# Ab-initio phonon calculation for K2ReBr6 / Fm-3m (225) / materials id 23021

https://mdr.nims.go.jp/datasets/a9ec5272-7956-4db6-91b6-46344b37a060

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/62aa78a5-f096-4ffa-b8b1-62a9ee2d6b34/download) ([Detail](https://mdr.nims.go.jp/filesets/62aa78a5-f096-4ffa-b8b1-62a9ee2d6b34.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e2b17256-e983-487e-a4b2-27a7109284db/download) ([Detail](https://mdr.nims.go.jp/filesets/e2b17256-e983-487e-a4b2-27a7109284db.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/699de69f-e690-43a4-a8a0-bc557d7fc82d/download) ([Detail](https://mdr.nims.go.jp/filesets/699de69f-e690-43a4-a8a0-bc557d7fc82d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/65e07d16-d6d6-46ef-9c7f-cb0cdeec4709/download) ([Detail](https://mdr.nims.go.jp/filesets/65e07d16-d6d6-46ef-9c7f-cb0cdeec4709.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ac7c120-18f5-49a4-a4e1-ca2aa41b54ed/download) ([Detail](https://mdr.nims.go.jp/filesets/2ac7c120-18f5-49a4-a4e1-ca2aa41b54ed.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a5042e2-3d72-402b-8cff-30a3ac1a6e1b/download) ([Detail](https://mdr.nims.go.jp/filesets/6a5042e2-3d72-402b-8cff-30a3ac1a6e1b.md))

## Id

a9ec5272-7956-4db6-91b6-46344b37a060

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23021

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:40:30.166984Z

## Updated at

2023-05-14T09:44:08.736436Z

## Published at

2023-05-14T15:15:27.398552Z

## 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 K2ReBr6 / Fm-3m (225) / materials id 23021
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2ReBr6 / 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: K2ReBr6
  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-23021/
  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: K2ReBr6
  description: K2ReBr6
  identifier: mp-23021

## Chemical composition

- identifier: mp-23021
  description: K2ReBr6, Z=4

## Structure for specimen

- description: K2ReBr6 / Fm-3m (225)
  category_description: K2ReBr6 / 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: 62aa78a5-f096-4ffa-b8b1-62a9ee2d6b34
  filename: band_structure.png
  content_type: image/png
  size: 36218
  md5: f8d486f8d172aab1cb44edd84116dcc5
- id: e2b17256-e983-487e-a4b2-27a7109284db
  filename: projected_dos.png
  content_type: image/png
  size: 26551
  md5: c582e76610dfd3fd35bbdb8d4e2b7973
- id: 699de69f-e690-43a4-a8a0-bc557d7fc82d
  filename: thermal_properties.png
  content_type: image/png
  size: 26473
  md5: ce9c24d147dc44b45bcb745084f01f21
- id: 65e07d16-d6d6-46ef-9c7f-cb0cdeec4709
  filename: total_dos.png
  content_type: image/png
  size: 20090
  md5: 536fcdb0d7d3421414a5e67e8fdb5396
- id: 2ac7c120-18f5-49a4-a4e1-ca2aa41b54ed
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 2012
  md5: 11248ca05e14167268dc9285524a2fbc
- id: 6a5042e2-3d72-402b-8cff-30a3ac1a6e1b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 804
  md5: 500c12c88b60629b9e0fbdf0cbcc9fb0

## Thumbnail

fileset_id: 62aa78a5-f096-4ffa-b8b1-62a9ee2d6b34
filename: band_structure.png