# Ab-initio phonon calculation for H3BrO / Cm (8) / materials id 625521

https://mdr.nims.go.jp/datasets/63ffac6d-2cc5-47d7-b7c4-9b33117de345

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/caac40a0-a499-49f3-8447-148adbbf3744/download) ([Detail](https://mdr.nims.go.jp/filesets/caac40a0-a499-49f3-8447-148adbbf3744.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c3fe2076-a9a5-4389-a32c-f759d2b5672b/download) ([Detail](https://mdr.nims.go.jp/filesets/c3fe2076-a9a5-4389-a32c-f759d2b5672b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1e4962a2-8172-4e73-9988-fdff6774ecc4/download) ([Detail](https://mdr.nims.go.jp/filesets/1e4962a2-8172-4e73-9988-fdff6774ecc4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e7d031f5-4244-4e78-8b5e-c50d28f3e4de/download) ([Detail](https://mdr.nims.go.jp/filesets/e7d031f5-4244-4e78-8b5e-c50d28f3e4de.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cea96a7d-e3d8-4f0c-b179-87a14b273167/download) ([Detail](https://mdr.nims.go.jp/filesets/cea96a7d-e3d8-4f0c-b179-87a14b273167.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92ff00a9-1f43-4242-802b-cf75f5ec45b0/download) ([Detail](https://mdr.nims.go.jp/filesets/92ff00a9-1f43-4242-802b-cf75f5ec45b0.md))

## Id

63ffac6d-2cc5-47d7-b7c4-9b33117de345

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-625521

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:49:38.798778Z

## Updated at

2023-05-14T09:55:21.736524Z

## Published at

2023-05-14T14:47:41.212506Z

## 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 H3BrO / Cm (8) / materials id 625521
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for H3BrO / Cm (8)
    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: H3BrO
  schema: not_defined
- subject: Cm (8)
  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-625521/
  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: H3BrO
  description: H3BrO
  identifier: mp-625521

## Chemical composition

- identifier: mp-625521
  description: H3BrO, Z=2

## Structure for specimen

- description: H3BrO / Cm (8)
  category_description: H3BrO / Cm (8)

## 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: caac40a0-a499-49f3-8447-148adbbf3744
  filename: band_structure.png
  content_type: image/png
  size: 33438
  md5: 38f1772ee1c8761e16c1d03309d85904
- id: c3fe2076-a9a5-4389-a32c-f759d2b5672b
  filename: projected_dos.png
  content_type: image/png
  size: 29298
  md5: a4c0e0ed03f92053a03a9b86776a1926
- id: 1e4962a2-8172-4e73-9988-fdff6774ecc4
  filename: thermal_properties.png
  content_type: image/png
  size: 28306
  md5: 4657b6205465caba850ac3906e3f08f7
- id: e7d031f5-4244-4e78-8b5e-c50d28f3e4de
  filename: total_dos.png
  content_type: image/png
  size: 20981
  md5: ba8eb2dc37e54762bb3a15377158da5e
- id: cea96a7d-e3d8-4f0c-b179-87a14b273167
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 20076
  md5: 144cd394c38c883d23e324d125e1d7a9
- id: 92ff00a9-1f43-4242-802b-cf75f5ec45b0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 828
  md5: ccf683d2ff23d5976ef39514cd996ea9

## Thumbnail

fileset_id: caac40a0-a499-49f3-8447-148adbbf3744
filename: band_structure.png