# Ab-initio phonon calculation for AlF3 / P4/nmm (129) / materials id 1323

https://mdr.nims.go.jp/datasets/8c35a02d-5eb4-4bb6-ba41-6eefbda8e21d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/c3010436-f527-4feb-8585-ba295eb52638/download) ([Detail](https://mdr.nims.go.jp/filesets/c3010436-f527-4feb-8585-ba295eb52638.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c1172460-451c-4c96-ad15-4cad222300a9/download) ([Detail](https://mdr.nims.go.jp/filesets/c1172460-451c-4c96-ad15-4cad222300a9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/11aa53fc-fac6-48a3-b3b8-0fc8d5f3d66a/download) ([Detail](https://mdr.nims.go.jp/filesets/11aa53fc-fac6-48a3-b3b8-0fc8d5f3d66a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8af6b232-816a-44d6-949d-fccbe92c2d13/download) ([Detail](https://mdr.nims.go.jp/filesets/8af6b232-816a-44d6-949d-fccbe92c2d13.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d35bdfac-bbfb-4fc5-b19b-bcfbccfbf36a/download) ([Detail](https://mdr.nims.go.jp/filesets/d35bdfac-bbfb-4fc5-b19b-bcfbccfbf36a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4ee6eb3-a187-4a78-ab7f-597ad979942d/download) ([Detail](https://mdr.nims.go.jp/filesets/f4ee6eb3-a187-4a78-ab7f-597ad979942d.md))

## Id

8c35a02d-5eb4-4bb6-ba41-6eefbda8e21d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-1323

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:11:08.703180Z

## Updated at

2023-05-14T09:32:11.402837Z

## Published at

2023-05-14T15:08:37.435370Z

## 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 AlF3 / P4/nmm (129) / materials id 1323
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AlF3 / 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: AlF3
  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-1323/
  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: AlF3
  description: AlF3
  identifier: mp-1323

## Chemical composition

- identifier: mp-1323
  description: AlF3, Z=16

## Structure for specimen

- description: AlF3 / P4/nmm (129)
  category_description: AlF3 / 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: c3010436-f527-4feb-8585-ba295eb52638
  filename: band_structure.png
  content_type: image/png
  size: 118234
  md5: 8fda1bda673139114f57a25159a4be14
- id: c1172460-451c-4c96-ad15-4cad222300a9
  filename: projected_dos.png
  content_type: image/png
  size: 75839
  md5: 86895242a0ef36132e8ab13f27604d1f
- id: 11aa53fc-fac6-48a3-b3b8-0fc8d5f3d66a
  filename: thermal_properties.png
  content_type: image/png
  size: 27111
  md5: 3ffe8188dbd6ecb24b4a2e3d01d182c1
- id: 8af6b232-816a-44d6-949d-fccbe92c2d13
  filename: total_dos.png
  content_type: image/png
  size: 26992
  md5: '088809ab63eeb5e92a262b37f83923c0'
- id: d35bdfac-bbfb-4fc5-b19b-bcfbccfbf36a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 38788
  md5: '0498a6e2c2bb00f785f3136329d97737'
- id: f4ee6eb3-a187-4a78-ab7f-597ad979942d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1088
  md5: 5c1c967706ec3d87a93818fd4b5857eb

## Thumbnail

fileset_id: c3010436-f527-4feb-8585-ba295eb52638
filename: band_structure.png