# Ab-initio phonon calculation for ThBrN / P4/nmm (129) / materials id 28066

https://mdr.nims.go.jp/datasets/6d2ac375-eb98-469c-adea-9fcd471a0e26

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/ab1c2078-ae7a-4533-8a5f-611d0738dd60/download) ([Detail](https://mdr.nims.go.jp/filesets/ab1c2078-ae7a-4533-8a5f-611d0738dd60.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7472f76b-32ab-4eaa-82ad-61e739245e35/download) ([Detail](https://mdr.nims.go.jp/filesets/7472f76b-32ab-4eaa-82ad-61e739245e35.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1d33ad7d-f9d0-470d-8c96-6548e2628c7e/download) ([Detail](https://mdr.nims.go.jp/filesets/1d33ad7d-f9d0-470d-8c96-6548e2628c7e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6a3934a4-2a59-40a9-b505-c2c79c634f7f/download) ([Detail](https://mdr.nims.go.jp/filesets/6a3934a4-2a59-40a9-b505-c2c79c634f7f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fbaac41-8d4d-429c-a7c7-932044f03248/download) ([Detail](https://mdr.nims.go.jp/filesets/3fbaac41-8d4d-429c-a7c7-932044f03248.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c867dd9-cf00-4a62-a39f-527ce507e617/download) ([Detail](https://mdr.nims.go.jp/filesets/9c867dd9-cf00-4a62-a39f-527ce507e617.md))

## Id

6d2ac375-eb98-469c-adea-9fcd471a0e26

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28066

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:57:32.957027Z

## Updated at

2023-05-14T09:46:25.206390Z

## Published at

2023-05-14T14:49:53.786339Z

## 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 ThBrN / P4/nmm (129) / materials id 28066
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ThBrN / P4/nmm (129)
    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: ThBrN
  schema: not_defined
- subject: P4/nmm (129)
  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-28066/
  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: ThBrN
  description: ThBrN
  identifier: mp-28066

## Chemical composition

- identifier: mp-28066
  description: ThBrN, Z=2

## Structure for specimen

- description: ThBrN / P4/nmm (129)
  category_description: ThBrN / P4/nmm (129)

## 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: ab1c2078-ae7a-4533-8a5f-611d0738dd60
  filename: band_structure.png
  content_type: image/png
  size: 51937
  md5: 94c236be69bbb30eda459479c1351b3b
- id: 7472f76b-32ab-4eaa-82ad-61e739245e35
  filename: projected_dos.png
  content_type: image/png
  size: 28717
  md5: b6a2f99dd6b5235073a89c2776b81a02
- id: 1d33ad7d-f9d0-470d-8c96-6548e2628c7e
  filename: thermal_properties.png
  content_type: image/png
  size: 26538
  md5: 857f99030b014bed67b34f1e4056b777
- id: 6a3934a4-2a59-40a9-b505-c2c79c634f7f
  filename: total_dos.png
  content_type: image/png
  size: 21467
  md5: 29a15dfc51aaa5e0f102ad8fb837c80d
- id: 3fbaac41-8d4d-429c-a7c7-932044f03248
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5764
  md5: 4426b67c57859b283fe5a1df1ec9f0e3
- id: 9c867dd9-cf00-4a62-a39f-527ce507e617
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 772
  md5: ee3612df44e92f4721c40ba885140be1

## Thumbnail

fileset_id: ab1c2078-ae7a-4533-8a5f-611d0738dd60
filename: band_structure.png