# Ab-initio phonon calculation for GaAsO4 / P3_121 (152) / materials id 3996

https://mdr.nims.go.jp/datasets/23bc73de-fbe0-48c8-8d98-529972c0b1e4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/f21bbc3a-8dca-43da-9175-4beb5e39a056/download) ([Detail](https://mdr.nims.go.jp/filesets/f21bbc3a-8dca-43da-9175-4beb5e39a056.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/fbdcc04d-cef2-481c-8cbe-f1d00dcc8b5f/download) ([Detail](https://mdr.nims.go.jp/filesets/fbdcc04d-cef2-481c-8cbe-f1d00dcc8b5f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5c71b8e2-f848-486c-9597-c7329175b61a/download) ([Detail](https://mdr.nims.go.jp/filesets/5c71b8e2-f848-486c-9597-c7329175b61a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7cc6a07b-2d10-4147-b31a-c58b97ef543b/download) ([Detail](https://mdr.nims.go.jp/filesets/7cc6a07b-2d10-4147-b31a-c58b97ef543b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/592f7d84-fe34-4a9a-849c-fcb80941117d/download) ([Detail](https://mdr.nims.go.jp/filesets/592f7d84-fe34-4a9a-849c-fcb80941117d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/906ea147-79fc-4462-8664-6270452ede24/download) ([Detail](https://mdr.nims.go.jp/filesets/906ea147-79fc-4462-8664-6270452ede24.md))

## Id

23bc73de-fbe0-48c8-8d98-529972c0b1e4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3996

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:26:32.529119Z

## Updated at

2023-05-14T09:49:22.703531Z

## Published at

2023-05-14T14:38:46.380751Z

## 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 GaAsO4 / P3_121 (152) / materials id 3996
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for GaAsO4 / 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: GaAsO4
  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-3996/
  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: GaAsO4
  description: GaAsO4
  identifier: mp-3996

## Chemical composition

- identifier: mp-3996
  description: GaAsO4, Z=3

## Structure for specimen

- description: GaAsO4 / P3_121 (152)
  category_description: GaAsO4 / 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: f21bbc3a-8dca-43da-9175-4beb5e39a056
  filename: band_structure.png
  content_type: image/png
  size: 63491
  md5: 2d5414bc0ce8260d20ac2b126c055e39
- id: fbdcc04d-cef2-481c-8cbe-f1d00dcc8b5f
  filename: projected_dos.png
  content_type: image/png
  size: 35719
  md5: b7f24cfe8591bcfb877cafeba6947f01
- id: 5c71b8e2-f848-486c-9597-c7329175b61a
  filename: thermal_properties.png
  content_type: image/png
  size: 26941
  md5: 117460300a64b4f903f2c98b2b5e4462
- id: 7cc6a07b-2d10-4147-b31a-c58b97ef543b
  filename: total_dos.png
  content_type: image/png
  size: 22759
  md5: 3a2bd0f896cd31588b3da6d700d3cfe3
- id: 592f7d84-fe34-4a9a-849c-fcb80941117d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15616
  md5: a94062f534564f364fbf5155f5975bdc
- id: 906ea147-79fc-4462-8664-6270452ede24
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: 9e3f1cecaab066a8929f44b82e7cf67b

## Thumbnail

fileset_id: f21bbc3a-8dca-43da-9175-4beb5e39a056
filename: band_structure.png