# Ab-initio phonon calculation for Cs2KAgF6 / Fm-3m (225) / materials id 13687

https://mdr.nims.go.jp/datasets/bced3d03-dc4c-48dc-9fe1-8d1ab4b30be9

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/db8e6d53-5f69-432a-91bf-0e1f3e0a58f4/download) ([Detail](https://mdr.nims.go.jp/filesets/db8e6d53-5f69-432a-91bf-0e1f3e0a58f4.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2f423d51-82fa-4d86-87cd-c17512b93143/download) ([Detail](https://mdr.nims.go.jp/filesets/2f423d51-82fa-4d86-87cd-c17512b93143.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4b62523d-723a-47ce-844e-a82ca76484b4/download) ([Detail](https://mdr.nims.go.jp/filesets/4b62523d-723a-47ce-844e-a82ca76484b4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/52fb5e61-ed85-4199-9705-92677c52a767/download) ([Detail](https://mdr.nims.go.jp/filesets/52fb5e61-ed85-4199-9705-92677c52a767.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b04c3db4-2d3c-432a-a75f-524e289fc229/download) ([Detail](https://mdr.nims.go.jp/filesets/b04c3db4-2d3c-432a-a75f-524e289fc229.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bd105d5-00d6-4f37-b7fc-287271bd51f4/download) ([Detail](https://mdr.nims.go.jp/filesets/1bd105d5-00d6-4f37-b7fc-287271bd51f4.md))

## Id

bced3d03-dc4c-48dc-9fe1-8d1ab4b30be9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-13687

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:12:10.087611Z

## Updated at

2023-05-14T09:33:27.407007Z

## Published at

2023-05-14T15:08:45.047774Z

## 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 Cs2KAgF6 / Fm-3m (225) / materials id 13687
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2KAgF6 / 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: Cs2KAgF6
  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-13687/
  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: Cs2KAgF6
  description: Cs2KAgF6
  identifier: mp-13687

## Chemical composition

- identifier: mp-13687
  description: Cs2KAgF6, Z=4

## Structure for specimen

- description: Cs2KAgF6 / Fm-3m (225)
  category_description: Cs2KAgF6 / 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: db8e6d53-5f69-432a-91bf-0e1f3e0a58f4
  filename: band_structure.png
  content_type: image/png
  size: 42365
  md5: 48dca6870a5267d338b71eed0f5571a3
- id: 2f423d51-82fa-4d86-87cd-c17512b93143
  filename: projected_dos.png
  content_type: image/png
  size: 35111
  md5: 1a403d4da915f74c15494b71a4de7d55
- id: 4b62523d-723a-47ce-844e-a82ca76484b4
  filename: thermal_properties.png
  content_type: image/png
  size: 26730
  md5: 8352703114665d8ebc08b976329cc83b
- id: 52fb5e61-ed85-4199-9705-92677c52a767
  filename: total_dos.png
  content_type: image/png
  size: 22050
  md5: 613075c89bd294477d310424b2a49b25
- id: b04c3db4-2d3c-432a-a75f-524e289fc229
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 2368
  md5: ed2ce59e0691e7b540dd1b2602f6e4ab
- id: 1bd105d5-00d6-4f37-b7fc-287271bd51f4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 840
  md5: a893485df3de850733f972d27afd0c75

## Thumbnail

fileset_id: db8e6d53-5f69-432a-91bf-0e1f3e0a58f4
filename: band_structure.png