# Ab-initio phonon calculation for K2ReCl6 / Fm-3m (225) / materials id 22947

https://mdr.nims.go.jp/datasets/694e3bd4-967e-4b7e-978a-d46059792ef3

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/6576ad7d-9abe-40dc-83d3-38f21cedd2de/download) ([Detail](https://mdr.nims.go.jp/filesets/6576ad7d-9abe-40dc-83d3-38f21cedd2de.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4674bd19-118e-42ea-bfc8-e4ff17031438/download) ([Detail](https://mdr.nims.go.jp/filesets/4674bd19-118e-42ea-bfc8-e4ff17031438.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8160d5d9-c088-4ea8-b733-dfe4325f64b0/download) ([Detail](https://mdr.nims.go.jp/filesets/8160d5d9-c088-4ea8-b733-dfe4325f64b0.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bccd55af-f8a8-4dec-9401-32925a916fbc/download) ([Detail](https://mdr.nims.go.jp/filesets/bccd55af-f8a8-4dec-9401-32925a916fbc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f5ce80a-e737-4166-a756-03aa11160368/download) ([Detail](https://mdr.nims.go.jp/filesets/0f5ce80a-e737-4166-a756-03aa11160368.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c8e3618-0931-4692-876f-ee9ecb7f0eeb/download) ([Detail](https://mdr.nims.go.jp/filesets/8c8e3618-0931-4692-876f-ee9ecb7f0eeb.md))

## Id

694e3bd4-967e-4b7e-978a-d46059792ef3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-22947

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:39:32.729611Z

## Updated at

2023-05-14T09:43:20.630784Z

## Published at

2023-05-14T15:15:22.180739Z

## 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 K2ReCl6 / Fm-3m (225) / materials id 22947
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2ReCl6 / 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: K2ReCl6
  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-22947/
  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: K2ReCl6
  description: K2ReCl6
  identifier: mp-22947

## Chemical composition

- identifier: mp-22947
  description: K2ReCl6, Z=4

## Structure for specimen

- description: K2ReCl6 / Fm-3m (225)
  category_description: K2ReCl6 / 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: 6576ad7d-9abe-40dc-83d3-38f21cedd2de
  filename: band_structure.png
  content_type: image/png
  size: 33814
  md5: 483806955572df11ec0c4a168c2e40e5
- id: 4674bd19-118e-42ea-bfc8-e4ff17031438
  filename: projected_dos.png
  content_type: image/png
  size: 35108
  md5: 79c886de2720b29569afd18f5c5fcfee
- id: 8160d5d9-c088-4ea8-b733-dfe4325f64b0
  filename: thermal_properties.png
  content_type: image/png
  size: 26566
  md5: 7d72f5765b84d3e8fba39d16de9ca4ad
- id: bccd55af-f8a8-4dec-9401-32925a916fbc
  filename: total_dos.png
  content_type: image/png
  size: 22720
  md5: 7cdfa0954d4a900ce35332ffcd49c8c8
- id: 0f5ce80a-e737-4166-a756-03aa11160368
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 2080
  md5: '02090a710b509af5211bcc23c505ae61'
- id: 8c8e3618-0931-4692-876f-ee9ecb7f0eeb
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 816
  md5: b630167a5443a628c17363c3b52f3c7b

## Thumbnail

fileset_id: 6576ad7d-9abe-40dc-83d3-38f21cedd2de
filename: band_structure.png