# Ab-initio phonon calculation for RbAlF4 / P4/mmm (123) / materials id 5479

https://mdr.nims.go.jp/datasets/08611afc-6b7e-48b3-a998-74e45452bacf

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/668c1497-5664-4b1c-91b8-569fec24fd76/download) ([Detail](https://mdr.nims.go.jp/filesets/668c1497-5664-4b1c-91b8-569fec24fd76.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b20f289e-f533-4cdf-a175-6615f5e1185a/download) ([Detail](https://mdr.nims.go.jp/filesets/b20f289e-f533-4cdf-a175-6615f5e1185a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2f142ce2-5906-4b11-8477-272de2365be3/download) ([Detail](https://mdr.nims.go.jp/filesets/2f142ce2-5906-4b11-8477-272de2365be3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1b44e5a8-4d2c-48cd-954e-e4e1de56d3f7/download) ([Detail](https://mdr.nims.go.jp/filesets/1b44e5a8-4d2c-48cd-954e-e4e1de56d3f7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b135da4a-d075-40d0-9156-dbb6c2cc2691/download) ([Detail](https://mdr.nims.go.jp/filesets/b135da4a-d075-40d0-9156-dbb6c2cc2691.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aedaab6a-ab10-4a9d-992e-ef6bffaaddb6/download) ([Detail](https://mdr.nims.go.jp/filesets/aedaab6a-ab10-4a9d-992e-ef6bffaaddb6.md))

## Id

08611afc-6b7e-48b3-a998-74e45452bacf

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-5479

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:45:08.797982Z

## Updated at

2023-05-14T09:50:32.825187Z

## Published at

2023-05-14T14:40:27.614209Z

## 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 RbAlF4 / P4/mmm (123) / materials id 5479
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbAlF4 / P4/mmm (123)
    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: RbAlF4
  schema: not_defined
- subject: P4/mmm (123)
  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-5479/
  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: RbAlF4
  description: RbAlF4
  identifier: mp-5479

## Chemical composition

- identifier: mp-5479
  description: RbAlF4, Z=1

## Structure for specimen

- description: RbAlF4 / P4/mmm (123)
  category_description: RbAlF4 / P4/mmm (123)

## 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: 668c1497-5664-4b1c-91b8-569fec24fd76
  filename: band_structure.png
  content_type: image/png
  size: 73244
  md5: 10f7a780e6139b1e421ca00ad01a8de5
- id: b20f289e-f533-4cdf-a175-6615f5e1185a
  filename: projected_dos.png
  content_type: image/png
  size: 40156
  md5: cbbe859ab0152489c0372f0ce13795d4
- id: 2f142ce2-5906-4b11-8477-272de2365be3
  filename: thermal_properties.png
  content_type: image/png
  size: 26619
  md5: 0cea11482af5fe0c5fda227d2d9c6772
- id: 1b44e5a8-4d2c-48cd-954e-e4e1de56d3f7
  filename: total_dos.png
  content_type: image/png
  size: 25961
  md5: b6456792365b45c2139c9718b27f1a1b
- id: b135da4a-d075-40d0-9156-dbb6c2cc2691
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5968
  md5: bccdb9fd5fc7c712257e860e75a95296
- id: aedaab6a-ab10-4a9d-992e-ef6bffaaddb6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 768
  md5: cf27d8ccd2796fa06e85c081376da504

## Thumbnail

fileset_id: 668c1497-5664-4b1c-91b8-569fec24fd76
filename: band_structure.png