# Ab-initio phonon calculation for Cs3PSe4 / Pnma (62) / materials id 583193

https://mdr.nims.go.jp/datasets/e653d5d5-931e-40c7-be7d-f918dc3da753

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6af9e142-86f0-4888-945f-374bd31c3c52/download) ([Detail](https://mdr.nims.go.jp/filesets/6af9e142-86f0-4888-945f-374bd31c3c52.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e5635b81-fced-4044-9be7-44ceb82e4ab5/download) ([Detail](https://mdr.nims.go.jp/filesets/e5635b81-fced-4044-9be7-44ceb82e4ab5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ef100435-3338-4f98-a264-c10b8a0fe920/download) ([Detail](https://mdr.nims.go.jp/filesets/ef100435-3338-4f98-a264-c10b8a0fe920.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a0ef3092-f185-453b-a982-926ce1f48361/download) ([Detail](https://mdr.nims.go.jp/filesets/a0ef3092-f185-453b-a982-926ce1f48361.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe6ec24b-017f-4af3-aee6-d8068e79f9bf/download) ([Detail](https://mdr.nims.go.jp/filesets/fe6ec24b-017f-4af3-aee6-d8068e79f9bf.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0b1a87f-286c-4fec-826b-5cefb75a3a13/download) ([Detail](https://mdr.nims.go.jp/filesets/e0b1a87f-286c-4fec-826b-5cefb75a3a13.md))

## Id

e653d5d5-931e-40c7-be7d-f918dc3da753

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-583193

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:42:12.240303Z

## Updated at

2023-05-14T09:59:09.773348Z

## Published at

2023-05-14T15:14:15.501624Z

## 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 Cs3PSe4 / Pnma (62) / materials id 583193
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs3PSe4 / Pnma (62)
    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: Cs3PSe4
  schema: not_defined
- subject: Pnma (62)
  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-583193/
  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: Cs3PSe4
  description: Cs3PSe4
  identifier: mp-583193

## Chemical composition

- identifier: mp-583193
  description: Cs3PSe4, Z=4

## Structure for specimen

- description: Cs3PSe4 / Pnma (62)
  category_description: Cs3PSe4 / Pnma (62)

## 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: 6af9e142-86f0-4888-945f-374bd31c3c52
  filename: band_structure.png
  content_type: image/png
  size: 35449
  md5: 14782f40cd080b477782b1aef809103e
- id: e5635b81-fced-4044-9be7-44ceb82e4ab5
  filename: projected_dos.png
  content_type: image/png
  size: 34755
  md5: 60ffd9ae68e3632dea0fc190a0ebf912
- id: ef100435-3338-4f98-a264-c10b8a0fe920
  filename: thermal_properties.png
  content_type: image/png
  size: 26557
  md5: d4bc33e51382815e0cdfaf8e2c49c021
- id: a0ef3092-f185-453b-a982-926ce1f48361
  filename: total_dos.png
  content_type: image/png
  size: 20434
  md5: bf9c0fd6daad391662a2f25c197279eb
- id: fe6ec24b-017f-4af3-aee6-d8068e79f9bf
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 32016
  md5: 2c96cee21b218894ce38ef545b43178f
- id: e0b1a87f-286c-4fec-826b-5cefb75a3a13
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 972
  md5: 4f48a994d608d5fef4c354b1cb3456f1

## Thumbnail

fileset_id: 6af9e142-86f0-4888-945f-374bd31c3c52
filename: band_structure.png