# Ab-initio phonon calculation for CaHBr / P4/nmm (129) / materials id 24422

https://mdr.nims.go.jp/datasets/cac4d74b-fa68-44b7-bed7-54f82b3dfa33

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/98d5e7e0-5d0b-48de-b63d-28a4c97bcf52/download) ([Detail](https://mdr.nims.go.jp/filesets/98d5e7e0-5d0b-48de-b63d-28a4c97bcf52.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/054451aa-0819-4a9a-aad8-d12b431ed4f0/download) ([Detail](https://mdr.nims.go.jp/filesets/054451aa-0819-4a9a-aad8-d12b431ed4f0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1166e4a8-7504-41a9-a5b3-f33a08b21a79/download) ([Detail](https://mdr.nims.go.jp/filesets/1166e4a8-7504-41a9-a5b3-f33a08b21a79.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/549c1bb6-928f-4f87-bb8d-6bbccc6b31b7/download) ([Detail](https://mdr.nims.go.jp/filesets/549c1bb6-928f-4f87-bb8d-6bbccc6b31b7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae8c07bc-b5c3-4ece-855e-a88ff84f7583/download) ([Detail](https://mdr.nims.go.jp/filesets/ae8c07bc-b5c3-4ece-855e-a88ff84f7583.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cad3a1d1-9a36-4f0d-825c-48370320df1b/download) ([Detail](https://mdr.nims.go.jp/filesets/cad3a1d1-9a36-4f0d-825c-48370320df1b.md))

## Id

cac4d74b-fa68-44b7-bed7-54f82b3dfa33

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24422

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:49:18.477746Z

## Updated at

2023-05-14T09:46:05.994924Z

## Published at

2023-05-14T14:36:42.256375Z

## 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 CaHBr / P4/nmm (129) / materials id 24422
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaHBr / P4/nmm (129)
    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: CaHBr
  schema: not_defined
- subject: P4/nmm (129)
  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-24422/
  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: CaHBr
  description: CaHBr
  identifier: mp-24422

## Chemical composition

- identifier: mp-24422
  description: CaHBr, Z=2

## Structure for specimen

- description: CaHBr / P4/nmm (129)
  category_description: CaHBr / P4/nmm (129)

## 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: 98d5e7e0-5d0b-48de-b63d-28a4c97bcf52
  filename: band_structure.png
  content_type: image/png
  size: 43097
  md5: a47892686c200d7cba3af7454b85170e
- id: 054451aa-0819-4a9a-aad8-d12b431ed4f0
  filename: projected_dos.png
  content_type: image/png
  size: 27284
  md5: 4370809da8c04ade4243715a4319e020
- id: 1166e4a8-7504-41a9-a5b3-f33a08b21a79
  filename: thermal_properties.png
  content_type: image/png
  size: 26486
  md5: d1346f9311317a654e4ca327368ded6c
- id: 549c1bb6-928f-4f87-bb8d-6bbccc6b31b7
  filename: total_dos.png
  content_type: image/png
  size: 20421
  md5: b6f734380e6beb475489aad03c5ede9c
- id: ae8c07bc-b5c3-4ece-855e-a88ff84f7583
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5504
  md5: 1e7c879fbd21fa5a55d718732238c12d
- id: cad3a1d1-9a36-4f0d-825c-48370320df1b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 768
  md5: 801535129b2af47b45c6008f9abdbf0c

## Thumbnail

fileset_id: 98d5e7e0-5d0b-48de-b63d-28a4c97bcf52
filename: band_structure.png