# Ab-initio phonon calculation for Na3Li4Th6F31 / P3c1 (158) / materials id 558769

https://mdr.nims.go.jp/datasets/06cd939b-69ba-4fbe-b985-f744b18c95bb

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/350483d1-b1f5-4307-bcad-fc470e284e2d/download) ([Detail](https://mdr.nims.go.jp/filesets/350483d1-b1f5-4307-bcad-fc470e284e2d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4405d9a9-e757-4a49-9a6c-34cb715601c5/download) ([Detail](https://mdr.nims.go.jp/filesets/4405d9a9-e757-4a49-9a6c-34cb715601c5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ab095e69-1e3b-43df-8805-906bb95607c4/download) ([Detail](https://mdr.nims.go.jp/filesets/ab095e69-1e3b-43df-8805-906bb95607c4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/01ec23b9-a4f7-4b64-927a-75fe03faa35e/download) ([Detail](https://mdr.nims.go.jp/filesets/01ec23b9-a4f7-4b64-927a-75fe03faa35e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e956e51-2124-4465-b2d0-51c6662453b1/download) ([Detail](https://mdr.nims.go.jp/filesets/5e956e51-2124-4465-b2d0-51c6662453b1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86d9a912-548d-458b-a78f-c61a9ccb0bfc/download) ([Detail](https://mdr.nims.go.jp/filesets/86d9a912-548d-458b-a78f-c61a9ccb0bfc.md))

## Id

06cd939b-69ba-4fbe-b985-f744b18c95bb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558769

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:11:33.046668Z

## Updated at

2023-05-14T09:57:40.917890Z

## Published at

2023-05-14T14:44:11.346008Z

## 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 Na3Li4Th6F31 / P3c1 (158) / materials id
    558769
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3Li4Th6F31 / P3c1 (158)
    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: Na3Li4Th6F31
  schema: not_defined
- subject: P3c1 (158)
  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-558769/
  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: Na3Li4Th6F31
  description: Na3Li4Th6F31
  identifier: mp-558769

## Chemical composition

- identifier: mp-558769
  description: Na3Li4Th6F31, Z=2

## Structure for specimen

- description: Na3Li4Th6F31 / P3c1 (158)
  category_description: Na3Li4Th6F31 / P3c1 (158)

## 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: 350483d1-b1f5-4307-bcad-fc470e284e2d
  filename: band_structure.png
  content_type: image/png
  size: 78740
  md5: 4b0a3db641a6f4fc2b9ae252fcf7f6e8
- id: 4405d9a9-e757-4a49-9a6c-34cb715601c5
  filename: projected_dos.png
  content_type: image/png
  size: 78656
  md5: '0921876b8d727f52fb64ed58682d955f'
- id: ab095e69-1e3b-43df-8805-906bb95607c4
  filename: thermal_properties.png
  content_type: image/png
  size: 26286
  md5: 979f1c1ffacb91d3f79cc586a120fe51
- id: 01ec23b9-a4f7-4b64-927a-75fe03faa35e
  filename: total_dos.png
  content_type: image/png
  size: 30332
  md5: 111f6a91b104d072ef1036cd4e7daebf
- id: 5e956e51-2124-4465-b2d0-51c6662453b1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 85724
  md5: 90859a6451fbc8db0758f5911c11c552
- id: 86d9a912-548d-458b-a78f-c61a9ccb0bfc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1528
  md5: a6347cb1fc163acff0a67ae4c7deb724

## Thumbnail

fileset_id: 350483d1-b1f5-4307-bcad-fc470e284e2d
filename: band_structure.png