# Ab-initio phonon calculation for Na8Al6Si6SO28 / P23 (195) / materials id 41734

https://mdr.nims.go.jp/datasets/c4166c1f-1a54-474e-8dfb-ac2cb36657de

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/8462bb84-d8cf-449f-b8d8-f7839aa52175/download) ([Detail](https://mdr.nims.go.jp/filesets/8462bb84-d8cf-449f-b8d8-f7839aa52175.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9e874f95-cff4-430a-8367-a66858b5c25c/download) ([Detail](https://mdr.nims.go.jp/filesets/9e874f95-cff4-430a-8367-a66858b5c25c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2aaffde3-1d4b-4b2f-af69-7526787fe957/download) ([Detail](https://mdr.nims.go.jp/filesets/2aaffde3-1d4b-4b2f-af69-7526787fe957.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/307054a8-5521-4aa8-8cb8-020255f5975a/download) ([Detail](https://mdr.nims.go.jp/filesets/307054a8-5521-4aa8-8cb8-020255f5975a.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c194c7d6-c71c-4e67-95dd-bbd822d4c7f4/download) ([Detail](https://mdr.nims.go.jp/filesets/c194c7d6-c71c-4e67-95dd-bbd822d4c7f4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60789085-8ac8-4f10-9578-3ff8eb48778d/download) ([Detail](https://mdr.nims.go.jp/filesets/60789085-8ac8-4f10-9578-3ff8eb48778d.md))

## Id

c4166c1f-1a54-474e-8dfb-ac2cb36657de

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-41734

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:27:45.165332Z

## Updated at

2023-05-14T09:50:23.478419Z

## Published at

2023-05-14T14:38:55.553645Z

## 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 Na8Al6Si6SO28 / P23 (195) / materials id
    41734
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na8Al6Si6SO28 / P23 (195)
    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: Na8Al6Si6SO28
  schema: not_defined
- subject: P23 (195)
  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-41734/
  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: Na8Al6Si6SO28
  description: Na8Al6Si6SO28
  identifier: mp-41734

## Chemical composition

- identifier: mp-41734
  description: Na8Al6Si6SO28, Z=1

## Structure for specimen

- description: Na8Al6Si6SO28 / P23 (195)
  category_description: Na8Al6Si6SO28 / P23 (195)

## 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: 8462bb84-d8cf-449f-b8d8-f7839aa52175
  filename: band_structure.png
  content_type: image/png
  size: 61556
  md5: f4da571adbcb44183febfc841c0dbca7
- id: 9e874f95-cff4-430a-8367-a66858b5c25c
  filename: projected_dos.png
  content_type: image/png
  size: 48471
  md5: 81a69858409b04c24b1949831f0fc140
- id: 2aaffde3-1d4b-4b2f-af69-7526787fe957
  filename: thermal_properties.png
  content_type: image/png
  size: 29228
  md5: dda2bed08b221158ac07a4fe5c7aedef
- id: 307054a8-5521-4aa8-8cb8-020255f5975a
  filename: total_dos.png
  content_type: image/png
  size: 26732
  md5: 6dc77ff6fd1cee3ba5a71cbc552f87c1
- id: c194c7d6-c71c-4e67-95dd-bbd822d4c7f4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14676
  md5: 37df8c8f0014d9104f289962b52f3765
- id: 60789085-8ac8-4f10-9578-3ff8eb48778d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1076
  md5: 3348d827fb2d9b42c4cc6530ef1c1b79

## Thumbnail

fileset_id: 8462bb84-d8cf-449f-b8d8-f7839aa52175
filename: band_structure.png