# Ab-initio phonon calculation for LiCuF4 / P2_1/c (14) / materials id 753257

https://mdr.nims.go.jp/datasets/1e4b9db5-9d19-417e-bc36-5b36a2672139

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d1f8bb25-0626-4bd1-8a25-d59cb522631c/download) ([Detail](https://mdr.nims.go.jp/filesets/d1f8bb25-0626-4bd1-8a25-d59cb522631c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5aba4c40-8561-4c94-b0f0-a0d417a16fda/download) ([Detail](https://mdr.nims.go.jp/filesets/5aba4c40-8561-4c94-b0f0-a0d417a16fda.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5b04a45a-b3e4-4b8a-b36f-2974ac10894c/download) ([Detail](https://mdr.nims.go.jp/filesets/5b04a45a-b3e4-4b8a-b36f-2974ac10894c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5932b5ca-a591-41db-b4f2-2256d9f5db7e/download) ([Detail](https://mdr.nims.go.jp/filesets/5932b5ca-a591-41db-b4f2-2256d9f5db7e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42f56806-44c1-4965-bcc7-82f302f75bc9/download) ([Detail](https://mdr.nims.go.jp/filesets/42f56806-44c1-4965-bcc7-82f302f75bc9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc568455-f6a2-40a8-97eb-7c8ca34cc61c/download) ([Detail](https://mdr.nims.go.jp/filesets/fc568455-f6a2-40a8-97eb-7c8ca34cc61c.md))

## Id

1e4b9db5-9d19-417e-bc36-5b36a2672139

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753257

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:19:41.500809Z

## Updated at

2023-05-14T09:59:27.517021Z

## Published at

2023-05-14T14:57:00.144571Z

## 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 LiCuF4 / P2_1/c (14) / materials id 753257
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiCuF4 / P2_1/c (14)
    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: LiCuF4
  schema: not_defined
- subject: P2_1/c (14)
  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-753257/
  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: LiCuF4
  description: LiCuF4
  identifier: mp-753257

## Chemical composition

- identifier: mp-753257
  description: LiCuF4, Z=2

## Structure for specimen

- description: LiCuF4 / P2_1/c (14)
  category_description: LiCuF4 / P2_1/c (14)

## 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: d1f8bb25-0626-4bd1-8a25-d59cb522631c
  filename: band_structure.png
  content_type: image/png
  size: 65707
  md5: 1cca0500905670d7fcfaacc87665340e
- id: 5aba4c40-8561-4c94-b0f0-a0d417a16fda
  filename: projected_dos.png
  content_type: image/png
  size: 47752
  md5: 0a05773bd6cbfeadb3c10c6c63a8fbd4
- id: 5b04a45a-b3e4-4b8a-b36f-2974ac10894c
  filename: thermal_properties.png
  content_type: image/png
  size: 26684
  md5: ce59e29309a94b11e257fb1b0eda2772
- id: 5932b5ca-a591-41db-b4f2-2256d9f5db7e
  filename: total_dos.png
  content_type: image/png
  size: 26141
  md5: e9b4657f5dd8ee7285a6f9b7a0580997
- id: 42f56806-44c1-4965-bcc7-82f302f75bc9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24988
  md5: '02481fc0ac05c2625ab1aeb35632fef1'
- id: fc568455-f6a2-40a8-97eb-7c8ca34cc61c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 860
  md5: a7e7479b3c7f24b3478b8851741cbeda

## Thumbnail

fileset_id: d1f8bb25-0626-4bd1-8a25-d59cb522631c
filename: band_structure.png