# Ab-initio phonon calculation for KBS2 / R-3c (167) / materials id 15012

https://mdr.nims.go.jp/datasets/7ed077cc-0e79-4c77-b37e-fd6a49e2ae72

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/07b5489e-71ae-45e9-9cb7-85a6b7f252ca/download) ([Detail](https://mdr.nims.go.jp/filesets/07b5489e-71ae-45e9-9cb7-85a6b7f252ca.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/815f839d-b346-49c9-8086-e2e52948db5b/download) ([Detail](https://mdr.nims.go.jp/filesets/815f839d-b346-49c9-8086-e2e52948db5b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5991f7e0-c445-4e3f-afa5-398ef85c5f37/download) ([Detail](https://mdr.nims.go.jp/filesets/5991f7e0-c445-4e3f-afa5-398ef85c5f37.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e26427d5-da3f-4819-b721-c97df84e7244/download) ([Detail](https://mdr.nims.go.jp/filesets/e26427d5-da3f-4819-b721-c97df84e7244.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39268296-6e21-4c86-810d-b368a2b8177d/download) ([Detail](https://mdr.nims.go.jp/filesets/39268296-6e21-4c86-810d-b368a2b8177d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/120e12cf-bc83-4b35-b5fb-f986516ff24f/download) ([Detail](https://mdr.nims.go.jp/filesets/120e12cf-bc83-4b35-b5fb-f986516ff24f.md))

## Id

7ed077cc-0e79-4c77-b37e-fd6a49e2ae72

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-15012

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:18:18.021831Z

## Updated at

2023-05-14T09:34:47.388355Z

## Published at

2023-05-14T15:09:34.601051Z

## 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 KBS2 / R-3c (167) / materials id 15012
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBS2 / R-3c (167)
    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: KBS2
  schema: not_defined
- subject: R-3c (167)
  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-15012/
  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: KBS2
  description: KBS2
  identifier: mp-15012

## Chemical composition

- identifier: mp-15012
  description: KBS2, Z=18

## Structure for specimen

- description: KBS2 / R-3c (167)
  category_description: KBS2 / R-3c (167)

## 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: 07b5489e-71ae-45e9-9cb7-85a6b7f252ca
  filename: band_structure.png
  content_type: image/png
  size: 25534
  md5: 4a3f73f14cc9eb9dc4ffcf5a1dea3725
- id: 815f839d-b346-49c9-8086-e2e52948db5b
  filename: projected_dos.png
  content_type: image/png
  size: 23382
  md5: 6056cd98117c7e91dedf6ddec7bf68dc
- id: 5991f7e0-c445-4e3f-afa5-398ef85c5f37
  filename: thermal_properties.png
  content_type: image/png
  size: 27323
  md5: 79bfc1d726da90839311bbde66c25890
- id: e26427d5-da3f-4819-b721-c97df84e7244
  filename: total_dos.png
  content_type: image/png
  size: 18681
  md5: c84e7e272a5ad28c998b4c44189454eb
- id: 39268296-6e21-4c86-810d-b368a2b8177d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18052
  md5: c3314082beb2f1646c24d44ba4a5f615
- id: 120e12cf-bc83-4b35-b5fb-f986516ff24f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1164
  md5: d8f914a194849ec0d8a1cb7f71bd2e6b

## Thumbnail

fileset_id: 07b5489e-71ae-45e9-9cb7-85a6b7f252ca
filename: band_structure.png