# Ab-initio phonon calculation for ScBO3 / R-3c (167) / materials id 8697

https://mdr.nims.go.jp/datasets/3190f380-5dde-4e63-b96b-f65538074222

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/845157f0-74e7-439c-a498-e9c77ea80761/download) ([Detail](https://mdr.nims.go.jp/filesets/845157f0-74e7-439c-a498-e9c77ea80761.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d8eaa5a7-b97c-4176-ba54-d04bb6427dd0/download) ([Detail](https://mdr.nims.go.jp/filesets/d8eaa5a7-b97c-4176-ba54-d04bb6427dd0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2314db40-8d72-4512-8826-e2d30fc62c8f/download) ([Detail](https://mdr.nims.go.jp/filesets/2314db40-8d72-4512-8826-e2d30fc62c8f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/afa5983d-08f1-4146-8ded-5153a899a6c2/download) ([Detail](https://mdr.nims.go.jp/filesets/afa5983d-08f1-4146-8ded-5153a899a6c2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4074560-2353-4cf0-991a-07fa5ed7e5ac/download) ([Detail](https://mdr.nims.go.jp/filesets/f4074560-2353-4cf0-991a-07fa5ed7e5ac.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/042a698e-c2e8-4273-a682-c3baa70194c3/download) ([Detail](https://mdr.nims.go.jp/filesets/042a698e-c2e8-4273-a682-c3baa70194c3.md))

## Id

3190f380-5dde-4e63-b96b-f65538074222

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-8697

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:59:07.593150Z

## Updated at

2023-05-14T09:51:02.548566Z

## Published at

2023-05-14T14:38:30.737893Z

## 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 ScBO3 / R-3c (167) / materials id 8697
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ScBO3 / 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: ScBO3
  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-8697/
  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: ScBO3
  description: ScBO3
  identifier: mp-8697

## Chemical composition

- identifier: mp-8697
  description: ScBO3, Z=6

## Structure for specimen

- description: ScBO3 / R-3c (167)
  category_description: ScBO3 / 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: 845157f0-74e7-439c-a498-e9c77ea80761
  filename: band_structure.png
  content_type: image/png
  size: 48795
  md5: 39c11490a9f5aa9cd65fcd4147b491ea
- id: d8eaa5a7-b97c-4176-ba54-d04bb6427dd0
  filename: projected_dos.png
  content_type: image/png
  size: 30808
  md5: 0e12eb9e20976f19fd4754d0150b3e35
- id: 2314db40-8d72-4512-8826-e2d30fc62c8f
  filename: thermal_properties.png
  content_type: image/png
  size: 28435
  md5: 06d4063d1f14cc8bf723ec717400b6d3
- id: afa5983d-08f1-4146-8ded-5153a899a6c2
  filename: total_dos.png
  content_type: image/png
  size: 22798
  md5: 748f3d7f250fd6b5b939eeb2a35afc9e
- id: f4074560-2353-4cf0-991a-07fa5ed7e5ac
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10612
  md5: 669ac25c6b84ab1924d1803f77e4b666
- id: 042a698e-c2e8-4273-a682-c3baa70194c3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 940
  md5: a4a8c603cad2fe09d7d1a72d039b87c0

## Thumbnail

fileset_id: 845157f0-74e7-439c-a498-e9c77ea80761
filename: band_structure.png