# Ab-initio phonon calculation for Na7Zr6F31 / R3 (146) / materials id 33872

https://mdr.nims.go.jp/datasets/8f98fe29-c5c8-4337-9635-43c665512b13

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/92cb33c0-950c-418a-af82-65012bf23d55/download) ([Detail](https://mdr.nims.go.jp/filesets/92cb33c0-950c-418a-af82-65012bf23d55.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e1b303c8-41b5-42eb-b55a-e4959808759a/download) ([Detail](https://mdr.nims.go.jp/filesets/e1b303c8-41b5-42eb-b55a-e4959808759a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/300e1cf0-a3e5-4e46-8f27-efa268c6c975/download) ([Detail](https://mdr.nims.go.jp/filesets/300e1cf0-a3e5-4e46-8f27-efa268c6c975.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6ca1360c-359f-4525-b391-ef40f2acf5b8/download) ([Detail](https://mdr.nims.go.jp/filesets/6ca1360c-359f-4525-b391-ef40f2acf5b8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcf7cf7c-b36f-49e3-994d-bafcfc4b6aef/download) ([Detail](https://mdr.nims.go.jp/filesets/dcf7cf7c-b36f-49e3-994d-bafcfc4b6aef.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85ae3e0c-cafd-469c-a442-cdd47fa6a2c7/download) ([Detail](https://mdr.nims.go.jp/filesets/85ae3e0c-cafd-469c-a442-cdd47fa6a2c7.md))

## Id

8f98fe29-c5c8-4337-9635-43c665512b13

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-33872

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:20:14.880822Z

## Updated at

2023-05-14T09:50:10.016601Z

## Published at

2023-05-14T14:38:03.161463Z

## 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 Na7Zr6F31 / R3 (146) / materials id 33872
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na7Zr6F31 / R3 (146)
    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: Na7Zr6F31
  schema: not_defined
- subject: R3 (146)
  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-33872/
  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: Na7Zr6F31
  description: Na7Zr6F31
  identifier: mp-33872

## Chemical composition

- identifier: mp-33872
  description: Na7Zr6F31, Z=3

## Structure for specimen

- description: Na7Zr6F31 / R3 (146)
  category_description: Na7Zr6F31 / R3 (146)

## 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: 92cb33c0-950c-418a-af82-65012bf23d55
  filename: band_structure.png
  content_type: image/png
  size: 57219
  md5: 7de6c5a4566642ffa899279776ede761
- id: e1b303c8-41b5-42eb-b55a-e4959808759a
  filename: projected_dos.png
  content_type: image/png
  size: 60758
  md5: bcc83e5ac9fc8424050a6558465b4237
- id: 300e1cf0-a3e5-4e46-8f27-efa268c6c975
  filename: thermal_properties.png
  content_type: image/png
  size: 28809
  md5: 0043b89c15f7718362425c57b9accb50
- id: 6ca1360c-359f-4525-b391-ef40f2acf5b8
  filename: total_dos.png
  content_type: image/png
  size: 30284
  md5: 1033b83793b3c6485e79711d12f2b928
- id: dcf7cf7c-b36f-49e3-994d-bafcfc4b6aef
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 117888
  md5: b449ea5f3b9dbb8467dd7c53968e15ab
- id: 85ae3e0c-cafd-469c-a442-cdd47fa6a2c7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 2280
  md5: 7fd690a594e9669104cd6760f86e1df3

## Thumbnail

fileset_id: 92cb33c0-950c-418a-af82-65012bf23d55
filename: band_structure.png