# Ab-initio phonon calculation for BaBiBO4 / Pnma (62) / materials id 559186

https://mdr.nims.go.jp/datasets/e9c2c8c7-9960-4a79-8f7f-54cee20b6afb

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5931e1c5-b0f2-494c-891e-f9a74f90ba39/download) ([Detail](https://mdr.nims.go.jp/filesets/5931e1c5-b0f2-494c-891e-f9a74f90ba39.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1e59cde2-5906-4cca-bd7d-207123c26472/download) ([Detail](https://mdr.nims.go.jp/filesets/1e59cde2-5906-4cca-bd7d-207123c26472.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f6ebb888-75d4-477e-9a88-a66dc746c078/download) ([Detail](https://mdr.nims.go.jp/filesets/f6ebb888-75d4-477e-9a88-a66dc746c078.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4ceffe3e-fe07-4ee9-be9e-221a1c2f8b89/download) ([Detail](https://mdr.nims.go.jp/filesets/4ceffe3e-fe07-4ee9-be9e-221a1c2f8b89.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c08ab1a0-682b-4312-a94b-91019bcb8f10/download) ([Detail](https://mdr.nims.go.jp/filesets/c08ab1a0-682b-4312-a94b-91019bcb8f10.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3bb6168-ae76-4222-96c7-16fbdef6cea0/download) ([Detail](https://mdr.nims.go.jp/filesets/d3bb6168-ae76-4222-96c7-16fbdef6cea0.md))

## Id

e9c2c8c7-9960-4a79-8f7f-54cee20b6afb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559186

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:13:15.822085Z

## Updated at

2023-05-14T09:58:26.925722Z

## Published at

2023-05-14T14:44:26.837479Z

## 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 BaBiBO4 / Pnma (62) / materials id 559186
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaBiBO4 / Pnma (62)
    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: BaBiBO4
  schema: not_defined
- subject: Pnma (62)
  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-559186/
  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: BaBiBO4
  description: BaBiBO4
  identifier: mp-559186

## Chemical composition

- identifier: mp-559186
  description: BaBiBO4, Z=4

## Structure for specimen

- description: BaBiBO4 / Pnma (62)
  category_description: BaBiBO4 / Pnma (62)

## 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: 5931e1c5-b0f2-494c-891e-f9a74f90ba39
  filename: band_structure.png
  content_type: image/png
  size: 50920
  md5: ba8cc22bdc68e82080878326d9d45391
- id: 1e59cde2-5906-4cca-bd7d-207123c26472
  filename: projected_dos.png
  content_type: image/png
  size: 44715
  md5: 652a8619b8e8cbd7a914225d482a984b
- id: f6ebb888-75d4-477e-9a88-a66dc746c078
  filename: thermal_properties.png
  content_type: image/png
  size: 26836
  md5: 74e81041a2c2ddec9a8dcd606338f816
- id: 4ceffe3e-fe07-4ee9-be9e-221a1c2f8b89
  filename: total_dos.png
  content_type: image/png
  size: 25119
  md5: d871340b60671e31204d9d759dff4b88
- id: c08ab1a0-682b-4312-a94b-91019bcb8f10
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 28120
  md5: e3603d32fd89453ea4335714ab45888e
- id: d3bb6168-ae76-4222-96c7-16fbdef6cea0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: e70f924d91052f79776503c35ecfb9a8

## Thumbnail

fileset_id: 5931e1c5-b0f2-494c-891e-f9a74f90ba39
filename: band_structure.png