# Ab-initio phonon calculation for BAsO4 / I-4 (82) / materials id 3277

https://mdr.nims.go.jp/datasets/20e76913-b841-475e-9e6f-1d20000b3274

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/1e7b9fd6-e5d8-4108-a65b-dfe2972831f5/download) ([Detail](https://mdr.nims.go.jp/filesets/1e7b9fd6-e5d8-4108-a65b-dfe2972831f5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7432d912-b23a-4834-af64-b33da674543a/download) ([Detail](https://mdr.nims.go.jp/filesets/7432d912-b23a-4834-af64-b33da674543a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f498bb37-0595-482b-b051-7d8331b5633d/download) ([Detail](https://mdr.nims.go.jp/filesets/f498bb37-0595-482b-b051-7d8331b5633d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/583cd425-e635-46a8-9e01-cbcf375ded7f/download) ([Detail](https://mdr.nims.go.jp/filesets/583cd425-e635-46a8-9e01-cbcf375ded7f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/243e99ec-a049-469a-9f0f-4269c509cbab/download) ([Detail](https://mdr.nims.go.jp/filesets/243e99ec-a049-469a-9f0f-4269c509cbab.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71f87f92-0324-4836-a5e0-b4365dcb8771/download) ([Detail](https://mdr.nims.go.jp/filesets/71f87f92-0324-4836-a5e0-b4365dcb8771.md))

## Id

20e76913-b841-475e-9e6f-1d20000b3274

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3277

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:19:05.288345Z

## Updated at

2023-05-14T09:49:13.460823Z

## Published at

2023-05-14T14:37:54.690499Z

## 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 BAsO4 / I-4 (82) / materials id 3277
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BAsO4 / I-4 (82)
    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: BAsO4
  schema: not_defined
- subject: I-4 (82)
  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-3277/
  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: BAsO4
  description: BAsO4
  identifier: mp-3277

## Chemical composition

- identifier: mp-3277
  description: BAsO4, Z=2

## Structure for specimen

- description: BAsO4 / I-4 (82)
  category_description: BAsO4 / I-4 (82)

## 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: 1e7b9fd6-e5d8-4108-a65b-dfe2972831f5
  filename: band_structure.png
  content_type: image/png
  size: 54534
  md5: 22dcd77e669aabe095e4ef4c2554078b
- id: 7432d912-b23a-4834-af64-b33da674543a
  filename: projected_dos.png
  content_type: image/png
  size: 33225
  md5: fcc5570a839f4683cad617912e4db729
- id: f498bb37-0595-482b-b051-7d8331b5633d
  filename: thermal_properties.png
  content_type: image/png
  size: 28580
  md5: 509569e5b40015e33b52700fabfb1a88
- id: 583cd425-e635-46a8-9e01-cbcf375ded7f
  filename: total_dos.png
  content_type: image/png
  size: 22972
  md5: 313fd759f9f712d958cf24c44c7ffe4e
- id: 243e99ec-a049-469a-9f0f-4269c509cbab
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10892
  md5: f2d291944353bda33ce1ce8cb4f67f0e
- id: 71f87f92-0324-4836-a5e0-b4365dcb8771
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 836
  md5: 767574c9bdaeb7771f7ac79cfa57773c

## Thumbnail

fileset_id: 1e7b9fd6-e5d8-4108-a65b-dfe2972831f5
filename: band_structure.png