# Ab-initio phonon calculation for Ba(InSe2)2 / Fddd (70) / materials id 21766

https://mdr.nims.go.jp/datasets/cad9fafc-3529-4439-a653-75eb1e4bf3b1

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/33195839-8e23-42b6-82ce-c759ff6ddab7/download) ([Detail](https://mdr.nims.go.jp/filesets/33195839-8e23-42b6-82ce-c759ff6ddab7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4de64868-7135-4ecc-b24f-a4ed8ce263b7/download) ([Detail](https://mdr.nims.go.jp/filesets/4de64868-7135-4ecc-b24f-a4ed8ce263b7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/425d0aab-6c17-4d4f-ad5d-5cef3eb26058/download) ([Detail](https://mdr.nims.go.jp/filesets/425d0aab-6c17-4d4f-ad5d-5cef3eb26058.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b2f2cefd-4246-4a95-bde3-18df26f863a4/download) ([Detail](https://mdr.nims.go.jp/filesets/b2f2cefd-4246-4a95-bde3-18df26f863a4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22bf9033-043b-4374-9abe-c5d2e9e0f73d/download) ([Detail](https://mdr.nims.go.jp/filesets/22bf9033-043b-4374-9abe-c5d2e9e0f73d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0657c1ff-9a10-46c8-88ca-c50f4ddb4c60/download) ([Detail](https://mdr.nims.go.jp/filesets/0657c1ff-9a10-46c8-88ca-c50f4ddb4c60.md))

## Id

cad9fafc-3529-4439-a653-75eb1e4bf3b1

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-21766

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:36:47.116656Z

## Updated at

2023-05-14T09:33:34.147980Z

## Published at

2023-05-14T15:15:04.463647Z

## 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 Ba(InSe2)2 / Fddd (70) / materials id 21766
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba(InSe2)2 / Fddd (70)
    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: Ba(InSe2)2
  schema: not_defined
- subject: Fddd (70)
  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-21766/
  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: Ba(InSe2)2
  description: Ba(InSe2)2
  identifier: mp-21766

## Chemical composition

- identifier: mp-21766
  description: Ba(InSe2)2, Z=32

## Structure for specimen

- description: Ba(InSe2)2 / Fddd (70)
  category_description: Ba(InSe2)2 / Fddd (70)

## 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: 33195839-8e23-42b6-82ce-c759ff6ddab7
  filename: band_structure.png
  content_type: image/png
  size: 77970
  md5: 68b15eee1f1fafc40713fd3dfdfe960a
- id: 4de64868-7135-4ecc-b24f-a4ed8ce263b7
  filename: projected_dos.png
  content_type: image/png
  size: 51377
  md5: b728b526608e2636b56c9794bf43bad0
- id: 425d0aab-6c17-4d4f-ad5d-5cef3eb26058
  filename: thermal_properties.png
  content_type: image/png
  size: 25038
  md5: 80d5f4839826d5ff152d99bdd6facb04
- id: b2f2cefd-4246-4a95-bde3-18df26f863a4
  filename: total_dos.png
  content_type: image/png
  size: 28628
  md5: 84724dcf6912c6c5ab2e4e187bffad70
- id: 22bf9033-043b-4374-9abe-c5d2e9e0f73d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 88148
  md5: 7d4abd503619336ed0a00be56b101373
- id: 0657c1ff-9a10-46c8-88ca-c50f4ddb4c60
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1544
  md5: ac18c1747ed363b38ae0c9bad9683f9f

## Thumbnail

fileset_id: 33195839-8e23-42b6-82ce-c759ff6ddab7
filename: band_structure.png