# Ab-initio phonon calculation for BAsO4 / P3_121 (152) / materials id 11654

https://mdr.nims.go.jp/datasets/f1c78c93-b45a-4290-8263-0470cb570356

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/3023e6eb-c03f-4d33-bd58-904e97bae9c9/download) ([Detail](https://mdr.nims.go.jp/filesets/3023e6eb-c03f-4d33-bd58-904e97bae9c9.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/22728e77-788b-4e86-b58c-851c2802197c/download) ([Detail](https://mdr.nims.go.jp/filesets/22728e77-788b-4e86-b58c-851c2802197c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/eccb028e-ac00-4c79-8101-671ad51c41a2/download) ([Detail](https://mdr.nims.go.jp/filesets/eccb028e-ac00-4c79-8101-671ad51c41a2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7e6a3d65-bceb-4080-bf13-a68d96b33b50/download) ([Detail](https://mdr.nims.go.jp/filesets/7e6a3d65-bceb-4080-bf13-a68d96b33b50.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6aad1833-60d4-40c4-82fc-ab3298941978/download) ([Detail](https://mdr.nims.go.jp/filesets/6aad1833-60d4-40c4-82fc-ab3298941978.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cb97fc3-0171-4855-aa2d-1946b83c5903/download) ([Detail](https://mdr.nims.go.jp/filesets/9cb97fc3-0171-4855-aa2d-1946b83c5903.md))

## Id

f1c78c93-b45a-4290-8263-0470cb570356

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-11654

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:06:57.126068Z

## Updated at

2023-05-14T09:33:49.513954Z

## Published at

2023-05-14T15:08:01.791745Z

## 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 / P3_121 (152) / materials id 11654
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BAsO4 / P3_121 (152)
    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: P3_121 (152)
  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-11654/
  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-11654

## Chemical composition

- identifier: mp-11654
  description: BAsO4, Z=3

## Structure for specimen

- description: BAsO4 / P3_121 (152)
  category_description: BAsO4 / P3_121 (152)

## 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: 3023e6eb-c03f-4d33-bd58-904e97bae9c9
  filename: band_structure.png
  content_type: image/png
  size: 78200
  md5: 3f18405cde42097fe9c52697bd92a8ec
- id: 22728e77-788b-4e86-b58c-851c2802197c
  filename: projected_dos.png
  content_type: image/png
  size: 49912
  md5: 2ada20f924944eb506bec45cc53a10a7
- id: eccb028e-ac00-4c79-8101-671ad51c41a2
  filename: thermal_properties.png
  content_type: image/png
  size: 28663
  md5: beaf4a89971a6d75d197f0eea5bf84e9
- id: 7e6a3d65-bceb-4080-bf13-a68d96b33b50
  filename: total_dos.png
  content_type: image/png
  size: 27665
  md5: 4cf078edfdf1cdbb74740f89bf14ccde
- id: 6aad1833-60d4-40c4-82fc-ab3298941978
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16052
  md5: f6c14ef36ab3fde28f2ca84c0a374a14
- id: 9cb97fc3-0171-4855-aa2d-1946b83c5903
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: a67104d9c4733a3d0899c5c2d388ed45

## Thumbnail

fileset_id: 3023e6eb-c03f-4d33-bd58-904e97bae9c9
filename: band_structure.png