# Ab-initio phonon calculation for BaCaI4 / P2/c (13) / materials id 753809

https://mdr.nims.go.jp/datasets/2192831e-8ab1-4d10-97dd-d84187c24d78

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/6253a681-cc59-4b0f-a575-3688027abf44/download) ([Detail](https://mdr.nims.go.jp/filesets/6253a681-cc59-4b0f-a575-3688027abf44.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2a02106e-20a3-41c2-b776-92a7c3a1899b/download) ([Detail](https://mdr.nims.go.jp/filesets/2a02106e-20a3-41c2-b776-92a7c3a1899b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/52d79620-96cb-4dbb-af25-eb1dd3d93ae1/download) ([Detail](https://mdr.nims.go.jp/filesets/52d79620-96cb-4dbb-af25-eb1dd3d93ae1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9a14ed12-b79e-452b-8289-aeb585af9f2e/download) ([Detail](https://mdr.nims.go.jp/filesets/9a14ed12-b79e-452b-8289-aeb585af9f2e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eb5395d-24d4-483c-8e7f-c3cfb9ce5b4c/download) ([Detail](https://mdr.nims.go.jp/filesets/5eb5395d-24d4-483c-8e7f-c3cfb9ce5b4c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11851ffe-d766-4f91-998b-36b083899f4d/download) ([Detail](https://mdr.nims.go.jp/filesets/11851ffe-d766-4f91-998b-36b083899f4d.md))

## Id

2192831e-8ab1-4d10-97dd-d84187c24d78

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753809

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:21:09.106360Z

## Updated at

2023-05-14T10:00:08.100327Z

## Published at

2023-05-14T14:57:09.040352Z

## 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 BaCaI4 / P2/c (13) / materials id 753809
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaCaI4 / P2/c (13)
    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: BaCaI4
  schema: not_defined
- subject: P2/c (13)
  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-753809/
  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: BaCaI4
  description: BaCaI4
  identifier: mp-753809

## Chemical composition

- identifier: mp-753809
  description: BaCaI4, Z=2

## Structure for specimen

- description: BaCaI4 / P2/c (13)
  category_description: BaCaI4 / P2/c (13)

## 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: 6253a681-cc59-4b0f-a575-3688027abf44
  filename: band_structure.png
  content_type: image/png
  size: 65803
  md5: 0d4bf623799e6089fdefb17c9714fc2a
- id: 2a02106e-20a3-41c2-b776-92a7c3a1899b
  filename: projected_dos.png
  content_type: image/png
  size: 48059
  md5: 64d820f0d6ad0a2bf09bff1f7526fa4e
- id: 52d79620-96cb-4dbb-af25-eb1dd3d93ae1
  filename: thermal_properties.png
  content_type: image/png
  size: 24684
  md5: '068c89dad0960363998fc3938abb46a0'
- id: 9a14ed12-b79e-452b-8289-aeb585af9f2e
  filename: total_dos.png
  content_type: image/png
  size: 24614
  md5: f7acb7757d83e2fe23ad5ac3e8251b4b
- id: 5eb5395d-24d4-483c-8e7f-c3cfb9ce5b4c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 25392
  md5: 2050611722ea8d7d0a1aa0a1b5b31b24
- id: 11851ffe-d766-4f91-998b-36b083899f4d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 892
  md5: 17d00d21d8a6ec3aec75a0dffc66568f

## Thumbnail

fileset_id: 6253a681-cc59-4b0f-a575-3688027abf44
filename: band_structure.png