# Ab-initio phonon calculation for Rb4P21I / Cmcm (63) / materials id 31279

https://mdr.nims.go.jp/datasets/17012480-57ea-4eb2-9a5f-75e6a236876c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1d3f7519-dd5c-46df-9e8b-55d27983bed6/download) ([Detail](https://mdr.nims.go.jp/filesets/1d3f7519-dd5c-46df-9e8b-55d27983bed6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7d656bfa-5018-4854-b748-483b483411ed/download) ([Detail](https://mdr.nims.go.jp/filesets/7d656bfa-5018-4854-b748-483b483411ed.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/28aeef4a-1267-4232-87b7-7ad8d404fbba/download) ([Detail](https://mdr.nims.go.jp/filesets/28aeef4a-1267-4232-87b7-7ad8d404fbba.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/75d1f478-d7dc-411a-b10e-5f2ca932f925/download) ([Detail](https://mdr.nims.go.jp/filesets/75d1f478-d7dc-411a-b10e-5f2ca932f925.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74718e00-c805-4cbc-b662-c8260f724bd4/download) ([Detail](https://mdr.nims.go.jp/filesets/74718e00-c805-4cbc-b662-c8260f724bd4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e6e8e93-d69f-416c-8af7-2bb0bc999f3b/download) ([Detail](https://mdr.nims.go.jp/filesets/2e6e8e93-d69f-416c-8af7-2bb0bc999f3b.md))

## Id

17012480-57ea-4eb2-9a5f-75e6a236876c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-31279

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:17:32.393763Z

## Updated at

2023-05-14T09:47:55.356996Z

## Published at

2023-05-14T14:37:41.947095Z

## 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 Rb4P21I / Cmcm (63) / materials id 31279
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Rb4P21I / Cmcm (63)
    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: Rb4P21I
  schema: not_defined
- subject: Cmcm (63)
  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-31279/
  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: Rb4P21I
  description: Rb4P21I
  identifier: mp-31279

## Chemical composition

- identifier: mp-31279
  description: Rb4P21I, Z=4

## Structure for specimen

- description: Rb4P21I / Cmcm (63)
  category_description: Rb4P21I / Cmcm (63)

## 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: 1d3f7519-dd5c-46df-9e8b-55d27983bed6
  filename: band_structure.png
  content_type: image/png
  size: 67979
  md5: 80336d5b296b190c522d77a7b54e563e
- id: 7d656bfa-5018-4854-b748-483b483411ed
  filename: projected_dos.png
  content_type: image/png
  size: 46080
  md5: 1cb06b8aecdba98ab94dbc9303b5fa8f
- id: 28aeef4a-1267-4232-87b7-7ad8d404fbba
  filename: thermal_properties.png
  content_type: image/png
  size: 27139
  md5: 8891d4727e9c1952f80123ec0b10d79b
- id: 75d1f478-d7dc-411a-b10e-5f2ca932f925
  filename: total_dos.png
  content_type: image/png
  size: 29860
  md5: 86a0349c7a03b02d48dd629c2b18478b
- id: 74718e00-c805-4cbc-b662-c8260f724bd4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 42616
  md5: e3738a7d31234044ea1a0a4c825ea5e1
- id: 2e6e8e93-d69f-416c-8af7-2bb0bc999f3b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1288
  md5: 5c779ec3b929b5699574b9be9e6fdfce

## Thumbnail

fileset_id: 1d3f7519-dd5c-46df-9e8b-55d27983bed6
filename: band_structure.png