# Ab-initio phonon calculation for KCaF3 / P2_1/m (11) / materials id 643749

https://mdr.nims.go.jp/datasets/3922c3d8-8096-4731-bf2d-e508f67f9d0c

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/ac52e52c-f4ca-44cf-b72b-afc6dc87cb0a/download) ([Detail](https://mdr.nims.go.jp/filesets/ac52e52c-f4ca-44cf-b72b-afc6dc87cb0a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9247184b-9d3c-40d1-9d7b-5c5000d8ad29/download) ([Detail](https://mdr.nims.go.jp/filesets/9247184b-9d3c-40d1-9d7b-5c5000d8ad29.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/654f8a97-93f2-4a5a-b683-79cc73ccf3cc/download) ([Detail](https://mdr.nims.go.jp/filesets/654f8a97-93f2-4a5a-b683-79cc73ccf3cc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/58edcba1-3db6-4acf-a877-bd6b9cb205c2/download) ([Detail](https://mdr.nims.go.jp/filesets/58edcba1-3db6-4acf-a877-bd6b9cb205c2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc946890-1803-4169-bc1d-0ad3c3464d8d/download) ([Detail](https://mdr.nims.go.jp/filesets/bc946890-1803-4169-bc1d-0ad3c3464d8d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b35f9377-c098-4255-a498-49b6abbc97e9/download) ([Detail](https://mdr.nims.go.jp/filesets/b35f9377-c098-4255-a498-49b6abbc97e9.md))

## Id

3922c3d8-8096-4731-bf2d-e508f67f9d0c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-643749

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:55:42.929066Z

## Updated at

2023-05-14T09:59:42.331425Z

## Published at

2023-05-14T14:48:23.446472Z

## 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 KCaF3 / P2_1/m (11) / materials id 643749
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KCaF3 / P2_1/m (11)
    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: KCaF3
  schema: not_defined
- subject: P2_1/m (11)
  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-643749/
  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: KCaF3
  description: KCaF3
  identifier: mp-643749

## Chemical composition

- identifier: mp-643749
  description: KCaF3, Z=4

## Structure for specimen

- description: KCaF3 / P2_1/m (11)
  category_description: KCaF3 / P2_1/m (11)

## 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: ac52e52c-f4ca-44cf-b72b-afc6dc87cb0a
  filename: band_structure.png
  content_type: image/png
  size: 104090
  md5: 7e32d7e1de8c73eaa2c79b33e33dd76a
- id: 9247184b-9d3c-40d1-9d7b-5c5000d8ad29
  filename: projected_dos.png
  content_type: image/png
  size: 47954
  md5: ac30353fa3c78ccdfcc3ccaa7b69e4d9
- id: 654f8a97-93f2-4a5a-b683-79cc73ccf3cc
  filename: thermal_properties.png
  content_type: image/png
  size: 26133
  md5: bf606d879def68cb389c6b829c9af212
- id: 58edcba1-3db6-4acf-a877-bd6b9cb205c2
  filename: total_dos.png
  content_type: image/png
  size: 26304
  md5: 998c080dd5d750cca9bd92c6cdffe715
- id: bc946890-1803-4169-bc1d-0ad3c3464d8d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26920
  md5: 92387f76f836b76a22ae3a8d2aff91ae
- id: b35f9377-c098-4255-a498-49b6abbc97e9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 996
  md5: 6a9f7e8fff4c633dec650a1b441ce400

## Thumbnail

fileset_id: ac52e52c-f4ca-44cf-b72b-afc6dc87cb0a
filename: band_structure.png