# Ab-initio phonon calculation for Li3BrO / Pm-3m (221) / materials id 28593

https://mdr.nims.go.jp/datasets/17cdc61a-f490-4afa-b9b6-a54219477c26

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/15804ead-34c5-471c-a3c7-767c3a0dd357/download) ([Detail](https://mdr.nims.go.jp/filesets/15804ead-34c5-471c-a3c7-767c3a0dd357.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d8c1c86e-d175-4cc6-bd42-74aee40ea204/download) ([Detail](https://mdr.nims.go.jp/filesets/d8c1c86e-d175-4cc6-bd42-74aee40ea204.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/141c4f94-f660-40be-826b-31c037e0c437/download) ([Detail](https://mdr.nims.go.jp/filesets/141c4f94-f660-40be-826b-31c037e0c437.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e4f5483c-07fd-409f-ace4-de7fab9e068c/download) ([Detail](https://mdr.nims.go.jp/filesets/e4f5483c-07fd-409f-ace4-de7fab9e068c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac85351a-a1e0-468a-9e92-6f89272617a0/download) ([Detail](https://mdr.nims.go.jp/filesets/ac85351a-a1e0-468a-9e92-6f89272617a0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b006f77e-ff36-4b6f-8931-ca1109a1eb61/download) ([Detail](https://mdr.nims.go.jp/filesets/b006f77e-ff36-4b6f-8931-ca1109a1eb61.md))

## Id

17cdc61a-f490-4afa-b9b6-a54219477c26

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28593

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:02:05.637929Z

## Updated at

2023-05-14T09:44:37.294575Z

## Published at

2023-05-14T14:50:28.419995Z

## 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 Li3BrO / Pm-3m (221) / materials id 28593
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li3BrO / Pm-3m (221)
    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: Li3BrO
  schema: not_defined
- subject: Pm-3m (221)
  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-28593/
  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: Li3BrO
  description: Li3BrO
  identifier: mp-28593

## Chemical composition

- identifier: mp-28593
  description: Li3BrO, Z=1

## Structure for specimen

- description: Li3BrO / Pm-3m (221)
  category_description: Li3BrO / Pm-3m (221)

## 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: 15804ead-34c5-471c-a3c7-767c3a0dd357
  filename: band_structure.png
  content_type: image/png
  size: 53461
  md5: ca5d50064d238212040d4f1f76a75425
- id: d8c1c86e-d175-4cc6-bd42-74aee40ea204
  filename: projected_dos.png
  content_type: image/png
  size: 32657
  md5: 06c3c145d943ccd01b3a13dacfb29c74
- id: 141c4f94-f660-40be-826b-31c037e0c437
  filename: thermal_properties.png
  content_type: image/png
  size: 26087
  md5: b3e3a1139756a357eb77f5e7904ee7b3
- id: e4f5483c-07fd-409f-ace4-de7fab9e068c
  filename: total_dos.png
  content_type: image/png
  size: 23209
  md5: 521b159aa590570066720dd0de369e9d
- id: ac85351a-a1e0-468a-9e92-6f89272617a0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3344
  md5: 50d6c6f815a78be7de159c1bc10013b9
- id: b006f77e-ff36-4b6f-8931-ca1109a1eb61
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 752
  md5: 64a529edd63ee9ae001e26d7b9891320

## Thumbnail

fileset_id: 15804ead-34c5-471c-a3c7-767c3a0dd357
filename: band_structure.png