# Ab-initio phonon calculation for Na4Al3Si3BrO12 / P-43n (218) / materials id 23147

https://mdr.nims.go.jp/datasets/bbeb337e-a8b6-487a-984f-390738032f38

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/07312b43-cf25-4faf-8c67-04a0c9a7e237/download) ([Detail](https://mdr.nims.go.jp/filesets/07312b43-cf25-4faf-8c67-04a0c9a7e237.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/095c8676-4522-44a0-be12-ea47f5e53250/download) ([Detail](https://mdr.nims.go.jp/filesets/095c8676-4522-44a0-be12-ea47f5e53250.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c6695766-af92-467f-8612-7559c82578d8/download) ([Detail](https://mdr.nims.go.jp/filesets/c6695766-af92-467f-8612-7559c82578d8.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d1c30745-3675-43a5-aa66-829afcafdefa/download) ([Detail](https://mdr.nims.go.jp/filesets/d1c30745-3675-43a5-aa66-829afcafdefa.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/944de173-9eb2-4e36-a3eb-7e8972ece001/download) ([Detail](https://mdr.nims.go.jp/filesets/944de173-9eb2-4e36-a3eb-7e8972ece001.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f76aca52-b0cd-4a00-89b6-6e59ead09c12/download) ([Detail](https://mdr.nims.go.jp/filesets/f76aca52-b0cd-4a00-89b6-6e59ead09c12.md))

## Id

bbeb337e-a8b6-487a-984f-390738032f38

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23147

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:41:50.020771Z

## Updated at

2023-05-14T09:45:00.871183Z

## Published at

2023-05-14T14:35:47.590815Z

## 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 Na4Al3Si3BrO12 / P-43n (218) / materials
    id 23147
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na4Al3Si3BrO12 / P-43n (218)
    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: Na4Al3Si3BrO12
  schema: not_defined
- subject: P-43n (218)
  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-23147/
  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: Na4Al3Si3BrO12
  description: Na4Al3Si3BrO12
  identifier: mp-23147

## Chemical composition

- identifier: mp-23147
  description: Na4Al3Si3BrO12, Z=2

## Structure for specimen

- description: Na4Al3Si3BrO12 / P-43n (218)
  category_description: Na4Al3Si3BrO12 / P-43n (218)

## 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: 07312b43-cf25-4faf-8c67-04a0c9a7e237
  filename: band_structure.png
  content_type: image/png
  size: 62473
  md5: 309be03ffb157f4bad63ce5af077e876
- id: '095c8676-4522-44a0-be12-ea47f5e53250'
  filename: projected_dos.png
  content_type: image/png
  size: 33279
  md5: f658f1b1d321a27087a73f6e74452226
- id: c6695766-af92-467f-8612-7559c82578d8
  filename: thermal_properties.png
  content_type: image/png
  size: 28856
  md5: 904c9ec40f175404121c1528045fdab4
- id: d1c30745-3675-43a5-aa66-829afcafdefa
  filename: total_dos.png
  content_type: image/png
  size: 21606
  md5: bfc8c12da7466f68acc8191a5865d560
- id: 944de173-9eb2-4e36-a3eb-7e8972ece001
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7364
  md5: e22b43d980fb4815f6e46daedfca6a5b
- id: f76aca52-b0cd-4a00-89b6-6e59ead09c12
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1016
  md5: e3747c2d2f8665fe7ff9a128eb659a65

## Thumbnail

fileset_id: 07312b43-cf25-4faf-8c67-04a0c9a7e237
filename: band_structure.png