# Ab-initio phonon calculation for ScAg(PSe3)2 / P-31c (163) / materials id 13383

https://mdr.nims.go.jp/datasets/418026cb-62a7-45ea-b9c0-91db7b8f0cb4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/b9e97eb4-ece7-4a60-91a6-d6c78ed92680/download) ([Detail](https://mdr.nims.go.jp/filesets/b9e97eb4-ece7-4a60-91a6-d6c78ed92680.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/471f0965-bac8-449b-9d65-681f1702ef48/download) ([Detail](https://mdr.nims.go.jp/filesets/471f0965-bac8-449b-9d65-681f1702ef48.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f45a0a44-29c3-4d65-9511-ca4352e557d4/download) ([Detail](https://mdr.nims.go.jp/filesets/f45a0a44-29c3-4d65-9511-ca4352e557d4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b7817681-f9d9-4d56-81be-65a59efa2e24/download) ([Detail](https://mdr.nims.go.jp/filesets/b7817681-f9d9-4d56-81be-65a59efa2e24.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/304b5544-1bb3-4da1-a3e9-40977e930bb6/download) ([Detail](https://mdr.nims.go.jp/filesets/304b5544-1bb3-4da1-a3e9-40977e930bb6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/daf0e89a-31aa-4cc8-a64a-013666d44cac/download) ([Detail](https://mdr.nims.go.jp/filesets/daf0e89a-31aa-4cc8-a64a-013666d44cac.md))

## Id

418026cb-62a7-45ea-b9c0-91db7b8f0cb4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-13383

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:11:29.786199Z

## Updated at

2023-05-14T09:32:34.653311Z

## Published at

2023-05-14T15:08:40.188885Z

## 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 ScAg(PSe3)2 / P-31c (163) / materials id
    13383
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ScAg(PSe3)2 / P-31c (163)
    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: ScAg(PSe3)2
  schema: not_defined
- subject: P-31c (163)
  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-13383/
  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: ScAg(PSe3)2
  description: ScAg(PSe3)2
  identifier: mp-13383

## Chemical composition

- identifier: mp-13383
  description: ScAg(PSe3)2, Z=2

## Structure for specimen

- description: ScAg(PSe3)2 / P-31c (163)
  category_description: ScAg(PSe3)2 / P-31c (163)

## 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: b9e97eb4-ece7-4a60-91a6-d6c78ed92680
  filename: band_structure.png
  content_type: image/png
  size: 53889
  md5: 46a2ec6b231c32bff4c315d25f013073
- id: 471f0965-bac8-449b-9d65-681f1702ef48
  filename: projected_dos.png
  content_type: image/png
  size: 28414
  md5: c051ea3f466df483bda1f1b680b38154
- id: f45a0a44-29c3-4d65-9511-ca4352e557d4
  filename: thermal_properties.png
  content_type: image/png
  size: 26836
  md5: b35441e2eaab5bee0275c938e76961c0
- id: b7817681-f9d9-4d56-81be-65a59efa2e24
  filename: total_dos.png
  content_type: image/png
  size: 21589
  md5: 9171f428ac586b20bb04cc3f3314fcf5
- id: 304b5544-1bb3-4da1-a3e9-40977e930bb6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 12232
  md5: d4708cfd38a4abb056c50aa364f843c3
- id: daf0e89a-31aa-4cc8-a64a-013666d44cac
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 5c10c97b735351638d3f70ebad7c14c2

## Thumbnail

fileset_id: b9e97eb4-ece7-4a60-91a6-d6c78ed92680
filename: band_structure.png