# Ab-initio phonon calculation for MgAlH4O2F5 / Imma (74) / materials id 24142

https://mdr.nims.go.jp/datasets/bf99e67d-87e0-4d24-847c-c6bb02051fc5

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4896e185-c43e-4ee9-837d-c88fcc2dfb52/download) ([Detail](https://mdr.nims.go.jp/filesets/4896e185-c43e-4ee9-837d-c88fcc2dfb52.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/16f203ed-b795-4f8f-ab7e-ec8155357c54/download) ([Detail](https://mdr.nims.go.jp/filesets/16f203ed-b795-4f8f-ab7e-ec8155357c54.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6eda9021-15a7-4da1-8e96-1ae7d736899b/download) ([Detail](https://mdr.nims.go.jp/filesets/6eda9021-15a7-4da1-8e96-1ae7d736899b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/82e5b46d-0622-40cf-91b4-933e741bf680/download) ([Detail](https://mdr.nims.go.jp/filesets/82e5b46d-0622-40cf-91b4-933e741bf680.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/319c9d05-6b5b-466b-bd93-f9183e71d9dd/download) ([Detail](https://mdr.nims.go.jp/filesets/319c9d05-6b5b-466b-bd93-f9183e71d9dd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/258f75fb-8551-4faf-8a25-6c139cd3ed7d/download) ([Detail](https://mdr.nims.go.jp/filesets/258f75fb-8551-4faf-8a25-6c139cd3ed7d.md))

## Id

bf99e67d-87e0-4d24-847c-c6bb02051fc5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24142

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:48:33.088108Z

## Updated at

2023-05-14T09:45:41.614627Z

## Published at

2023-05-14T14:36:36.069126Z

## 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 MgAlH4O2F5 / Imma (74) / materials id 24142
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgAlH4O2F5 / Imma (74)
    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: MgAlH4O2F5
  schema: not_defined
- subject: Imma (74)
  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-24142/
  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: MgAlH4O2F5
  description: MgAlH4O2F5
  identifier: mp-24142

## Chemical composition

- identifier: mp-24142
  description: MgAlH4O2F5, Z=4

## Structure for specimen

- description: MgAlH4O2F5 / Imma (74)
  category_description: MgAlH4O2F5 / Imma (74)

## 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: 4896e185-c43e-4ee9-837d-c88fcc2dfb52
  filename: band_structure.png
  content_type: image/png
  size: 37046
  md5: eb02c3b896424224fe2eb6c04fb8d8d0
- id: 16f203ed-b795-4f8f-ab7e-ec8155357c54
  filename: projected_dos.png
  content_type: image/png
  size: 30005
  md5: 2e40a450e1e93001aaca79f648d7a609
- id: 6eda9021-15a7-4da1-8e96-1ae7d736899b
  filename: thermal_properties.png
  content_type: image/png
  size: 29555
  md5: b50ca4a67bf6a3757acee62ed4d7deeb
- id: 82e5b46d-0622-40cf-91b4-933e741bf680
  filename: total_dos.png
  content_type: image/png
  size: 19105
  md5: 4cc3261cb796948e343a907ec0bf078b
- id: 319c9d05-6b5b-466b-bd93-f9183e71d9dd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 23852
  md5: 59bfff294c194bdbeed28007a4bfa3cb
- id: 258f75fb-8551-4faf-8a25-6c139cd3ed7d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1052
  md5: 4bdd732bd47e927f9c3ee8e06296b8e6

## Thumbnail

fileset_id: 4896e185-c43e-4ee9-837d-c88fcc2dfb52
filename: band_structure.png