# Ab-initio phonon calculation for CsK2PdF5 / P4/mbm (127) / materials id 8959

https://mdr.nims.go.jp/datasets/6b554958-b77b-486e-9c78-3828fab2275a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/01cbd4e1-8c69-4ce2-a76d-52d52dbd86af/download) ([Detail](https://mdr.nims.go.jp/filesets/01cbd4e1-8c69-4ce2-a76d-52d52dbd86af.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/963f2b16-573a-4891-afe0-6f8c7060f7d1/download) ([Detail](https://mdr.nims.go.jp/filesets/963f2b16-573a-4891-afe0-6f8c7060f7d1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/81b2c936-626c-4c71-a374-fba08549fcb7/download) ([Detail](https://mdr.nims.go.jp/filesets/81b2c936-626c-4c71-a374-fba08549fcb7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0f2548d5-398b-4975-802e-c43fb6d628f0/download) ([Detail](https://mdr.nims.go.jp/filesets/0f2548d5-398b-4975-802e-c43fb6d628f0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e42115a5-ab2e-4c3c-a4a9-2df96a7cba71/download) ([Detail](https://mdr.nims.go.jp/filesets/e42115a5-ab2e-4c3c-a4a9-2df96a7cba71.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2fa7435-8ef7-4d57-b2ee-d6d0fef09764/download) ([Detail](https://mdr.nims.go.jp/filesets/b2fa7435-8ef7-4d57-b2ee-d6d0fef09764.md))

## Id

6b554958-b77b-486e-9c78-3828fab2275a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-8959

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:01:01.486828Z

## Updated at

2023-05-14T09:56:11.149034Z

## Published at

2023-05-14T15:00:44.770362Z

## 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 CsK2PdF5 / P4/mbm (127) / materials id 8959
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsK2PdF5 / P4/mbm (127)
    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: CsK2PdF5
  schema: not_defined
- subject: P4/mbm (127)
  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-8959/
  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: CsK2PdF5
  description: CsK2PdF5
  identifier: mp-8959

## Chemical composition

- identifier: mp-8959
  description: CsK2PdF5, Z=2

## Structure for specimen

- description: CsK2PdF5 / P4/mbm (127)
  category_description: CsK2PdF5 / P4/mbm (127)

## 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: 01cbd4e1-8c69-4ce2-a76d-52d52dbd86af
  filename: band_structure.png
  content_type: image/png
  size: 56510
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- id: 963f2b16-573a-4891-afe0-6f8c7060f7d1
  filename: projected_dos.png
  content_type: image/png
  size: 36140
  md5: 3b89c585753aec039a1e92fd6122d0fc
- id: 81b2c936-626c-4c71-a374-fba08549fcb7
  filename: thermal_properties.png
  content_type: image/png
  size: 26233
  md5: 6c19d67db1207c88fca48308bd497365
- id: 0f2548d5-398b-4975-802e-c43fb6d628f0
  filename: total_dos.png
  content_type: image/png
  size: 22976
  md5: b967ec8426ecd8c2206d05c7ecd7a9d8
- id: e42115a5-ab2e-4c3c-a4a9-2df96a7cba71
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14392
  md5: 2764d8fdf697972143eface7df09260f
- id: b2fa7435-8ef7-4d57-b2ee-d6d0fef09764
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 892
  md5: 1dd45a0e683dbae1a32d5a55041ef64d

## Thumbnail

fileset_id: 01cbd4e1-8c69-4ce2-a76d-52d52dbd86af
filename: band_structure.png