# Ab-initio phonon calculation for AlPO4 / P6_422 (181) / materials id 560151

https://mdr.nims.go.jp/datasets/ad1f40e8-df36-48cb-bb0e-ee61ea8ca310

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3f07c049-d42f-4da6-a91b-77e071749b9a/download) ([Detail](https://mdr.nims.go.jp/filesets/3f07c049-d42f-4da6-a91b-77e071749b9a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/49dc1ca4-9b0a-4be6-9474-fb2295a1204e/download) ([Detail](https://mdr.nims.go.jp/filesets/49dc1ca4-9b0a-4be6-9474-fb2295a1204e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b3c2243e-c1b9-4ee8-870d-4df2f6529e0b/download) ([Detail](https://mdr.nims.go.jp/filesets/b3c2243e-c1b9-4ee8-870d-4df2f6529e0b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/47a48090-e83a-43b1-9574-be30567652ba/download) ([Detail](https://mdr.nims.go.jp/filesets/47a48090-e83a-43b1-9574-be30567652ba.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b0cf02c-90e0-47b1-89ad-f335d2f47e88/download) ([Detail](https://mdr.nims.go.jp/filesets/8b0cf02c-90e0-47b1-89ad-f335d2f47e88.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a4efd12-92b3-41f0-b61d-b244d13dc740/download) ([Detail](https://mdr.nims.go.jp/filesets/3a4efd12-92b3-41f0-b61d-b244d13dc740.md))

## Id

ad1f40e8-df36-48cb-bb0e-ee61ea8ca310

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560151

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:17:35.249000Z

## Updated at

2023-05-14T09:50:01.375100Z

## Published at

2023-05-14T14:45:23.165660Z

## 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 AlPO4 / P6_422 (181) / materials id 560151
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AlPO4 / P6_422 (181)
    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: AlPO4
  schema: not_defined
- subject: P6_422 (181)
  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-560151/
  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: AlPO4
  description: AlPO4
  identifier: mp-560151

## Chemical composition

- identifier: mp-560151
  description: AlPO4, Z=3

## Structure for specimen

- description: AlPO4 / P6_422 (181)
  category_description: AlPO4 / P6_422 (181)

## 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: 3f07c049-d42f-4da6-a91b-77e071749b9a
  filename: band_structure.png
  content_type: image/png
  size: 80032
  md5: da7f081f23f9df4e31a750ff5e2b4c47
- id: 49dc1ca4-9b0a-4be6-9474-fb2295a1204e
  filename: projected_dos.png
  content_type: image/png
  size: 34364
  md5: 8a44cdbe8e6ded9676d26cec30942581
- id: b3c2243e-c1b9-4ee8-870d-4df2f6529e0b
  filename: thermal_properties.png
  content_type: image/png
  size: 28857
  md5: 199c35b9cd3bf0827029f36b85936ea5
- id: 47a48090-e83a-43b1-9574-be30567652ba
  filename: total_dos.png
  content_type: image/png
  size: 24911
  md5: d9e72bdb40078c6e0cb6a0b1a7f832e4
- id: 8b0cf02c-90e0-47b1-89ad-f335d2f47e88
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9136
  md5: 7a6e8226e218d0d0561cc2b5e6e7717b
- id: 3a4efd12-92b3-41f0-b61d-b244d13dc740
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 912
  md5: 3eba4de0b45b48a2e544166861ecb0d0

## Thumbnail

fileset_id: 3f07c049-d42f-4da6-a91b-77e071749b9a
filename: band_structure.png