# Ab-initio phonon calculation for Cs2SnF6 / P-3m1 (164) / materials id 7297

https://mdr.nims.go.jp/datasets/ff7040c6-b788-49ab-8ed6-a51ae97a2508

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/37c4e3b5-b0a5-4db0-bf33-040c4c54dcc5/download) ([Detail](https://mdr.nims.go.jp/filesets/37c4e3b5-b0a5-4db0-bf33-040c4c54dcc5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/68965c94-2efe-400e-b77a-d3bfd9e1064f/download) ([Detail](https://mdr.nims.go.jp/filesets/68965c94-2efe-400e-b77a-d3bfd9e1064f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e2601a1b-776c-4b22-8362-f9c7a63beb61/download) ([Detail](https://mdr.nims.go.jp/filesets/e2601a1b-776c-4b22-8362-f9c7a63beb61.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/822a41a2-d265-4476-b749-df0421f6dfbc/download) ([Detail](https://mdr.nims.go.jp/filesets/822a41a2-d265-4476-b749-df0421f6dfbc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54d36b60-76f9-4c85-bfdc-b15ab02e4cb2/download) ([Detail](https://mdr.nims.go.jp/filesets/54d36b60-76f9-4c85-bfdc-b15ab02e4cb2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c7aef66-a352-4914-b372-bd2b503dc89b/download) ([Detail](https://mdr.nims.go.jp/filesets/7c7aef66-a352-4914-b372-bd2b503dc89b.md))

## Id

ff7040c6-b788-49ab-8ed6-a51ae97a2508

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7297

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:15:55.126083Z

## Updated at

2023-05-14T09:54:31.351939Z

## Published at

2023-05-14T14:56:30.422810Z

## 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 Cs2SnF6 / P-3m1 (164) / materials id 7297
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2SnF6 / P-3m1 (164)
    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: Cs2SnF6
  schema: not_defined
- subject: P-3m1 (164)
  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-7297/
  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: Cs2SnF6
  description: Cs2SnF6
  identifier: mp-7297

## Chemical composition

- identifier: mp-7297
  description: Cs2SnF6, Z=1

## Structure for specimen

- description: Cs2SnF6 / P-3m1 (164)
  category_description: Cs2SnF6 / P-3m1 (164)

## 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: 37c4e3b5-b0a5-4db0-bf33-040c4c54dcc5
  filename: band_structure.png
  content_type: image/png
  size: 45529
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- id: 68965c94-2efe-400e-b77a-d3bfd9e1064f
  filename: projected_dos.png
  content_type: image/png
  size: 33782
  md5: 306d448449dd81b5e76abfa1111af24a
- id: e2601a1b-776c-4b22-8362-f9c7a63beb61
  filename: thermal_properties.png
  content_type: image/png
  size: 26214
  md5: d4e7971a73d1f60c58b29f3cbb6a471d
- id: 822a41a2-d265-4476-b749-df0421f6dfbc
  filename: total_dos.png
  content_type: image/png
  size: 24003
  md5: c19dcea3c3809f5dc51eb9b82cf1f1a3
- id: 54d36b60-76f9-4c85-bfdc-b15ab02e4cb2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 8772
  md5: 3922f581511c6ab05136b09e2d0ec158
- id: 7c7aef66-a352-4914-b372-bd2b503dc89b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 836
  md5: 92e6e17bc3f99de593eb496a0213e541

## Thumbnail

fileset_id: 37c4e3b5-b0a5-4db0-bf33-040c4c54dcc5
filename: band_structure.png