# Ab-initio phonon calculation for Cs2Mn3S4 / Ibam (72) / materials id 2884

https://mdr.nims.go.jp/datasets/555fc674-f9af-452d-9fb2-f2b1470d0d2e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f3876fa0-46c5-4151-a92b-b539f8564f06/download) ([Detail](https://mdr.nims.go.jp/filesets/f3876fa0-46c5-4151-a92b-b539f8564f06.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/eb09ecde-4b90-484f-8bb4-aaec298bba95/download) ([Detail](https://mdr.nims.go.jp/filesets/eb09ecde-4b90-484f-8bb4-aaec298bba95.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3a8983e9-03cf-40b0-aa1f-96eeadade346/download) ([Detail](https://mdr.nims.go.jp/filesets/3a8983e9-03cf-40b0-aa1f-96eeadade346.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e9515d11-e6ec-4464-9404-88f0d365afa3/download) ([Detail](https://mdr.nims.go.jp/filesets/e9515d11-e6ec-4464-9404-88f0d365afa3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d88d1877-fea7-4b5f-85de-d004a8a79627/download) ([Detail](https://mdr.nims.go.jp/filesets/d88d1877-fea7-4b5f-85de-d004a8a79627.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df5c849b-6360-44c2-80e7-8869cffbfa7f/download) ([Detail](https://mdr.nims.go.jp/filesets/df5c849b-6360-44c2-80e7-8869cffbfa7f.md))

## Id

555fc674-f9af-452d-9fb2-f2b1470d0d2e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-2884

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:04:05.815372Z

## Updated at

2023-05-14T09:46:37.395718Z

## Published at

2023-05-14T14:50:43.605771Z

## 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 Cs2Mn3S4 / Ibam (72) / materials id 2884
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2Mn3S4 / Ibam (72)
    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: Cs2Mn3S4
  schema: not_defined
- subject: Ibam (72)
  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-2884/
  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: Cs2Mn3S4
  description: Cs2Mn3S4
  identifier: mp-2884

## Chemical composition

- identifier: mp-2884
  description: Cs2Mn3S4, Z=4

## Structure for specimen

- description: Cs2Mn3S4 / Ibam (72)
  category_description: Cs2Mn3S4 / Ibam (72)

## 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: f3876fa0-46c5-4151-a92b-b539f8564f06
  filename: band_structure.png
  content_type: image/png
  size: 103038
  md5: 4004728c8b5caae4b7bbdbd5baadd23e
- id: eb09ecde-4b90-484f-8bb4-aaec298bba95
  filename: projected_dos.png
  content_type: image/png
  size: 36110
  md5: 8a9731fedee0740a407237655ee6dfaf
- id: 3a8983e9-03cf-40b0-aa1f-96eeadade346
  filename: thermal_properties.png
  content_type: image/png
  size: 25626
  md5: 4cd6a958bf9d893a724b3e20d056e7f9
- id: e9515d11-e6ec-4464-9404-88f0d365afa3
  filename: total_dos.png
  content_type: image/png
  size: 25411
  md5: b54c35045fa3da266e60f0f9667846e0
- id: d88d1877-fea7-4b5f-85de-d004a8a79627
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 21600
  md5: a1ef17425963870e5247a26b2c76065d
- id: df5c849b-6360-44c2-80e7-8869cffbfa7f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 880
  md5: 5bf6acbe874196bcc312dc6c711d8b91

## Thumbnail

fileset_id: f3876fa0-46c5-4151-a92b-b539f8564f06
filename: band_structure.png