# Ab-initio phonon calculation for KAuBr4 / P2_1/c (14) / materials id 29694

https://mdr.nims.go.jp/datasets/754c52e0-b28c-44c4-b215-df3c1d007171

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2ee9e557-18f9-492a-b32a-2a6ae3ee707a/download) ([Detail](https://mdr.nims.go.jp/filesets/2ee9e557-18f9-492a-b32a-2a6ae3ee707a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4e210b29-69b7-420c-8cdf-70d95562715b/download) ([Detail](https://mdr.nims.go.jp/filesets/4e210b29-69b7-420c-8cdf-70d95562715b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4894b628-0f68-45c9-8eeb-19f15bbfd6ef/download) ([Detail](https://mdr.nims.go.jp/filesets/4894b628-0f68-45c9-8eeb-19f15bbfd6ef.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ee8260d7-364e-4e38-a46d-43c033cd52ab/download) ([Detail](https://mdr.nims.go.jp/filesets/ee8260d7-364e-4e38-a46d-43c033cd52ab.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2984ed71-294a-4b7d-8fb9-0728aa7e311a/download) ([Detail](https://mdr.nims.go.jp/filesets/2984ed71-294a-4b7d-8fb9-0728aa7e311a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82d85038-4194-4d2b-8068-d80925f8c014/download) ([Detail](https://mdr.nims.go.jp/filesets/82d85038-4194-4d2b-8068-d80925f8c014.md))

## Id

754c52e0-b28c-44c4-b215-df3c1d007171

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29694

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:10:55.197234Z

## Updated at

2023-05-14T09:50:49.506164Z

## Published at

2023-05-14T14:35:33.956647Z

## 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 KAuBr4 / P2_1/c (14) / materials id 29694
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KAuBr4 / P2_1/c (14)
    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: KAuBr4
  schema: not_defined
- subject: P2_1/c (14)
  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-29694/
  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: KAuBr4
  description: KAuBr4
  identifier: mp-29694

## Chemical composition

- identifier: mp-29694
  description: KAuBr4, Z=4

## Structure for specimen

- description: KAuBr4 / P2_1/c (14)
  category_description: KAuBr4 / P2_1/c (14)

## 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: 2ee9e557-18f9-492a-b32a-2a6ae3ee707a
  filename: band_structure.png
  content_type: image/png
  size: 59108
  md5: 1cbc3ce70ddd00169c922d2053f1b0ea
- id: 4e210b29-69b7-420c-8cdf-70d95562715b
  filename: projected_dos.png
  content_type: image/png
  size: 44942
  md5: 49f7e2aa55e66871697ff6d7f4e06bfc
- id: 4894b628-0f68-45c9-8eeb-19f15bbfd6ef
  filename: thermal_properties.png
  content_type: image/png
  size: 24852
  md5: 386675226cd85ed6893d20c204ff6e57
- id: ee8260d7-364e-4e38-a46d-43c033cd52ab
  filename: total_dos.png
  content_type: image/png
  size: 25143
  md5: 76ef25da6a89f4cd431987feef333709
- id: 2984ed71-294a-4b7d-8fb9-0728aa7e311a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 31480
  md5: 4624e606b1dd35d1b67c412e216a4e91
- id: 82d85038-4194-4d2b-8068-d80925f8c014
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: 8fc4aca86d14bc6d8f7f859e6714beeb

## Thumbnail

fileset_id: 2ee9e557-18f9-492a-b32a-2a6ae3ee707a
filename: band_structure.png