# Ab-initio phonon calculation for RbBS3 / P2_1/c (14) / materials id 9047

https://mdr.nims.go.jp/datasets/c1e80552-728b-4e83-8265-68548ee1c596

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f4632529-b085-4717-ad5e-ed6588cd5856/download) ([Detail](https://mdr.nims.go.jp/filesets/f4632529-b085-4717-ad5e-ed6588cd5856.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/683dd5da-8745-4a33-a4cd-f0754bfdca6c/download) ([Detail](https://mdr.nims.go.jp/filesets/683dd5da-8745-4a33-a4cd-f0754bfdca6c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0e4ebdfb-c798-45c8-87ab-68ffa82b40c5/download) ([Detail](https://mdr.nims.go.jp/filesets/0e4ebdfb-c798-45c8-87ab-68ffa82b40c5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/dd330a2f-fc43-455a-89aa-b98e303637be/download) ([Detail](https://mdr.nims.go.jp/filesets/dd330a2f-fc43-455a-89aa-b98e303637be.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1ffff19-f2ed-45b9-8357-6d15e953ba0c/download) ([Detail](https://mdr.nims.go.jp/filesets/b1ffff19-f2ed-45b9-8357-6d15e953ba0c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c88b923b-1042-497c-acdf-9cba171610e5/download) ([Detail](https://mdr.nims.go.jp/filesets/c88b923b-1042-497c-acdf-9cba171610e5.md))

## Id

c1e80552-728b-4e83-8265-68548ee1c596

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9047

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:01:36.574274Z

## Updated at

2023-05-14T09:57:32.704881Z

## Published at

2023-05-14T15:00:49.302582Z

## 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 RbBS3 / P2_1/c (14) / materials id 9047
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbBS3 / P2_1/c (14)
    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: RbBS3
  schema: not_defined
- subject: P2_1/c (14)
  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-9047/
  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: RbBS3
  description: RbBS3
  identifier: mp-9047

## Chemical composition

- identifier: mp-9047
  description: RbBS3, Z=4

## Structure for specimen

- description: RbBS3 / P2_1/c (14)
  category_description: RbBS3 / P2_1/c (14)

## 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: f4632529-b085-4717-ad5e-ed6588cd5856
  filename: band_structure.png
  content_type: image/png
  size: 50030
  md5: '089dd9b32a3a05aedb137f62d0fc7e0b'
- id: 683dd5da-8745-4a33-a4cd-f0754bfdca6c
  filename: projected_dos.png
  content_type: image/png
  size: 36812
  md5: bf5efa5281fa344d5453fc533834d8e4
- id: 0e4ebdfb-c798-45c8-87ab-68ffa82b40c5
  filename: thermal_properties.png
  content_type: image/png
  size: 26313
  md5: 9762141f58a3a3e8035cdc876e1fbe42
- id: dd330a2f-fc43-455a-89aa-b98e303637be
  filename: total_dos.png
  content_type: image/png
  size: 21929
  md5: c90e8c0e3ee2d4803eac3b12069f8f87
- id: b1ffff19-f2ed-45b9-8357-6d15e953ba0c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33444
  md5: a7fee09c9d28c2b80fde436dbb1bddb9
- id: c88b923b-1042-497c-acdf-9cba171610e5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1000
  md5: f56fd488f3e0163e2ec16c823802a522

## Thumbnail

fileset_id: f4632529-b085-4717-ad5e-ed6588cd5856
filename: band_structure.png