# Ab-initio phonon calculation for Rb3YCl6 / C2/c (15) / materials id 574571

https://mdr.nims.go.jp/datasets/1c168303-fd3c-453c-8a56-09aa3063313b

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/19bc386b-2c2e-4443-b93f-93163a6b06b1/download) ([Detail](https://mdr.nims.go.jp/filesets/19bc386b-2c2e-4443-b93f-93163a6b06b1.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f57f7488-f4e8-447c-b5c5-5a65d18d7d93/download) ([Detail](https://mdr.nims.go.jp/filesets/f57f7488-f4e8-447c-b5c5-5a65d18d7d93.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0a521409-d3b9-40be-bb75-c002d42e72ea/download) ([Detail](https://mdr.nims.go.jp/filesets/0a521409-d3b9-40be-bb75-c002d42e72ea.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/156c8a95-5672-4a7b-876e-64e38cbd3dcc/download) ([Detail](https://mdr.nims.go.jp/filesets/156c8a95-5672-4a7b-876e-64e38cbd3dcc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2721118-db20-4cdd-a8f6-76e9dbe78fcd/download) ([Detail](https://mdr.nims.go.jp/filesets/e2721118-db20-4cdd-a8f6-76e9dbe78fcd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8592e91f-8b77-4394-a1f0-db17e2430dcc/download) ([Detail](https://mdr.nims.go.jp/filesets/8592e91f-8b77-4394-a1f0-db17e2430dcc.md))

## Id

1c168303-fd3c-453c-8a56-09aa3063313b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-574571

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:40:05.983674Z

## Updated at

2023-05-14T09:58:32.530997Z

## Published at

2023-05-14T15:13:34.524211Z

## 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 Rb3YCl6 / C2/c (15) / materials id 574571
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Rb3YCl6 / 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: Rb3YCl6
  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-574571/
  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: Rb3YCl6
  description: Rb3YCl6
  identifier: mp-574571

## Chemical composition

- identifier: mp-574571
  description: Rb3YCl6, Z=8

## Structure for specimen

- description: Rb3YCl6 / C2/c (15)
  category_description: Rb3YCl6 / 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: 19bc386b-2c2e-4443-b93f-93163a6b06b1
  filename: band_structure.png
  content_type: image/png
  size: 79531
  md5: 588001019d1c8e3aba7b96eba972771a
- id: f57f7488-f4e8-447c-b5c5-5a65d18d7d93
  filename: projected_dos.png
  content_type: image/png
  size: 55749
  md5: 5e34c3a2008b1a1f2bb3b1ec7cebf1fc
- id: 0a521409-d3b9-40be-bb75-c002d42e72ea
  filename: thermal_properties.png
  content_type: image/png
  size: 27240
  md5: a5a328dcfdf6a7aa78c835e211e02c12
- id: 156c8a95-5672-4a7b-876e-64e38cbd3dcc
  filename: total_dos.png
  content_type: image/png
  size: 26904
  md5: 768edf5c977b4f3b2e6d5146367c70bb
- id: e2721118-db20-4cdd-a8f6-76e9dbe78fcd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45536
  md5: 36373da0f72a459b016e1483c0663c35
- id: 8592e91f-8b77-4394-a1f0-db17e2430dcc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1340
  md5: e51c290c3cb11b125d910772b787c308

## Thumbnail

fileset_id: 19bc386b-2c2e-4443-b93f-93163a6b06b1
filename: band_structure.png