# Ab-initio phonon calculation for BaIn2O4 / P2_1/c (14) / materials id 578629

https://mdr.nims.go.jp/datasets/c1ce3bee-385e-456d-8991-040e194065b3

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/4c82c666-5c1e-47ce-97b2-78565cb255d8/download) ([Detail](https://mdr.nims.go.jp/filesets/4c82c666-5c1e-47ce-97b2-78565cb255d8.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/81587bd2-1fe3-4378-95e0-d09fc37f9474/download) ([Detail](https://mdr.nims.go.jp/filesets/81587bd2-1fe3-4378-95e0-d09fc37f9474.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/44ff0bb2-fe6e-4c61-888a-ec6dc9aefd11/download) ([Detail](https://mdr.nims.go.jp/filesets/44ff0bb2-fe6e-4c61-888a-ec6dc9aefd11.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4c17f26c-2f60-4e37-aa90-a51905e01426/download) ([Detail](https://mdr.nims.go.jp/filesets/4c17f26c-2f60-4e37-aa90-a51905e01426.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bdc6eb28-6642-405f-912b-91c8c7e163c8/download) ([Detail](https://mdr.nims.go.jp/filesets/bdc6eb28-6642-405f-912b-91c8c7e163c8.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da83a8d0-8324-4a4f-911e-6cf78b2822b3/download) ([Detail](https://mdr.nims.go.jp/filesets/da83a8d0-8324-4a4f-911e-6cf78b2822b3.md))

## Id

c1ce3bee-385e-456d-8991-040e194065b3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-578629

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:40:28.214268Z

## Updated at

2023-05-14T09:58:41.008993Z

## Published at

2023-05-14T15:13:37.526063Z

## 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 BaIn2O4 / P2_1/c (14) / materials id 578629
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaIn2O4 / P2_1/c (14)
    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: BaIn2O4
  schema: not_defined
- subject: P2_1/c (14)
  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-578629/
  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: BaIn2O4
  description: BaIn2O4
  identifier: mp-578629

## Chemical composition

- identifier: mp-578629
  description: BaIn2O4, Z=8

## Structure for specimen

- description: BaIn2O4 / P2_1/c (14)
  category_description: BaIn2O4 / P2_1/c (14)

## 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: 4c82c666-5c1e-47ce-97b2-78565cb255d8
  filename: band_structure.png
  content_type: image/png
  size: 100143
  md5: 8a4498d9bbe5bee167913694ea1c2fd0
- id: 81587bd2-1fe3-4378-95e0-d09fc37f9474
  filename: projected_dos.png
  content_type: image/png
  size: 70422
  md5: 8589253fe2bfc2440fe09ce95294e14c
- id: 44ff0bb2-fe6e-4c61-888a-ec6dc9aefd11
  filename: thermal_properties.png
  content_type: image/png
  size: 28035
  md5: c611e38e997cf15d1ac910f2dc2cf8db
- id: 4c17f26c-2f60-4e37-aa90-a51905e01426
  filename: total_dos.png
  content_type: image/png
  size: 30046
  md5: eba7065506b5cbd39ad8338ce641a979
- id: bdc6eb28-6642-405f-912b-91c8c7e163c8
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 95592
  md5: ccb365ea782434959580d1e046ff5540
- id: da83a8d0-8324-4a4f-911e-6cf78b2822b3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1336
  md5: 8d6de98c63081c487622e5b6127131c3

## Thumbnail

fileset_id: 4c82c666-5c1e-47ce-97b2-78565cb255d8
filename: band_structure.png