# Ab-initio phonon calculation for Na4Al3Si3ClO12 / P-43n (218) / materials id 23145

https://mdr.nims.go.jp/datasets/c191b6f9-8353-48db-9ec5-ba9d31d89159

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/9f90ccb8-0e5c-4b80-aee2-803d7a776432/download) ([Detail](https://mdr.nims.go.jp/filesets/9f90ccb8-0e5c-4b80-aee2-803d7a776432.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/73d8168b-5efd-491c-94dd-d22f48bd6fe1/download) ([Detail](https://mdr.nims.go.jp/filesets/73d8168b-5efd-491c-94dd-d22f48bd6fe1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c226b404-d42d-4db3-b316-be62bfd98ad1/download) ([Detail](https://mdr.nims.go.jp/filesets/c226b404-d42d-4db3-b316-be62bfd98ad1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f5fe3034-b785-4540-87f9-f156d39e94a8/download) ([Detail](https://mdr.nims.go.jp/filesets/f5fe3034-b785-4540-87f9-f156d39e94a8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81adb3ee-1a62-4123-8d1b-fe40089b9691/download) ([Detail](https://mdr.nims.go.jp/filesets/81adb3ee-1a62-4123-8d1b-fe40089b9691.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bf3715c-7dd9-48fd-a0c6-8178b63065f4/download) ([Detail](https://mdr.nims.go.jp/filesets/2bf3715c-7dd9-48fd-a0c6-8178b63065f4.md))

## Id

c191b6f9-8353-48db-9ec5-ba9d31d89159

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23145

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:41:47.403764Z

## Updated at

2023-05-14T09:44:59.413914Z

## Published at

2023-05-14T14:35:47.275598Z

## 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 Na4Al3Si3ClO12 / P-43n (218) / materials
    id 23145
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na4Al3Si3ClO12 / 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: Na4Al3Si3ClO12
  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-23145/
  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: Na4Al3Si3ClO12
  description: Na4Al3Si3ClO12
  identifier: mp-23145

## Chemical composition

- identifier: mp-23145
  description: Na4Al3Si3ClO12, Z=2

## Structure for specimen

- description: Na4Al3Si3ClO12 / P-43n (218)
  category_description: Na4Al3Si3ClO12 / 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: 9f90ccb8-0e5c-4b80-aee2-803d7a776432
  filename: band_structure.png
  content_type: image/png
  size: 61560
  md5: 8977d41f504ea6cc44595d5402c3db07
- id: 73d8168b-5efd-491c-94dd-d22f48bd6fe1
  filename: projected_dos.png
  content_type: image/png
  size: 35550
  md5: 70e1fa59765e884df94a97ef453aeeb5
- id: c226b404-d42d-4db3-b316-be62bfd98ad1
  filename: thermal_properties.png
  content_type: image/png
  size: 29842
  md5: 55bed4a3cf4976b33c07aaf7a2aeab53
- id: f5fe3034-b785-4540-87f9-f156d39e94a8
  filename: total_dos.png
  content_type: image/png
  size: 24258
  md5: 856738d160a8bccc8ac92cb206bcd8c0
- id: 81adb3ee-1a62-4123-8d1b-fe40089b9691
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7336
  md5: 80ad2e90f28e0acb8dab5296f471cc2c
- id: 2bf3715c-7dd9-48fd-a0c6-8178b63065f4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1016
  md5: 54f0134e25e8b00eb9d17d0a5ec4d1ae

## Thumbnail

fileset_id: 9f90ccb8-0e5c-4b80-aee2-803d7a776432
filename: band_structure.png