# Ab-initio phonon calculation for Ba2InBiS5 / Cmc2_1 (36) / materials id 864638

https://mdr.nims.go.jp/datasets/b50876a2-4651-4f7a-8783-a6f210ad116e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/fb356433-260a-4d76-8e5d-0929da72d2cb/download) ([Detail](https://mdr.nims.go.jp/filesets/fb356433-260a-4d76-8e5d-0929da72d2cb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/48545d7c-9e32-4b0a-8852-78ffe89be2c5/download) ([Detail](https://mdr.nims.go.jp/filesets/48545d7c-9e32-4b0a-8852-78ffe89be2c5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b3844aba-bd87-4bb0-a075-ac2d2c8dbd31/download) ([Detail](https://mdr.nims.go.jp/filesets/b3844aba-bd87-4bb0-a075-ac2d2c8dbd31.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b8621315-7027-4268-87c1-d5adb13e99c8/download) ([Detail](https://mdr.nims.go.jp/filesets/b8621315-7027-4268-87c1-d5adb13e99c8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b479e4f-d866-40f4-b402-49618c2a08d9/download) ([Detail](https://mdr.nims.go.jp/filesets/4b479e4f-d866-40f4-b402-49618c2a08d9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bb6ff5f-bed9-4812-bfa4-db07908b4507/download) ([Detail](https://mdr.nims.go.jp/filesets/9bb6ff5f-bed9-4812-bfa4-db07908b4507.md))

## Id

b50876a2-4651-4f7a-8783-a6f210ad116e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-864638

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:55:50.004361Z

## Updated at

2023-05-14T10:08:36.979057Z

## Published at

2023-05-14T15:00:18.710339Z

## 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 Ba2InBiS5 / Cmc2_1 (36) / materials id 864638
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2InBiS5 / Cmc2_1 (36)
    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: Ba2InBiS5
  schema: not_defined
- subject: Cmc2_1 (36)
  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-864638/
  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: Ba2InBiS5
  description: Ba2InBiS5
  identifier: mp-864638

## Chemical composition

- identifier: mp-864638
  description: Ba2InBiS5, Z=4

## Structure for specimen

- description: Ba2InBiS5 / Cmc2_1 (36)
  category_description: Ba2InBiS5 / Cmc2_1 (36)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 119395
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- id: 48545d7c-9e32-4b0a-8852-78ffe89be2c5
  filename: projected_dos.png
  content_type: image/png
  size: 41915
  md5: f445f9cbec2af55d4ba35f4d451173a6
- id: b3844aba-bd87-4bb0-a075-ac2d2c8dbd31
  filename: thermal_properties.png
  content_type: image/png
  size: 26658
  md5: e806222303fdb387a9e681b956d13217
- id: b8621315-7027-4268-87c1-d5adb13e99c8
  filename: total_dos.png
  content_type: image/png
  size: 27256
  md5: 91387a02804fde2f7240ace5c9c30c63
- id: 4b479e4f-d866-40f4-b402-49618c2a08d9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45368
  md5: 9ec9246ecdbd31dc50a99a9b2e692021
- id: 9bb6ff5f-bed9-4812-bfa4-db07908b4507
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 87cf66f4138ebc57207c370c845a03ff

## Thumbnail

fileset_id: fb356433-260a-4d76-8e5d-0929da72d2cb
filename: band_structure.png