# Ab-initio phonon calculation for Li2FeBr4 / Cmmm (65) / materials id 22967

https://mdr.nims.go.jp/datasets/322e0a6f-b1f2-48e6-8b91-d5dadc4f5672

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/882d6f8a-eb1b-4783-9cf8-3b98c69bb025/download) ([Detail](https://mdr.nims.go.jp/filesets/882d6f8a-eb1b-4783-9cf8-3b98c69bb025.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e8e557a7-e9a0-487f-b967-fb921e60b1bc/download) ([Detail](https://mdr.nims.go.jp/filesets/e8e557a7-e9a0-487f-b967-fb921e60b1bc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/12e1a52a-7ee6-4fec-b7a2-ce300b40a659/download) ([Detail](https://mdr.nims.go.jp/filesets/12e1a52a-7ee6-4fec-b7a2-ce300b40a659.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b1701dbc-7ad0-44a1-bf37-5c273a5db609/download) ([Detail](https://mdr.nims.go.jp/filesets/b1701dbc-7ad0-44a1-bf37-5c273a5db609.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1bebd766-0da3-4522-894b-cab4eec4fdd7/download) ([Detail](https://mdr.nims.go.jp/filesets/1bebd766-0da3-4522-894b-cab4eec4fdd7.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecb10e21-c30f-4c95-ac26-363618f4cc18/download) ([Detail](https://mdr.nims.go.jp/filesets/ecb10e21-c30f-4c95-ac26-363618f4cc18.md))

## Id

322e0a6f-b1f2-48e6-8b91-d5dadc4f5672

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-22967

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:39:48.372369Z

## Updated at

2023-05-14T09:43:38.785224Z

## Published at

2023-05-14T15:15:23.534032Z

## 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 Li2FeBr4 / Cmmm (65) / materials id 22967
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li2FeBr4 / Cmmm (65)
    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: Li2FeBr4
  schema: not_defined
- subject: Cmmm (65)
  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-22967/
  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: Li2FeBr4
  description: Li2FeBr4
  identifier: mp-22967

## Chemical composition

- identifier: mp-22967
  description: Li2FeBr4, Z=2

## Structure for specimen

- description: Li2FeBr4 / Cmmm (65)
  category_description: Li2FeBr4 / Cmmm (65)

## 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: 882d6f8a-eb1b-4783-9cf8-3b98c69bb025
  filename: band_structure.png
  content_type: image/png
  size: 73202
  md5: 14f581228def6b46526c655196d1b85e
- id: e8e557a7-e9a0-487f-b967-fb921e60b1bc
  filename: projected_dos.png
  content_type: image/png
  size: 42756
  md5: 606f17c235a3d661dbaa20a63ed30ebe
- id: 12e1a52a-7ee6-4fec-b7a2-ce300b40a659
  filename: thermal_properties.png
  content_type: image/png
  size: 28009
  md5: 8d9aa6cade19b0a6888db62ea6059e38
- id: b1701dbc-7ad0-44a1-bf37-5c273a5db609
  filename: total_dos.png
  content_type: image/png
  size: 23720
  md5: 762f542df60341c215e67b91bf88dbdd
- id: 1bebd766-0da3-4522-894b-cab4eec4fdd7
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7440
  md5: 00fed93552d3fd102e8ec6ca87e1ed36
- id: ecb10e21-c30f-4c95-ac26-363618f4cc18
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 864
  md5: 3a1291d5ae8e3aaa4a6e70cd2818ce02

## Thumbnail

fileset_id: 882d6f8a-eb1b-4783-9cf8-3b98c69bb025
filename: band_structure.png