# Ab-initio phonon calculation for SrBrF / P4/nmm (129) / materials id 23024

https://mdr.nims.go.jp/datasets/341bc509-f5f4-4854-acdb-9166a94d8c81

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2ebe1f0e-fd60-4965-a7b8-3c124104cd06/download) ([Detail](https://mdr.nims.go.jp/filesets/2ebe1f0e-fd60-4965-a7b8-3c124104cd06.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f232a993-09fe-491d-b3b3-f97c173996b0/download) ([Detail](https://mdr.nims.go.jp/filesets/f232a993-09fe-491d-b3b3-f97c173996b0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f1482087-1f68-4d73-b91a-9f98e2e4aa6d/download) ([Detail](https://mdr.nims.go.jp/filesets/f1482087-1f68-4d73-b91a-9f98e2e4aa6d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e945e8c8-0c03-4048-bf30-52a299c1ba80/download) ([Detail](https://mdr.nims.go.jp/filesets/e945e8c8-0c03-4048-bf30-52a299c1ba80.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76737b6c-4801-4d2a-bbfb-503c3236a84c/download) ([Detail](https://mdr.nims.go.jp/filesets/76737b6c-4801-4d2a-bbfb-503c3236a84c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/980def86-e381-4ec3-a5f9-bddcd1953a60/download) ([Detail](https://mdr.nims.go.jp/filesets/980def86-e381-4ec3-a5f9-bddcd1953a60.md))

## Id

341bc509-f5f4-4854-acdb-9166a94d8c81

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23024

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:40:34.121064Z

## Updated at

2023-05-14T09:44:07.540633Z

## Published at

2023-05-14T15:15:27.751742Z

## 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 SrBrF / P4/nmm (129) / materials id 23024
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrBrF / 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: SrBrF
  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-23024/
  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: SrBrF
  description: SrBrF
  identifier: mp-23024

## Chemical composition

- identifier: mp-23024
  description: SrBrF, Z=2

## Structure for specimen

- description: SrBrF / P4/nmm (129)
  category_description: SrBrF / 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: 2ebe1f0e-fd60-4965-a7b8-3c124104cd06
  filename: band_structure.png
  content_type: image/png
  size: 60108
  md5: c4ec30e0a6c6dcc442e44411a2569426
- id: f232a993-09fe-491d-b3b3-f97c173996b0
  filename: projected_dos.png
  content_type: image/png
  size: 36124
  md5: f0ceaf7313d9d3b747dff844a923bff4
- id: f1482087-1f68-4d73-b91a-9f98e2e4aa6d
  filename: thermal_properties.png
  content_type: image/png
  size: 26997
  md5: fc680542fef621ffb3325249ec5a8cf6
- id: e945e8c8-0c03-4048-bf30-52a299c1ba80
  filename: total_dos.png
  content_type: image/png
  size: 24125
  md5: 4544d99904f8d676a6e61a6828883207
- id: 76737b6c-4801-4d2a-bbfb-503c3236a84c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5548
  md5: b164b5247f833ec1f75746bbaba04e9e
- id: 980def86-e381-4ec3-a5f9-bddcd1953a60
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 772
  md5: acabe0d4735259c17c85e388cce36b47

## Thumbnail

fileset_id: 2ebe1f0e-fd60-4965-a7b8-3c124104cd06
filename: band_structure.png