# Ab-initio phonon calculation for KAg2PS4 / I-42m (121) / materials id 12532

https://mdr.nims.go.jp/datasets/d3cd6b49-6d35-4ba5-b4a3-8c79c1afcd1a

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/93da717c-9882-4991-941f-5f793f85a422/download) ([Detail](https://mdr.nims.go.jp/filesets/93da717c-9882-4991-941f-5f793f85a422.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4ae1186b-8bad-435d-90b2-68deacd24b33/download) ([Detail](https://mdr.nims.go.jp/filesets/4ae1186b-8bad-435d-90b2-68deacd24b33.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ca85595f-7ac7-455f-ab47-9a3f35084a26/download) ([Detail](https://mdr.nims.go.jp/filesets/ca85595f-7ac7-455f-ab47-9a3f35084a26.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/66229b84-e5ea-4c9b-a17d-6be515457143/download) ([Detail](https://mdr.nims.go.jp/filesets/66229b84-e5ea-4c9b-a17d-6be515457143.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e92cf941-b331-4624-9268-797063384a12/download) ([Detail](https://mdr.nims.go.jp/filesets/e92cf941-b331-4624-9268-797063384a12.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03aa3388-c02b-43cc-8bec-09f9d4b3149f/download) ([Detail](https://mdr.nims.go.jp/filesets/03aa3388-c02b-43cc-8bec-09f9d4b3149f.md))

## Id

d3cd6b49-6d35-4ba5-b4a3-8c79c1afcd1a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-12532

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:09:36.951894Z

## Updated at

2023-05-14T09:40:34.532685Z

## Published at

2023-05-14T15:08:24.395025Z

## 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 KAg2PS4 / I-42m (121) / materials id 12532
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KAg2PS4 / I-42m (121)
    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: KAg2PS4
  schema: not_defined
- subject: I-42m (121)
  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-12532/
  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: KAg2PS4
  description: KAg2PS4
  identifier: mp-12532

## Chemical composition

- identifier: mp-12532
  description: KAg2PS4, Z=2

## Structure for specimen

- description: KAg2PS4 / I-42m (121)
  category_description: KAg2PS4 / I-42m (121)

## 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: 93da717c-9882-4991-941f-5f793f85a422
  filename: band_structure.png
  content_type: image/png
  size: 52374
  md5: a7e5b786a02d668e3a081ff24a556441
- id: 4ae1186b-8bad-435d-90b2-68deacd24b33
  filename: projected_dos.png
  content_type: image/png
  size: 33856
  md5: c10b7509403c17231f2d54b7afee6041
- id: ca85595f-7ac7-455f-ab47-9a3f35084a26
  filename: thermal_properties.png
  content_type: image/png
  size: 25435
  md5: b17c6d4c95924dc44b067971046c8d10
- id: 66229b84-e5ea-4c9b-a17d-6be515457143
  filename: total_dos.png
  content_type: image/png
  size: 24519
  md5: 5b7dcd3c2a57a8f9da65177fde2a7576
- id: e92cf941-b331-4624-9268-797063384a12
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11188
  md5: 3291e8ceb0851cd1eb91338674dfff45
- id: 03aa3388-c02b-43cc-8bec-09f9d4b3149f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 880
  md5: 6e410bf2ab7c3ed4ca493c64b2ceb42f

## Thumbnail

fileset_id: 93da717c-9882-4991-941f-5f793f85a422
filename: band_structure.png