# Ab-initio phonon calculation for KLiSO4 / P31c (159) / materials id 6800

https://mdr.nims.go.jp/datasets/677e7eb1-74ce-4f55-b61e-2ffefccf16f3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0a8a8a73-7641-4c74-a190-7622aa1fc57f/download) ([Detail](https://mdr.nims.go.jp/filesets/0a8a8a73-7641-4c74-a190-7622aa1fc57f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b91f67f9-6310-4a06-907d-ae5b9799a7c5/download) ([Detail](https://mdr.nims.go.jp/filesets/b91f67f9-6310-4a06-907d-ae5b9799a7c5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0f4c8c07-b705-4e0d-a764-6895981b04a2/download) ([Detail](https://mdr.nims.go.jp/filesets/0f4c8c07-b705-4e0d-a764-6895981b04a2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b4fc03bd-2a45-4d12-ae4e-f1a273ce05c6/download) ([Detail](https://mdr.nims.go.jp/filesets/b4fc03bd-2a45-4d12-ae4e-f1a273ce05c6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9579871-9c56-4320-b270-1bf07fe4a2cd/download) ([Detail](https://mdr.nims.go.jp/filesets/f9579871-9c56-4320-b270-1bf07fe4a2cd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ea25721-a490-49d4-bd14-ef03f61c4a2b/download) ([Detail](https://mdr.nims.go.jp/filesets/5ea25721-a490-49d4-bd14-ef03f61c4a2b.md))

## Id

677e7eb1-74ce-4f55-b61e-2ffefccf16f3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6800

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:06:08.391180Z

## Updated at

2023-05-14T09:58:06.869556Z

## Published at

2023-05-14T14:54:49.038014Z

## 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 KLiSO4 / P31c (159) / materials id 6800
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KLiSO4 / P31c (159)
    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: KLiSO4
  schema: not_defined
- subject: P31c (159)
  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-6800/
  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: KLiSO4
  description: KLiSO4
  identifier: mp-6800

## Chemical composition

- identifier: mp-6800
  description: KLiSO4, Z=2

## Structure for specimen

- description: KLiSO4 / P31c (159)
  category_description: KLiSO4 / P31c (159)

## 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: 0a8a8a73-7641-4c74-a190-7622aa1fc57f
  filename: band_structure.png
  content_type: image/png
  size: 46570
  md5: 73caa30ad7d814d267d9fa6362556982
- id: b91f67f9-6310-4a06-907d-ae5b9799a7c5
  filename: projected_dos.png
  content_type: image/png
  size: 31995
  md5: 40c29fd544ff156f13c18ceb0cdafba4
- id: 0f4c8c07-b705-4e0d-a764-6895981b04a2
  filename: thermal_properties.png
  content_type: image/png
  size: 27267
  md5: 447beca84692683be71f5c6bdf575d72
- id: b4fc03bd-2a45-4d12-ae4e-f1a273ce05c6
  filename: total_dos.png
  content_type: image/png
  size: 19682
  md5: 9837bac1d8c0127d9512a10571428fcd
- id: f9579871-9c56-4320-b270-1bf07fe4a2cd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24112
  md5: 6c899941c45041ab8a44a09e317694ef
- id: 5ea25721-a490-49d4-bd14-ef03f61c4a2b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 936
  md5: 307772f66f7b4973a126acc0038a73af

## Thumbnail

fileset_id: 0a8a8a73-7641-4c74-a190-7622aa1fc57f
filename: band_structure.png