# Ab-initio phonon calculation for Rb2NaInF6 / Fm-3m (225) / materials id 989578

https://mdr.nims.go.jp/datasets/10f5be64-a9bf-463e-9d53-eb08c42590ea

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/46188740-f119-40c7-86ba-98b0f57c35ec/download) ([Detail](https://mdr.nims.go.jp/filesets/46188740-f119-40c7-86ba-98b0f57c35ec.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9fdf6caf-4b4e-4dde-b401-f8984143ce74/download) ([Detail](https://mdr.nims.go.jp/filesets/9fdf6caf-4b4e-4dde-b401-f8984143ce74.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5d07e31b-c83e-4b63-9505-cc3ab8161a33/download) ([Detail](https://mdr.nims.go.jp/filesets/5d07e31b-c83e-4b63-9505-cc3ab8161a33.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e6aca625-cae2-4545-9dbf-e12d61b5c026/download) ([Detail](https://mdr.nims.go.jp/filesets/e6aca625-cae2-4545-9dbf-e12d61b5c026.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c9576b7-5760-4b65-b023-307b3abc0fc9/download) ([Detail](https://mdr.nims.go.jp/filesets/1c9576b7-5760-4b65-b023-307b3abc0fc9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92350a20-3047-4e4f-8094-5d9c1b9205da/download) ([Detail](https://mdr.nims.go.jp/filesets/92350a20-3047-4e4f-8094-5d9c1b9205da.md))

## Id

10f5be64-a9bf-463e-9d53-eb08c42590ea

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-989578

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:11:38.275027Z

## Updated at

2023-05-14T10:02:55.965413Z

## Published at

2023-05-14T15:03:47.947892Z

## 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 Rb2NaInF6 / Fm-3m (225) / materials id 989578
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Rb2NaInF6 / Fm-3m (225)
    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: Rb2NaInF6
  schema: not_defined
- subject: Fm-3m (225)
  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-989578/
  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: Rb2NaInF6
  description: Rb2NaInF6
  identifier: mp-989578

## Chemical composition

- identifier: mp-989578
  description: Rb2NaInF6, Z=4

## Structure for specimen

- description: Rb2NaInF6 / Fm-3m (225)
  category_description: Rb2NaInF6 / Fm-3m (225)

## 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: 46188740-f119-40c7-86ba-98b0f57c35ec
  filename: band_structure.png
  content_type: image/png
  size: 43777
  md5: 80c710884ec903d475e22377238fe0d1
- id: 9fdf6caf-4b4e-4dde-b401-f8984143ce74
  filename: projected_dos.png
  content_type: image/png
  size: 35017
  md5: a6a3c43f49ea6ec77d9b62784df14151
- id: 5d07e31b-c83e-4b63-9505-cc3ab8161a33
  filename: thermal_properties.png
  content_type: image/png
  size: 27054
  md5: 1841321dc480c9283dd01814c4b0cf22
- id: e6aca625-cae2-4545-9dbf-e12d61b5c026
  filename: total_dos.png
  content_type: image/png
  size: 22010
  md5: 9021a5e420869480c0f5857b35249da5
- id: 1c9576b7-5760-4b65-b023-307b3abc0fc9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 2356
  md5: 16e272dce2de9b3202a269149a3344c0
- id: 92350a20-3047-4e4f-8094-5d9c1b9205da
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 824
  md5: 71d353c4333a90a1c3bb2c9217613996

## Thumbnail

fileset_id: 46188740-f119-40c7-86ba-98b0f57c35ec
filename: band_structure.png