# Ab-initio phonon calculation for BiBrO / P4/nmm (129) / materials id 23072

https://mdr.nims.go.jp/datasets/46bfe3b1-9baa-4143-a7dc-840d0f523ba9

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/2cc0cfb0-7f1d-40de-9377-3e348092a2c5/download) ([Detail](https://mdr.nims.go.jp/filesets/2cc0cfb0-7f1d-40de-9377-3e348092a2c5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d77b6257-7f5b-4ab4-8edc-3dc553b0f5bc/download) ([Detail](https://mdr.nims.go.jp/filesets/d77b6257-7f5b-4ab4-8edc-3dc553b0f5bc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c1fc4f7d-e40b-4688-9cc1-b0d6a166fa7f/download) ([Detail](https://mdr.nims.go.jp/filesets/c1fc4f7d-e40b-4688-9cc1-b0d6a166fa7f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e5538ba4-993f-4cad-a118-0f1cf49f926d/download) ([Detail](https://mdr.nims.go.jp/filesets/e5538ba4-993f-4cad-a118-0f1cf49f926d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7147f2e3-5ba9-4d26-995c-87c8e8d893a5/download) ([Detail](https://mdr.nims.go.jp/filesets/7147f2e3-5ba9-4d26-995c-87c8e8d893a5.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecff08ac-702a-48b0-8ad3-6ac892db2ba0/download) ([Detail](https://mdr.nims.go.jp/filesets/ecff08ac-702a-48b0-8ad3-6ac892db2ba0.md))

## Id

46bfe3b1-9baa-4143-a7dc-840d0f523ba9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23072

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:41:06.924640Z

## Updated at

2023-05-14T09:44:45.024839Z

## Published at

2023-05-14T14:35:42.600448Z

## 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 BiBrO / P4/nmm (129) / materials id 23072
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BiBrO / 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: BiBrO
  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-23072/
  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: BiBrO
  description: BiBrO
  identifier: mp-23072

## Chemical composition

- identifier: mp-23072
  description: BiBrO, Z=2

## Structure for specimen

- description: BiBrO / P4/nmm (129)
  category_description: BiBrO / 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: 2cc0cfb0-7f1d-40de-9377-3e348092a2c5
  filename: band_structure.png
  content_type: image/png
  size: 56049
  md5: 4833cb9792c7afc1201f6b15dad5e5ec
- id: d77b6257-7f5b-4ab4-8edc-3dc553b0f5bc
  filename: projected_dos.png
  content_type: image/png
  size: 28819
  md5: 859fe0466c141422b452cf0fcb38a4c6
- id: c1fc4f7d-e40b-4688-9cc1-b0d6a166fa7f
  filename: thermal_properties.png
  content_type: image/png
  size: 27053
  md5: c8ce1830df64c37fbf02a6f4e13f8ba9
- id: e5538ba4-993f-4cad-a118-0f1cf49f926d
  filename: total_dos.png
  content_type: image/png
  size: 21100
  md5: 83726a7870de92c4ecfb0a431c3531fe
- id: 7147f2e3-5ba9-4d26-995c-87c8e8d893a5
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5676
  md5: 4af2ff0173acfd9811eba26c9492848d
- id: ecff08ac-702a-48b0-8ad3-6ac892db2ba0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 768
  md5: 21243964d4243be3064c01002b4bf23c

## Thumbnail

fileset_id: 2cc0cfb0-7f1d-40de-9377-3e348092a2c5
filename: band_structure.png