# Ab-initio phonon calculation for Na6Mg2C4SO16 / Fd-3m (227) / materials id 540866

https://mdr.nims.go.jp/datasets/57a2aee2-f954-4989-8169-8643e663792d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0c5d9578-3bff-411d-ab38-41344441ac68/download) ([Detail](https://mdr.nims.go.jp/filesets/0c5d9578-3bff-411d-ab38-41344441ac68.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/292feba8-e38c-452f-afe0-d355a3638a63/download) ([Detail](https://mdr.nims.go.jp/filesets/292feba8-e38c-452f-afe0-d355a3638a63.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/85023c2b-154b-4fa3-932f-93a4fc7982b9/download) ([Detail](https://mdr.nims.go.jp/filesets/85023c2b-154b-4fa3-932f-93a4fc7982b9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d8f0c5a0-d6a7-4720-8a7f-2b3d2c62fa1c/download) ([Detail](https://mdr.nims.go.jp/filesets/d8f0c5a0-d6a7-4720-8a7f-2b3d2c62fa1c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40fad55e-0f51-48f5-b6a1-042d40f44e71/download) ([Detail](https://mdr.nims.go.jp/filesets/40fad55e-0f51-48f5-b6a1-042d40f44e71.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5aa6fa05-c05f-48b6-a717-341b6b4f439f/download) ([Detail](https://mdr.nims.go.jp/filesets/5aa6fa05-c05f-48b6-a717-341b6b4f439f.md))

## Id

57a2aee2-f954-4989-8169-8643e663792d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-540866

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:39:01.154299Z

## Updated at

2023-05-14T09:52:33.202439Z

## Published at

2023-05-14T14:52:33.081086Z

## 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 Na6Mg2C4SO16 / Fd-3m (227) / materials id
    540866
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na6Mg2C4SO16 / Fd-3m (227)
    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: Na6Mg2C4SO16
  schema: not_defined
- subject: Fd-3m (227)
  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-540866/
  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: Na6Mg2C4SO16
  description: Na6Mg2C4SO16
  identifier: mp-540866

## Chemical composition

- identifier: mp-540866
  description: Na6Mg2C4SO16, Z=8

## Structure for specimen

- description: Na6Mg2C4SO16 / Fd-3m (227)
  category_description: Na6Mg2C4SO16 / Fd-3m (227)

## 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: 0c5d9578-3bff-411d-ab38-41344441ac68
  filename: band_structure.png
  content_type: image/png
  size: 28348
  md5: 69894e0fd024f81341e7db4f78983559
- id: 292feba8-e38c-452f-afe0-d355a3638a63
  filename: projected_dos.png
  content_type: image/png
  size: 28231
  md5: '095f3caabcae14f4453c732528574635'
- id: 85023c2b-154b-4fa3-932f-93a4fc7982b9
  filename: thermal_properties.png
  content_type: image/png
  size: 29806
  md5: 02cd048b88427d1ced7c4428c22cf122
- id: d8f0c5a0-d6a7-4720-8a7f-2b3d2c62fa1c
  filename: total_dos.png
  content_type: image/png
  size: 20503
  md5: f1a547ddc0c9d1c30f02f9da56afced5
- id: 40fad55e-0f51-48f5-b6a1-042d40f44e71
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 28140
  md5: d11dde3b71511df87906953f2bb02f39
- id: 5aa6fa05-c05f-48b6-a717-341b6b4f439f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1652
  md5: 729c2d1bf27671145cd19105573ff517

## Thumbnail

fileset_id: 0c5d9578-3bff-411d-ab38-41344441ac68
filename: band_structure.png