# Ab-initio phonon calculation for Ba5Re3ClO15 / P6_3cm (185) / materials id 556647

https://mdr.nims.go.jp/datasets/326e5795-c81d-49ff-b54e-6d78dd3bf7d3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3dbd85c0-723d-43cb-95ba-e2070fb77779/download) ([Detail](https://mdr.nims.go.jp/filesets/3dbd85c0-723d-43cb-95ba-e2070fb77779.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b8e17633-0438-4395-ae61-027eb5c54c87/download) ([Detail](https://mdr.nims.go.jp/filesets/b8e17633-0438-4395-ae61-027eb5c54c87.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/90b07bd0-10b6-4919-a3c9-aacc5fb0e0e4/download) ([Detail](https://mdr.nims.go.jp/filesets/90b07bd0-10b6-4919-a3c9-aacc5fb0e0e4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/29d03e8d-10c6-4551-838b-87805e08811d/download) ([Detail](https://mdr.nims.go.jp/filesets/29d03e8d-10c6-4551-838b-87805e08811d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da831802-b771-4b11-a475-2c4fb8092d78/download) ([Detail](https://mdr.nims.go.jp/filesets/da831802-b771-4b11-a475-2c4fb8092d78.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f9d3f68-c544-4155-a436-095c3b7ad2a9/download) ([Detail](https://mdr.nims.go.jp/filesets/4f9d3f68-c544-4155-a436-095c3b7ad2a9.md))

## Id

326e5795-c81d-49ff-b54e-6d78dd3bf7d3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556647

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:01:10.006726Z

## Updated at

2023-05-14T09:53:10.586207Z

## Published at

2023-05-14T14:42:42.794447Z

## 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 Ba5Re3ClO15 / P6_3cm (185) / materials id
    556647
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba5Re3ClO15 / P6_3cm (185)
    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: Ba5Re3ClO15
  schema: not_defined
- subject: P6_3cm (185)
  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-556647/
  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: Ba5Re3ClO15
  description: Ba5Re3ClO15
  identifier: mp-556647

## Chemical composition

- identifier: mp-556647
  description: Ba5Re3ClO15, Z=2

## Structure for specimen

- description: Ba5Re3ClO15 / P6_3cm (185)
  category_description: Ba5Re3ClO15 / P6_3cm (185)

## 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: 3dbd85c0-723d-43cb-95ba-e2070fb77779
  filename: band_structure.png
  content_type: image/png
  size: 42707
  md5: af922ea958cc5afedc088e6d369d706e
- id: b8e17633-0438-4395-ae61-027eb5c54c87
  filename: projected_dos.png
  content_type: image/png
  size: 35598
  md5: e43742bc47df588778227e13a1a26363
- id: 90b07bd0-10b6-4919-a3c9-aacc5fb0e0e4
  filename: thermal_properties.png
  content_type: image/png
  size: 26319
  md5: e2b85200f7984103a1cb889fa3b5bd60
- id: 29d03e8d-10c6-4551-838b-87805e08811d
  filename: total_dos.png
  content_type: image/png
  size: 23685
  md5: 59fd4effebd2388a09b429204d85b902
- id: da831802-b771-4b11-a475-2c4fb8092d78
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30456
  md5: 9b9a670e0b2294bae383bfdd74a0ae93
- id: 4f9d3f68-c544-4155-a436-095c3b7ad2a9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1100
  md5: 5abbc388976b63722c16f2792baaa525

## Thumbnail

fileset_id: 3dbd85c0-723d-43cb-95ba-e2070fb77779
filename: band_structure.png