# Ab-initio phonon calculation for Na3GeSe3 / P2_1/c (14) / materials id 18411

https://mdr.nims.go.jp/datasets/d7fa2473-03b2-424c-9a79-ec8b19f82113

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1da4a9e3-cd5b-4774-a091-8671a2a763c0/download) ([Detail](https://mdr.nims.go.jp/filesets/1da4a9e3-cd5b-4774-a091-8671a2a763c0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2f2171a7-67b0-4e6f-b14f-99f73de8ffb0/download) ([Detail](https://mdr.nims.go.jp/filesets/2f2171a7-67b0-4e6f-b14f-99f73de8ffb0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/089967cb-791c-4327-9733-860ed12bb678/download) ([Detail](https://mdr.nims.go.jp/filesets/089967cb-791c-4327-9733-860ed12bb678.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ab72abd0-9c45-4382-b297-ef292fd0f584/download) ([Detail](https://mdr.nims.go.jp/filesets/ab72abd0-9c45-4382-b297-ef292fd0f584.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5091e7d7-30cd-47b6-9b35-38c3730c0e81/download) ([Detail](https://mdr.nims.go.jp/filesets/5091e7d7-30cd-47b6-9b35-38c3730c0e81.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b01e9325-85c1-4c64-84d1-9cb483f25e0d/download) ([Detail](https://mdr.nims.go.jp/filesets/b01e9325-85c1-4c64-84d1-9cb483f25e0d.md))

## Id

d7fa2473-03b2-424c-9a79-ec8b19f82113

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18411

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:31:47.954039Z

## Updated at

2023-05-14T09:41:17.879699Z

## Published at

2023-05-14T15:11:52.444640Z

## 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 Na3GeSe3 / P2_1/c (14) / materials id 18411
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3GeSe3 / P2_1/c (14)
    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: Na3GeSe3
  schema: not_defined
- subject: P2_1/c (14)
  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-18411/
  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: Na3GeSe3
  description: Na3GeSe3
  identifier: mp-18411

## Chemical composition

- identifier: mp-18411
  description: Na3GeSe3, Z=4

## Structure for specimen

- description: Na3GeSe3 / P2_1/c (14)
  category_description: Na3GeSe3 / P2_1/c (14)

## 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: 1da4a9e3-cd5b-4774-a091-8671a2a763c0
  filename: band_structure.png
  content_type: image/png
  size: 75024
  md5: 746a6c8608edd2ad72933c12fc4edcec
- id: 2f2171a7-67b0-4e6f-b14f-99f73de8ffb0
  filename: projected_dos.png
  content_type: image/png
  size: 46496
  md5: 627b2af319f6171b36d48ed58cc386ff
- id: '089967cb-791c-4327-9733-860ed12bb678'
  filename: thermal_properties.png
  content_type: image/png
  size: 25142
  md5: c73533d0c1554bb93b05248272a74bce
- id: ab72abd0-9c45-4382-b297-ef292fd0f584
  filename: total_dos.png
  content_type: image/png
  size: 27547
  md5: d2d670a0447654656f13a27150ae9fce
- id: 5091e7d7-30cd-47b6-9b35-38c3730c0e81
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 44940
  md5: cefc33a07b91f265201df35b26cf4625
- id: b01e9325-85c1-4c64-84d1-9cb483f25e0d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1084
  md5: a40a3943664e8f609cebe783ed9cdffd

## Thumbnail

fileset_id: 1da4a9e3-cd5b-4774-a091-8671a2a763c0
filename: band_structure.png