# Ab-initio phonon calculation for MgH12(BrO6)2 / Pa-3 (205) / materials id 24006

https://mdr.nims.go.jp/datasets/3ee9ff52-1781-40e2-b083-c5ffdb09abc7

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/195a4c04-eafa-4557-87a3-0891f28a2e35/download) ([Detail](https://mdr.nims.go.jp/filesets/195a4c04-eafa-4557-87a3-0891f28a2e35.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e309db39-8660-4ab1-806d-430ede7567bd/download) ([Detail](https://mdr.nims.go.jp/filesets/e309db39-8660-4ab1-806d-430ede7567bd.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9172e22f-3aca-408a-8896-a2c8ef28c78d/download) ([Detail](https://mdr.nims.go.jp/filesets/9172e22f-3aca-408a-8896-a2c8ef28c78d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4601f95e-b148-4cb3-95df-34317352ffbe/download) ([Detail](https://mdr.nims.go.jp/filesets/4601f95e-b148-4cb3-95df-34317352ffbe.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/010cbb03-eb1f-4a91-ac84-f9a31b9bd096/download) ([Detail](https://mdr.nims.go.jp/filesets/010cbb03-eb1f-4a91-ac84-f9a31b9bd096.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3c4a19b-3347-46e6-a0c1-84ab09590774/download) ([Detail](https://mdr.nims.go.jp/filesets/e3c4a19b-3347-46e6-a0c1-84ab09590774.md))

## Id

3ee9ff52-1781-40e2-b083-c5ffdb09abc7

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24006

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:47:50.920231Z

## Updated at

2023-05-14T09:45:01.862266Z

## Published at

2023-05-14T14:36:30.056324Z

## 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 MgH12(BrO6)2 / Pa-3 (205) / materials id
    24006
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgH12(BrO6)2 / Pa-3 (205)
    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: MgH12(BrO6)2
  schema: not_defined
- subject: Pa-3 (205)
  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-24006/
  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: MgH12(BrO6)2
  description: MgH12(BrO6)2
  identifier: mp-24006

## Chemical composition

- identifier: mp-24006
  description: MgH12(BrO6)2, Z=4

## Structure for specimen

- description: MgH12(BrO6)2 / Pa-3 (205)
  category_description: MgH12(BrO6)2 / Pa-3 (205)

## 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: 195a4c04-eafa-4557-87a3-0891f28a2e35
  filename: band_structure.png
  content_type: image/png
  size: 20613
  md5: e7c9eb677a0a11acb2e01893da857d12
- id: e309db39-8660-4ab1-806d-430ede7567bd
  filename: projected_dos.png
  content_type: image/png
  size: 32440
  md5: a0943123c564735af98f84865afa642d
- id: 9172e22f-3aca-408a-8896-a2c8ef28c78d
  filename: thermal_properties.png
  content_type: image/png
  size: 29475
  md5: 9140d97c89f6b0104e27c2f56ead1a33
- id: 4601f95e-b148-4cb3-95df-34317352ffbe
  filename: total_dos.png
  content_type: image/png
  size: 22604
  md5: d7148d564d5d269dfa577b021354247e
- id: 010cbb03-eb1f-4a91-ac84-f9a31b9bd096
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30328
  md5: 5872a1eff295e58477533f39a045396d
- id: e3c4a19b-3347-46e6-a0c1-84ab09590774
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1328
  md5: b56627b1050133e70fed54e34022c43c

## Thumbnail

fileset_id: 195a4c04-eafa-4557-87a3-0891f28a2e35
filename: band_structure.png