# Ab-initio phonon calculation for KCl / Fm-3m (225) / materials id 23193

https://mdr.nims.go.jp/datasets/b6d7ea66-8457-4262-96e9-0129a1d05951

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ca1322cf-87b7-44ff-b3f4-218fbdf914c7/download) ([Detail](https://mdr.nims.go.jp/filesets/ca1322cf-87b7-44ff-b3f4-218fbdf914c7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/574fc446-5ec8-453c-8591-4e90d8b94405/download) ([Detail](https://mdr.nims.go.jp/filesets/574fc446-5ec8-453c-8591-4e90d8b94405.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/761bf27e-32b0-44a7-8e05-aaa79f19f2e5/download) ([Detail](https://mdr.nims.go.jp/filesets/761bf27e-32b0-44a7-8e05-aaa79f19f2e5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/573a757e-18ee-4599-9dc2-511822ca27df/download) ([Detail](https://mdr.nims.go.jp/filesets/573a757e-18ee-4599-9dc2-511822ca27df.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a8f529d-b550-4363-9d9d-25d022ba7ad0/download) ([Detail](https://mdr.nims.go.jp/filesets/7a8f529d-b550-4363-9d9d-25d022ba7ad0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbae4513-c3ac-4488-853c-d405592081e7/download) ([Detail](https://mdr.nims.go.jp/filesets/bbae4513-c3ac-4488-853c-d405592081e7.md))

## Id

b6d7ea66-8457-4262-96e9-0129a1d05951

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23193

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:42:09.751337Z

## Updated at

2023-05-14T09:45:16.953099Z

## Published at

2023-05-14T14:35:50.299772Z

## 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 KCl / Fm-3m (225) / materials id 23193
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KCl / Fm-3m (225)
    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: KCl
  schema: not_defined
- subject: Fm-3m (225)
  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-23193/
  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: KCl
  description: KCl
  identifier: mp-23193

## Chemical composition

- identifier: mp-23193
  description: KCl, Z=4

## Structure for specimen

- description: KCl / Fm-3m (225)
  category_description: KCl / Fm-3m (225)

## 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: ca1322cf-87b7-44ff-b3f4-218fbdf914c7
  filename: band_structure.png
  content_type: image/png
  size: 28460
  md5: 26595a8dfe5b21b18d6e2bfdb7728cc1
- id: 574fc446-5ec8-453c-8591-4e90d8b94405
  filename: projected_dos.png
  content_type: image/png
  size: 29541
  md5: 0f0e7f955b9787a585a44f7e8df89764
- id: 761bf27e-32b0-44a7-8e05-aaa79f19f2e5
  filename: thermal_properties.png
  content_type: image/png
  size: 25742
  md5: 6af548d09f41d1335ec55fc987e537a8
- id: 573a757e-18ee-4599-9dc2-511822ca27df
  filename: total_dos.png
  content_type: image/png
  size: 19664
  md5: a64709a55b3c6c220ab4cc4cc96db97d
- id: 7a8f529d-b550-4363-9d9d-25d022ba7ad0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 1612
  md5: 2a1b7ac6728f308013783d07ecf02c1e
- id: bbae4513-c3ac-4488-853c-d405592081e7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 720
  md5: '0690a62eb09a9954e68162c956dd220b'

## Thumbnail

fileset_id: ca1322cf-87b7-44ff-b3f4-218fbdf914c7
filename: band_structure.png