# Ab-initio phonon calculation for KH3F4 / R-3c (167) / materials id 29331

https://mdr.nims.go.jp/datasets/c6837e89-f1e6-42e0-91b1-79040c333de2

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/476f611d-aeed-4d40-9ead-a201684abba4/download) ([Detail](https://mdr.nims.go.jp/filesets/476f611d-aeed-4d40-9ead-a201684abba4.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/71d1e930-6bb3-4fc7-b5cb-85c7bf96a1ec/download) ([Detail](https://mdr.nims.go.jp/filesets/71d1e930-6bb3-4fc7-b5cb-85c7bf96a1ec.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c34e5fac-1139-482d-b01b-8a8da19dd567/download) ([Detail](https://mdr.nims.go.jp/filesets/c34e5fac-1139-482d-b01b-8a8da19dd567.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/64c11f53-5279-400f-9526-98dcdf938c85/download) ([Detail](https://mdr.nims.go.jp/filesets/64c11f53-5279-400f-9526-98dcdf938c85.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/278571ca-f0de-482c-b9a3-483e4b3e74d1/download) ([Detail](https://mdr.nims.go.jp/filesets/278571ca-f0de-482c-b9a3-483e4b3e74d1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32496ba6-76d6-44e0-b029-08e99f1a61b9/download) ([Detail](https://mdr.nims.go.jp/filesets/32496ba6-76d6-44e0-b029-08e99f1a61b9.md))

## Id

c6837e89-f1e6-42e0-91b1-79040c333de2

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29331

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:08:28.299197Z

## Updated at

2023-05-14T09:49:08.109862Z

## Published at

2023-05-14T14:51:34.832256Z

## 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 KH3F4 / R-3c (167) / materials id 29331
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KH3F4 / R-3c (167)
    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: KH3F4
  schema: not_defined
- subject: R-3c (167)
  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-29331/
  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: KH3F4
  description: KH3F4
  identifier: mp-29331

## Chemical composition

- identifier: mp-29331
  description: KH3F4, Z=6

## Structure for specimen

- description: KH3F4 / R-3c (167)
  category_description: KH3F4 / R-3c (167)

## 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: 476f611d-aeed-4d40-9ead-a201684abba4
  filename: band_structure.png
  content_type: image/png
  size: 23526
  md5: 4e014dad3852bf0d6f36ddab98da867e
- id: 71d1e930-6bb3-4fc7-b5cb-85c7bf96a1ec
  filename: projected_dos.png
  content_type: image/png
  size: 26035
  md5: 100165b1171aa9edb7349066fddd4a9a
- id: c34e5fac-1139-482d-b01b-8a8da19dd567
  filename: thermal_properties.png
  content_type: image/png
  size: 28012
  md5: dbe4d5c4fd8e8230a7689050096b9afd
- id: 64c11f53-5279-400f-9526-98dcdf938c85
  filename: total_dos.png
  content_type: image/png
  size: 18551
  md5: b0484141d078bd166fa68ab7bd8bec60
- id: 278571ca-f0de-482c-b9a3-483e4b3e74d1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6296
  md5: bb1af1579aea6f820b13c0f8a8db958a
- id: 32496ba6-76d6-44e0-b029-08e99f1a61b9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: cd8b0b7bbc965043cfe31bab7d05b669

## Thumbnail

fileset_id: 476f611d-aeed-4d40-9ead-a201684abba4
filename: band_structure.png