# Ab-initio phonon calculation for ZrFeCl6 / P-31c (163) / materials id 28208

https://mdr.nims.go.jp/datasets/bc9682a7-3107-4b4d-a641-dd87bd4900a4

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d804aae9-ec3b-421e-815b-a10fbc2083ff/download) ([Detail](https://mdr.nims.go.jp/filesets/d804aae9-ec3b-421e-815b-a10fbc2083ff.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4aa7ad81-025f-40bf-af5c-ef0d9207c21f/download) ([Detail](https://mdr.nims.go.jp/filesets/4aa7ad81-025f-40bf-af5c-ef0d9207c21f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/91e41f5c-c36a-49a0-8e19-0451beadea05/download) ([Detail](https://mdr.nims.go.jp/filesets/91e41f5c-c36a-49a0-8e19-0451beadea05.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/05a5c300-032e-43ba-813b-6bf33581a2f1/download) ([Detail](https://mdr.nims.go.jp/filesets/05a5c300-032e-43ba-813b-6bf33581a2f1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec72bed7-1be9-417b-abe0-2ec6b91e3042/download) ([Detail](https://mdr.nims.go.jp/filesets/ec72bed7-1be9-417b-abe0-2ec6b91e3042.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f480ba52-ee16-45b0-b1a8-9d69eb71b3e5/download) ([Detail](https://mdr.nims.go.jp/filesets/f480ba52-ee16-45b0-b1a8-9d69eb71b3e5.md))

## Id

bc9682a7-3107-4b4d-a641-dd87bd4900a4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28208

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:58:39.124135Z

## Updated at

2023-05-14T09:47:06.695780Z

## Published at

2023-05-14T14:50:01.879959Z

## 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 ZrFeCl6 / P-31c (163) / materials id 28208
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ZrFeCl6 / P-31c (163)
    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: ZrFeCl6
  schema: not_defined
- subject: P-31c (163)
  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-28208/
  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: ZrFeCl6
  description: ZrFeCl6
  identifier: mp-28208

## Chemical composition

- identifier: mp-28208
  description: ZrFeCl6, Z=2

## Structure for specimen

- description: ZrFeCl6 / P-31c (163)
  category_description: ZrFeCl6 / P-31c (163)

## 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: d804aae9-ec3b-421e-815b-a10fbc2083ff
  filename: band_structure.png
  content_type: image/png
  size: 63842
  md5: bd2644bf4e741245c0b416fee8ef4b94
- id: 4aa7ad81-025f-40bf-af5c-ef0d9207c21f
  filename: projected_dos.png
  content_type: image/png
  size: 34885
  md5: a2da5c3225a919f737de08a735a3c94f
- id: 91e41f5c-c36a-49a0-8e19-0451beadea05
  filename: thermal_properties.png
  content_type: image/png
  size: 25404
  md5: 7715324d8419cdaaaf0e296026207bc9
- id: 05a5c300-032e-43ba-813b-6bf33581a2f1
  filename: total_dos.png
  content_type: image/png
  size: 23840
  md5: 6197ab68eb1241b19578affa6e276286
- id: ec72bed7-1be9-417b-abe0-2ec6b91e3042
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14400
  md5: '0790e3f62a6b025d57b901c84f1e42b6'
- id: f480ba52-ee16-45b0-b1a8-9d69eb71b3e5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 912
  md5: e00da654d1fb163052109ad2e5eb98b2

## Thumbnail

fileset_id: d804aae9-ec3b-421e-815b-a10fbc2083ff
filename: band_structure.png