# Ab-initio phonon calculation for Cs2ICl6F / Fm-3m (225) / materials id 989516

https://mdr.nims.go.jp/datasets/64599fbe-2b21-423b-87cf-930960cdf440

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/a49b704c-56c6-4953-97ac-d411c50538d6/download) ([Detail](https://mdr.nims.go.jp/filesets/a49b704c-56c6-4953-97ac-d411c50538d6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a1afd43b-4ced-4151-84dc-d8c54ccb89c7/download) ([Detail](https://mdr.nims.go.jp/filesets/a1afd43b-4ced-4151-84dc-d8c54ccb89c7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/52cf2f44-8e13-404d-98b5-572879305d87/download) ([Detail](https://mdr.nims.go.jp/filesets/52cf2f44-8e13-404d-98b5-572879305d87.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a1903aa3-0cf3-4d47-919d-0b6b2b32b15f/download) ([Detail](https://mdr.nims.go.jp/filesets/a1903aa3-0cf3-4d47-919d-0b6b2b32b15f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfa019eb-3548-46ff-8266-2a650ab93ab4/download) ([Detail](https://mdr.nims.go.jp/filesets/cfa019eb-3548-46ff-8266-2a650ab93ab4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e3827b5-a549-4ab4-9038-76b17dbb15c6/download) ([Detail](https://mdr.nims.go.jp/filesets/9e3827b5-a549-4ab4-9038-76b17dbb15c6.md))

## Id

64599fbe-2b21-423b-87cf-930960cdf440

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-989516

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:10:55.561177Z

## Updated at

2023-05-14T10:02:43.441915Z

## Published at

2023-05-14T15:02:50.748665Z

## 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 Cs2ICl6F / Fm-3m (225) / materials id 989516
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2ICl6F / 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: Cs2ICl6F
  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-989516/
  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: Cs2ICl6F
  description: Cs2ICl6F
  identifier: mp-989516

## Chemical composition

- identifier: mp-989516
  description: Cs2ICl6F, Z=4

## Structure for specimen

- description: Cs2ICl6F / Fm-3m (225)
  category_description: Cs2ICl6F / 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: a49b704c-56c6-4953-97ac-d411c50538d6
  filename: band_structure.png
  content_type: image/png
  size: 30377
  md5: e1b3fe74d560871736e075d1e32998d3
- id: a1afd43b-4ced-4151-84dc-d8c54ccb89c7
  filename: projected_dos.png
  content_type: image/png
  size: 31194
  md5: e1cfe7746838a25ded63d11986799dc6
- id: 52cf2f44-8e13-404d-98b5-572879305d87
  filename: thermal_properties.png
  content_type: image/png
  size: 26562
  md5: ef243537c534d7c3d4136e5d77137bed
- id: a1903aa3-0cf3-4d47-919d-0b6b2b32b15f
  filename: total_dos.png
  content_type: image/png
  size: 22461
  md5: f99c3c8aeda654b49795eaa6999943da
- id: cfa019eb-3548-46ff-8266-2a650ab93ab4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 2332
  md5: 19c0e4d7be36039d9fe0d4dfb49cbb5e
- id: 9e3827b5-a549-4ab4-9038-76b17dbb15c6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 832
  md5: a6dc1de19443da4171d96a55dfe7def6

## Thumbnail

fileset_id: a49b704c-56c6-4953-97ac-d411c50538d6
filename: band_structure.png