# Ab-initio phonon calculation for Na2MgSiO4 / Pc (7) / materials id 6406

https://mdr.nims.go.jp/datasets/a0f46339-687f-4d36-9d03-20d5e099fb80

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5650a725-30e2-42ae-8304-e5e762ce0e37/download) ([Detail](https://mdr.nims.go.jp/filesets/5650a725-30e2-42ae-8304-e5e762ce0e37.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/97445a80-7d1a-499b-a8ae-65031a91e2eb/download) ([Detail](https://mdr.nims.go.jp/filesets/97445a80-7d1a-499b-a8ae-65031a91e2eb.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/01a77473-d5d6-4389-a75d-9200ef604057/download) ([Detail](https://mdr.nims.go.jp/filesets/01a77473-d5d6-4389-a75d-9200ef604057.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5fc81843-2b3a-4507-8160-64d87a394d56/download) ([Detail](https://mdr.nims.go.jp/filesets/5fc81843-2b3a-4507-8160-64d87a394d56.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66fbd60e-696b-4918-b49d-c12ee6b03348/download) ([Detail](https://mdr.nims.go.jp/filesets/66fbd60e-696b-4918-b49d-c12ee6b03348.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8905eb0-8fdf-41f3-b86f-3f65ba8e6305/download) ([Detail](https://mdr.nims.go.jp/filesets/e8905eb0-8fdf-41f3-b86f-3f65ba8e6305.md))

## Id

a0f46339-687f-4d36-9d03-20d5e099fb80

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6406

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:53:47.263940Z

## Updated at

2023-05-14T09:58:48.442828Z

## Published at

2023-05-14T14:48:11.232326Z

## 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 Na2MgSiO4 / Pc (7) / materials id 6406
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na2MgSiO4 / Pc (7)
    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: Na2MgSiO4
  schema: not_defined
- subject: Pc (7)
  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-6406/
  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: Na2MgSiO4
  description: Na2MgSiO4
  identifier: mp-6406

## Chemical composition

- identifier: mp-6406
  description: Na2MgSiO4, Z=2

## Structure for specimen

- description: Na2MgSiO4 / Pc (7)
  category_description: Na2MgSiO4 / Pc (7)

## 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: 5650a725-30e2-42ae-8304-e5e762ce0e37
  filename: band_structure.png
  content_type: image/png
  size: 77740
  md5: dbabbe3209a0822b59af90b9a4ad6daa
- id: 97445a80-7d1a-499b-a8ae-65031a91e2eb
  filename: projected_dos.png
  content_type: image/png
  size: 59722
  md5: f16cc71f792f929e59b23b62fb9e1dbc
- id: 01a77473-d5d6-4389-a75d-9200ef604057
  filename: thermal_properties.png
  content_type: image/png
  size: 27277
  md5: 96b1125909f17b1a88c54a390a8d6267
- id: 5fc81843-2b3a-4507-8160-64d87a394d56
  filename: total_dos.png
  content_type: image/png
  size: 27081
  md5: b0eebabfe3e47ab3221c0719ae705637
- id: 66fbd60e-696b-4918-b49d-c12ee6b03348
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 60580
  md5: a68973efc2f2198fd9d4683b5f1bd6ff
- id: e8905eb0-8fdf-41f3-b86f-3f65ba8e6305
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: '01954b7f2f5219017e9727d6f3d35c89'

## Thumbnail

fileset_id: 5650a725-30e2-42ae-8304-e5e762ce0e37
filename: band_structure.png