# Ab-initio phonon calculation for Ba3Al2F12 / Pnnm (58) / materials id 3361

https://mdr.nims.go.jp/datasets/ed60e888-65e4-4dd5-864e-a354eeb79f2a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/10d49739-6a6c-4f7b-a636-c727c2868775/download) ([Detail](https://mdr.nims.go.jp/filesets/10d49739-6a6c-4f7b-a636-c727c2868775.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c5230c78-0937-4c11-a8d6-f865675fb136/download) ([Detail](https://mdr.nims.go.jp/filesets/c5230c78-0937-4c11-a8d6-f865675fb136.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2cdcfe97-0c75-4c01-8559-7c1f657c93b6/download) ([Detail](https://mdr.nims.go.jp/filesets/2cdcfe97-0c75-4c01-8559-7c1f657c93b6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a9df41de-d993-46d3-b3f2-19ae2093e4a4/download) ([Detail](https://mdr.nims.go.jp/filesets/a9df41de-d993-46d3-b3f2-19ae2093e4a4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/263f8608-103f-4bf1-941f-1730630532d4/download) ([Detail](https://mdr.nims.go.jp/filesets/263f8608-103f-4bf1-941f-1730630532d4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dccfec3a-cc5b-4a06-90c8-66dd8bd4f622/download) ([Detail](https://mdr.nims.go.jp/filesets/dccfec3a-cc5b-4a06-90c8-66dd8bd4f622.md))

## Id

ed60e888-65e4-4dd5-864e-a354eeb79f2a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3361

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:19:55.959120Z

## Updated at

2023-05-14T09:49:54.798802Z

## Published at

2023-05-14T14:38:01.010119Z

## 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 Ba3Al2F12 / Pnnm (58) / materials id 3361
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba3Al2F12 / Pnnm (58)
    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: Ba3Al2F12
  schema: not_defined
- subject: Pnnm (58)
  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-3361/
  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: Ba3Al2F12
  description: Ba3Al2F12
  identifier: mp-3361

## Chemical composition

- identifier: mp-3361
  description: Ba3Al2F12, Z=4

## Structure for specimen

- description: Ba3Al2F12 / Pnnm (58)
  category_description: Ba3Al2F12 / Pnnm (58)

## 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: 10d49739-6a6c-4f7b-a636-c727c2868775
  filename: band_structure.png
  content_type: image/png
  size: 91321
  md5: a4392da0a8b50869aa88ded100202a79
- id: c5230c78-0937-4c11-a8d6-f865675fb136
  filename: projected_dos.png
  content_type: image/png
  size: 64137
  md5: 861630ff3a83b599c412559e733311d6
- id: 2cdcfe97-0c75-4c01-8559-7c1f657c93b6
  filename: thermal_properties.png
  content_type: image/png
  size: 28226
  md5: 44d230d9e2f04541ad76aa51dfbf7e18
- id: a9df41de-d993-46d3-b3f2-19ae2093e4a4
  filename: total_dos.png
  content_type: image/png
  size: 30862
  md5: b20f7baae93d2b561c112dd20acf7625
- id: 263f8608-103f-4bf1-941f-1730630532d4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 71200
  md5: 1a6a2f0ac164aeaf371f158429cbfe3e
- id: dccfec3a-cc5b-4a06-90c8-66dd8bd4f622
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1240
  md5: 05613b131075646eada28e792465190f

## Thumbnail

fileset_id: 10d49739-6a6c-4f7b-a636-c727c2868775
filename: band_structure.png