# Ab-initio phonon calculation for K3SO4F / I4/mcm (140) / materials id 557035

https://mdr.nims.go.jp/datasets/0f02e2ba-bad4-48a4-992d-9b44f737c323

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/a32842a8-9036-4b43-bb90-3cb03fe80d65/download) ([Detail](https://mdr.nims.go.jp/filesets/a32842a8-9036-4b43-bb90-3cb03fe80d65.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a1e35124-cca1-45f8-aa00-2f0f1b490ffe/download) ([Detail](https://mdr.nims.go.jp/filesets/a1e35124-cca1-45f8-aa00-2f0f1b490ffe.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6f019154-7a6b-4afd-a5b9-5cc6419508f6/download) ([Detail](https://mdr.nims.go.jp/filesets/6f019154-7a6b-4afd-a5b9-5cc6419508f6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7a0c4d42-7a2a-43f4-a6d9-2b5b914e6022/download) ([Detail](https://mdr.nims.go.jp/filesets/7a0c4d42-7a2a-43f4-a6d9-2b5b914e6022.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ee03452-1f32-424f-9d4e-3b450d6e8c84/download) ([Detail](https://mdr.nims.go.jp/filesets/6ee03452-1f32-424f-9d4e-3b450d6e8c84.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ead99fc8-6a06-4a70-a8e5-a6e0883153a8/download) ([Detail](https://mdr.nims.go.jp/filesets/ead99fc8-6a06-4a70-a8e5-a6e0883153a8.md))

## Id

0f02e2ba-bad4-48a4-992d-9b44f737c323

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-557035

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:03:39.677994Z

## Updated at

2023-05-14T09:54:30.323244Z

## Published at

2023-05-14T14:43:02.284132Z

## 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 K3SO4F / I4/mcm (140) / materials id 557035
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3SO4F / I4/mcm (140)
    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: K3SO4F
  schema: not_defined
- subject: I4/mcm (140)
  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-557035/
  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: K3SO4F
  description: K3SO4F
  identifier: mp-557035

## Chemical composition

- identifier: mp-557035
  description: K3SO4F, Z=4

## Structure for specimen

- description: K3SO4F / I4/mcm (140)
  category_description: K3SO4F / I4/mcm (140)

## 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: a32842a8-9036-4b43-bb90-3cb03fe80d65
  filename: band_structure.png
  content_type: image/png
  size: 39003
  md5: aac6ccef2a45e81495b8bfa9950b1bdb
- id: a1e35124-cca1-45f8-aa00-2f0f1b490ffe
  filename: projected_dos.png
  content_type: image/png
  size: 26934
  md5: efaed72d7be78bba848ae52419138778
- id: 6f019154-7a6b-4afd-a5b9-5cc6419508f6
  filename: thermal_properties.png
  content_type: image/png
  size: 26074
  md5: 34cfc49065db33b22a96bbe5d34da6aa
- id: 7a0c4d42-7a2a-43f4-a6d9-2b5b914e6022
  filename: total_dos.png
  content_type: image/png
  size: 20614
  md5: 1110428ce43e5c9f79c245a892e2ec7c
- id: 6ee03452-1f32-424f-9d4e-3b450d6e8c84
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15064
  md5: 6eba3fecb5b2e87877e7b9a89520cb1d
- id: ead99fc8-6a06-4a70-a8e5-a6e0883153a8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 888
  md5: 27aefe8e6f75e4ce90e6ad53971f7b0e

## Thumbnail

fileset_id: a32842a8-9036-4b43-bb90-3cb03fe80d65
filename: band_structure.png