# Ab-initio phonon calculation for SrBiIO2 / Cmcm (63) / materials id 552547

https://mdr.nims.go.jp/datasets/6c9eef50-36c2-4cd9-b7cc-cdb2b4db4cef

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/edff15db-2bf1-4844-950f-d2185a74c051/download) ([Detail](https://mdr.nims.go.jp/filesets/edff15db-2bf1-4844-950f-d2185a74c051.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/eb3c3334-7c8e-4f5d-b521-84b1cf3e69ce/download) ([Detail](https://mdr.nims.go.jp/filesets/eb3c3334-7c8e-4f5d-b521-84b1cf3e69ce.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2d17584f-f29d-4ee2-a94f-b1c14795abb2/download) ([Detail](https://mdr.nims.go.jp/filesets/2d17584f-f29d-4ee2-a94f-b1c14795abb2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/aa21f226-6829-45bc-a4cc-bdb42210a9cb/download) ([Detail](https://mdr.nims.go.jp/filesets/aa21f226-6829-45bc-a4cc-bdb42210a9cb.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbc9d526-e2d7-4bad-81e9-75f03f93c76f/download) ([Detail](https://mdr.nims.go.jp/filesets/dbc9d526-e2d7-4bad-81e9-75f03f93c76f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63812f91-de30-4e59-95b8-05d7d19d2b29/download) ([Detail](https://mdr.nims.go.jp/filesets/63812f91-de30-4e59-95b8-05d7d19d2b29.md))

## Id

6c9eef50-36c2-4cd9-b7cc-cdb2b4db4cef

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-552547

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:46:35.368152Z

## Updated at

2023-05-14T09:52:02.968281Z

## Published at

2023-05-14T14:40:41.447678Z

## 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 SrBiIO2 / Cmcm (63) / materials id 552547
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SrBiIO2 / 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: SrBiIO2
  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-552547/
  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: SrBiIO2
  description: SrBiIO2
  identifier: mp-552547

## Chemical composition

- identifier: mp-552547
  description: SrBiIO2, Z=4

## Structure for specimen

- description: SrBiIO2 / Cmcm (63)
  category_description: SrBiIO2 / 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: edff15db-2bf1-4844-950f-d2185a74c051
  filename: band_structure.png
  content_type: image/png
  size: 76781
  md5: cf4188c93e42b39acbd31968665bac15
- id: eb3c3334-7c8e-4f5d-b521-84b1cf3e69ce
  filename: projected_dos.png
  content_type: image/png
  size: 33260
  md5: efa7ac8c342a2d68e7b0a520997dc382
- id: 2d17584f-f29d-4ee2-a94f-b1c14795abb2
  filename: thermal_properties.png
  content_type: image/png
  size: 26903
  md5: a22c296e8c416b4ff26407e4aaf5e0a1
- id: aa21f226-6829-45bc-a4cc-bdb42210a9cb
  filename: total_dos.png
  content_type: image/png
  size: 21443
  md5: 8005fbe19e1346fac6ddac4c9f1e7d13
- id: dbc9d526-e2d7-4bad-81e9-75f03f93c76f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 13144
  md5: 472b9498b5ecd30d92dbed03f8b23934
- id: 63812f91-de30-4e59-95b8-05d7d19d2b29
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 884
  md5: 3afb18eac38cfa093798ab7cbd793fa3

## Thumbnail

fileset_id: edff15db-2bf1-4844-950f-d2185a74c051
filename: band_structure.png