# Ab-initio phonon calculation for KAuSe2 / P4/mbm (127) / materials id 29138

https://mdr.nims.go.jp/datasets/8dfd838f-562c-4ded-ad44-8b84d91e2c43

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3343ca3c-bd55-4ffc-b236-4ce901d20e1c/download) ([Detail](https://mdr.nims.go.jp/filesets/3343ca3c-bd55-4ffc-b236-4ce901d20e1c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/501f9db8-530d-4256-8f59-5aba47f3a715/download) ([Detail](https://mdr.nims.go.jp/filesets/501f9db8-530d-4256-8f59-5aba47f3a715.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7d93b60a-c213-4906-b5d0-2b1bc488a0aa/download) ([Detail](https://mdr.nims.go.jp/filesets/7d93b60a-c213-4906-b5d0-2b1bc488a0aa.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fd14f55f-945d-47b0-906f-37b1d8e3e7b8/download) ([Detail](https://mdr.nims.go.jp/filesets/fd14f55f-945d-47b0-906f-37b1d8e3e7b8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3e23770-dcfb-4a8c-afbb-18712aecb2d6/download) ([Detail](https://mdr.nims.go.jp/filesets/b3e23770-dcfb-4a8c-afbb-18712aecb2d6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/810b6905-d916-4752-ab44-555dfb37bd30/download) ([Detail](https://mdr.nims.go.jp/filesets/810b6905-d916-4752-ab44-555dfb37bd30.md))

## Id

8dfd838f-562c-4ded-ad44-8b84d91e2c43

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29138

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:06:41.805031Z

## Updated at

2023-05-14T09:48:11.020482Z

## Published at

2023-05-14T14:51:23.710510Z

## 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 KAuSe2 / P4/mbm (127) / materials id 29138
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KAuSe2 / P4/mbm (127)
    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: KAuSe2
  schema: not_defined
- subject: P4/mbm (127)
  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-29138/
  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: KAuSe2
  description: KAuSe2
  identifier: mp-29138

## Chemical composition

- identifier: mp-29138
  description: KAuSe2, Z=2

## Structure for specimen

- description: KAuSe2 / P4/mbm (127)
  category_description: KAuSe2 / P4/mbm (127)

## 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: 3343ca3c-bd55-4ffc-b236-4ce901d20e1c
  filename: band_structure.png
  content_type: image/png
  size: 56674
  md5: 1257ff09266b3c3463d069ab490d1033
- id: 501f9db8-530d-4256-8f59-5aba47f3a715
  filename: projected_dos.png
  content_type: image/png
  size: 40175
  md5: af9b169c56f87d6bd0406cd44dc58aa5
- id: 7d93b60a-c213-4906-b5d0-2b1bc488a0aa
  filename: thermal_properties.png
  content_type: image/png
  size: 26557
  md5: b0332a8e1ef7bbba5d7eadb198a41b48
- id: fd14f55f-945d-47b0-906f-37b1d8e3e7b8
  filename: total_dos.png
  content_type: image/png
  size: 23417
  md5: c705ad17c0bfc2d229ff8f4f13b80f98
- id: b3e23770-dcfb-4a8c-afbb-18712aecb2d6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6764
  md5: bf0a0f303e14b4f41602b0b7bff72e62
- id: 810b6905-d916-4752-ab44-555dfb37bd30
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 796
  md5: e0caca15220d162b387b1df7ef48fdb5

## Thumbnail

fileset_id: 3343ca3c-bd55-4ffc-b236-4ce901d20e1c
filename: band_structure.png