# Ab-initio phonon calculation for BaB4O7 / Pnma (62) / materials id 556974

https://mdr.nims.go.jp/datasets/015395b8-b044-49f5-b31d-ff2f3fa3b410

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/c99bc311-d3f5-4402-b484-4bc8164aa5bc/download) ([Detail](https://mdr.nims.go.jp/filesets/c99bc311-d3f5-4402-b484-4bc8164aa5bc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/71311bfd-338f-47e4-9d82-0945d035d0c6/download) ([Detail](https://mdr.nims.go.jp/filesets/71311bfd-338f-47e4-9d82-0945d035d0c6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/cb72a67a-75c6-4c88-ba33-a3381e8aecd8/download) ([Detail](https://mdr.nims.go.jp/filesets/cb72a67a-75c6-4c88-ba33-a3381e8aecd8.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f7867db8-ded4-4b0f-9ee0-cf87c3b0c461/download) ([Detail](https://mdr.nims.go.jp/filesets/f7867db8-ded4-4b0f-9ee0-cf87c3b0c461.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb036578-6ec4-438f-918a-61013f169d8d/download) ([Detail](https://mdr.nims.go.jp/filesets/eb036578-6ec4-438f-918a-61013f169d8d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d6b2458-acc5-4407-814a-e70f0e9e0514/download) ([Detail](https://mdr.nims.go.jp/filesets/1d6b2458-acc5-4407-814a-e70f0e9e0514.md))

## Id

015395b8-b044-49f5-b31d-ff2f3fa3b410

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556974

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:03:01.459502Z

## Updated at

2023-05-14T09:54:13.104491Z

## Published at

2023-05-14T14:42:58.291466Z

## 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 BaB4O7 / Pnma (62) / materials id 556974
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaB4O7 / 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: BaB4O7
  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-556974/
  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: BaB4O7
  description: BaB4O7
  identifier: mp-556974

## Chemical composition

- identifier: mp-556974
  description: BaB4O7, Z=4

## Structure for specimen

- description: BaB4O7 / Pnma (62)
  category_description: BaB4O7 / 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: c99bc311-d3f5-4402-b484-4bc8164aa5bc
  filename: band_structure.png
  content_type: image/png
  size: 131724
  md5: b29bfab34b9f1c41a3d88a7a59e52c0b
- id: 71311bfd-338f-47e4-9d82-0945d035d0c6
  filename: projected_dos.png
  content_type: image/png
  size: 35187
  md5: b4e163d822ccec2dbb456568d8b7e18a
- id: cb72a67a-75c6-4c88-ba33-a3381e8aecd8
  filename: thermal_properties.png
  content_type: image/png
  size: 29342
  md5: 1bfe2c64dbbafdf74967cb296d5db004
- id: f7867db8-ded4-4b0f-9ee0-cf87c3b0c461
  filename: total_dos.png
  content_type: image/png
  size: 25502
  md5: c392d39cc4df1ba53ec2f7b6fa64d792
- id: eb036578-6ec4-438f-918a-61013f169d8d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 55588
  md5: f399ab653e239d48271833d662e6d123
- id: 1d6b2458-acc5-4407-814a-e70f0e9e0514
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1140
  md5: 04e9878d0eee903bfabccdb7f8e55c5e

## Thumbnail

fileset_id: c99bc311-d3f5-4402-b484-4bc8164aa5bc
filename: band_structure.png