# Ab-initio phonon calculation for KAuSe / Cmcm (63) / materials id 9881

https://mdr.nims.go.jp/datasets/a94c2c7b-fcee-465b-9c84-3a9dd4d8d01d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/525e1833-d21e-4252-a6c2-7884931724bb/download) ([Detail](https://mdr.nims.go.jp/filesets/525e1833-d21e-4252-a6c2-7884931724bb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d3501e06-3e69-4531-9299-e97a9f7f04ce/download) ([Detail](https://mdr.nims.go.jp/filesets/d3501e06-3e69-4531-9299-e97a9f7f04ce.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f7c2f421-efe7-4132-acc0-df13614ef7e3/download) ([Detail](https://mdr.nims.go.jp/filesets/f7c2f421-efe7-4132-acc0-df13614ef7e3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fccf1555-5d01-4271-a086-e047fa75505a/download) ([Detail](https://mdr.nims.go.jp/filesets/fccf1555-5d01-4271-a086-e047fa75505a.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87b11280-d6ea-400c-8130-f88ecdcd2ab5/download) ([Detail](https://mdr.nims.go.jp/filesets/87b11280-d6ea-400c-8130-f88ecdcd2ab5.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/648a21be-06c0-4ee4-bc71-b6e9f05543e8/download) ([Detail](https://mdr.nims.go.jp/filesets/648a21be-06c0-4ee4-bc71-b6e9f05543e8.md))

## Id

a94c2c7b-fcee-465b-9c84-3a9dd4d8d01d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9881

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:10:38.134432Z

## Updated at

2023-05-14T10:02:39.237034Z

## Published at

2023-05-14T15:02:32.783892Z

## 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 KAuSe / Cmcm (63) / materials id 9881
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KAuSe / Cmcm (63)
    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: KAuSe
  schema: not_defined
- subject: Cmcm (63)
  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-9881/
  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: KAuSe
  description: KAuSe
  identifier: mp-9881

## Chemical composition

- identifier: mp-9881
  description: KAuSe, Z=4

## Structure for specimen

- description: KAuSe / Cmcm (63)
  category_description: KAuSe / Cmcm (63)

## 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: 525e1833-d21e-4252-a6c2-7884931724bb
  filename: band_structure.png
  content_type: image/png
  size: 54824
  md5: 85766e25dd0542fa1f1127e634c8e7a3
- id: d3501e06-3e69-4531-9299-e97a9f7f04ce
  filename: projected_dos.png
  content_type: image/png
  size: 35462
  md5: b9891986e9a459d18c90e71efeab1dfd
- id: f7c2f421-efe7-4132-acc0-df13614ef7e3
  filename: thermal_properties.png
  content_type: image/png
  size: 24729
  md5: 5a0d24d394ed890aa7284d6b31e190dd
- id: fccf1555-5d01-4271-a086-e047fa75505a
  filename: total_dos.png
  content_type: image/png
  size: 25374
  md5: d7715f01ddef7410484ac23a74e64bcb
- id: 87b11280-d6ea-400c-8130-f88ecdcd2ab5
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9428
  md5: 3c56aa06f180e1777596c62eb35e7b31
- id: 648a21be-06c0-4ee4-bc71-b6e9f05543e8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 800
  md5: 1af7f3500fa82dde06068e269f0052e7

## Thumbnail

fileset_id: 525e1833-d21e-4252-a6c2-7884931724bb
filename: band_structure.png