# Ab-initio phonon calculation for Na10Zn4O9 / C2 (5) / materials id 36165

https://mdr.nims.go.jp/datasets/cf395caa-61d3-48cc-9a1f-6485d1d562c4

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2f3f4efb-a682-4306-9529-a491a057a12d/download) ([Detail](https://mdr.nims.go.jp/filesets/2f3f4efb-a682-4306-9529-a491a057a12d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f02196c8-a7c8-45c9-bf32-f705176b7e2c/download) ([Detail](https://mdr.nims.go.jp/filesets/f02196c8-a7c8-45c9-bf32-f705176b7e2c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6e7670db-a0bf-4971-bbcd-3e153b7df1f5/download) ([Detail](https://mdr.nims.go.jp/filesets/6e7670db-a0bf-4971-bbcd-3e153b7df1f5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/66cc1a08-41aa-400d-9527-5cfb476087e4/download) ([Detail](https://mdr.nims.go.jp/filesets/66cc1a08-41aa-400d-9527-5cfb476087e4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d258bb6e-172b-4496-b76c-ffe757632df6/download) ([Detail](https://mdr.nims.go.jp/filesets/d258bb6e-172b-4496-b76c-ffe757632df6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/742b2fd2-d360-4002-867e-deff90c38903/download) ([Detail](https://mdr.nims.go.jp/filesets/742b2fd2-d360-4002-867e-deff90c38903.md))

## Id

cf395caa-61d3-48cc-9a1f-6485d1d562c4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-36165

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:22:40.985418Z

## Updated at

2023-05-14T09:43:59.093256Z

## Published at

2023-05-14T15:14:38.414174Z

## 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 Na10Zn4O9 / C2 (5) / materials id 36165
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na10Zn4O9 / C2 (5)
    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: Na10Zn4O9
  schema: not_defined
- subject: C2 (5)
  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-36165/
  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: Na10Zn4O9
  description: Na10Zn4O9
  identifier: mp-36165

## Chemical composition

- identifier: mp-36165
  description: Na10Zn4O9, Z=4

## Structure for specimen

- description: Na10Zn4O9 / C2 (5)
  category_description: Na10Zn4O9 / C2 (5)

## 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: 2f3f4efb-a682-4306-9529-a491a057a12d
  filename: band_structure.png
  content_type: image/png
  size: 99503
  md5: edc8c276dbf34fa904c6e31a898e72d4
- id: f02196c8-a7c8-45c9-bf32-f705176b7e2c
  filename: projected_dos.png
  content_type: image/png
  size: 55743
  md5: d978264e553b86e5c3ad627b21c4f56d
- id: 6e7670db-a0bf-4971-bbcd-3e153b7df1f5
  filename: thermal_properties.png
  content_type: image/png
  size: 26105
  md5: 3e7fae5a2e9cd3b66b5e85b457d12f8c
- id: 66cc1a08-41aa-400d-9527-5cfb476087e4
  filename: total_dos.png
  content_type: image/png
  size: 31321
  md5: b543ec49e4259bffa03431fbcbe229c6
- id: d258bb6e-172b-4496-b76c-ffe757632df6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 124324
  md5: '09f31c6df46272c2bd2bc7a994fe554b'
- id: 742b2fd2-d360-4002-867e-deff90c38903
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1536
  md5: 696d1ef6c77e5d1e636d90fc2a06af75

## Thumbnail

fileset_id: 2f3f4efb-a682-4306-9529-a491a057a12d
filename: band_structure.png