# Ab-initio phonon calculation for RbLiF2 / C2/c (15) / materials id 7593

https://mdr.nims.go.jp/datasets/16b02def-59d1-4d79-bace-93331f0388ee

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/fd8bd989-8e60-47d8-9a44-3ff133e74ab2/download) ([Detail](https://mdr.nims.go.jp/filesets/fd8bd989-8e60-47d8-9a44-3ff133e74ab2.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e3ad72a0-2752-41aa-84cd-bdff19ea37b9/download) ([Detail](https://mdr.nims.go.jp/filesets/e3ad72a0-2752-41aa-84cd-bdff19ea37b9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/883c3d4a-578f-40d3-a01e-52b8c7879045/download) ([Detail](https://mdr.nims.go.jp/filesets/883c3d4a-578f-40d3-a01e-52b8c7879045.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/915710de-5ac7-455f-a345-5d3782c73a85/download) ([Detail](https://mdr.nims.go.jp/filesets/915710de-5ac7-455f-a345-5d3782c73a85.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39d7c3ed-e8ff-4e9b-a864-e873f6057790/download) ([Detail](https://mdr.nims.go.jp/filesets/39d7c3ed-e8ff-4e9b-a864-e873f6057790.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ca447d1-af06-41be-b785-d89f28e9fd55/download) ([Detail](https://mdr.nims.go.jp/filesets/4ca447d1-af06-41be-b785-d89f28e9fd55.md))

## Id

16b02def-59d1-4d79-bace-93331f0388ee

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7593

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:32:10.448973Z

## Updated at

2023-05-14T09:59:28.075010Z

## Published at

2023-05-14T14:58:22.166021Z

## 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 RbLiF2 / C2/c (15) / materials id 7593
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbLiF2 / C2/c (15)
    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: RbLiF2
  schema: not_defined
- subject: C2/c (15)
  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-7593/
  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: RbLiF2
  description: RbLiF2
  identifier: mp-7593

## Chemical composition

- identifier: mp-7593
  description: RbLiF2, Z=8

## Structure for specimen

- description: RbLiF2 / C2/c (15)
  category_description: RbLiF2 / C2/c (15)

## 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: fd8bd989-8e60-47d8-9a44-3ff133e74ab2
  filename: band_structure.png
  content_type: image/png
  size: 77516
  md5: 5a6092fbaa86ac3e70c692837bbec5aa
- id: e3ad72a0-2752-41aa-84cd-bdff19ea37b9
  filename: projected_dos.png
  content_type: image/png
  size: 43832
  md5: ee82e280ea9c4f53a97faea8554e1f24
- id: 883c3d4a-578f-40d3-a01e-52b8c7879045
  filename: thermal_properties.png
  content_type: image/png
  size: 25555
  md5: 283ea4b6133d551c9a9ab537e5b6c6a0
- id: 915710de-5ac7-455f-a345-5d3782c73a85
  filename: total_dos.png
  content_type: image/png
  size: 26377
  md5: 2aced01905b23c91f85a152bf05dac7f
- id: 39d7c3ed-e8ff-4e9b-a864-e873f6057790
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30668
  md5: b08fbaa52ba60521d2c187830fc809a2
- id: 4ca447d1-af06-41be-b785-d89f28e9fd55
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 960
  md5: f5bfd472acc13262246d5154cc1ea700

## Thumbnail

fileset_id: fd8bd989-8e60-47d8-9a44-3ff133e74ab2
filename: band_structure.png