: RuS2 / Pa-3 (205)
  category_description: RuS2 / Pa-3 (205)

## 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: 9203595c-ac5c-4b1e-9cf4-04545ca00909
  filename: band_structure.png
  content_type: image/png
  size: 61963
  md5: 46d4204d0ca444141ab71c9c122092f3
- id: 68714355-5505-46ec-9636-8f2a12c6cf10
  filename: projected_dos.png
  content_type: image/png
  size: 34769
  md5: af174476f12ba06d9191f9b684aebe81
- id: c03c42b2-8e54-4e3c-94c4-d88ca007dbb1
  filename: thermal_properties.png
  content_type: image/png
  size: 26441
  md5: 9513aca8b219e052cde72c5c43dac3da
- id: 6240831d-4ec8-457f-9e21-fc94a3f2bf38
  filename: total_dos.png
  content_type: image/png
  size: 25061
  md5: 8a5905479eb2f54c7a3d60b0266b77d9
- id: 125ac9a6-3e12-44cf-8579-faa2c0fda1d9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 4384
  md5: d1cb0c4bd584cffd90d22a3dd71de999
- id: 2720d40b-be2b-42fe-9619-3aee60845e40
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 760
  md5: 10cdaf288a3b9459d884f9ae37e43394

## Thumbnail

fileset_id: 9203595c-ac5c-4b1e-9cf4-04545ca00909
filename: band_structure.png