# Ab-initio phonon calculation for BaCa(GaO2)4 / Imm2 (44) / materials id 561446

https://mdr.nims.go.jp/datasets/0caf9739-4c43-4518-96c3-d67309e287b6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e68d65f2-f0d2-49c0-8a19-87b43c18a474/download) ([Detail](https://mdr.nims.go.jp/filesets/e68d65f2-f0d2-49c0-8a19-87b43c18a474.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0c808e16-5841-4226-85c7-3d7ea9db6b81/download) ([Detail](https://mdr.nims.go.jp/filesets/0c808e16-5841-4226-85c7-3d7ea9db6b81.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/80e24e31-522d-4338-afcb-7b809dc10ff6/download) ([Detail](https://mdr.nims.go.jp/filesets/80e24e31-522d-4338-afcb-7b809dc10ff6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d237b82b-4735-46e1-b8fc-54e8e829ff72/download) ([Detail](https://mdr.nims.go.jp/filesets/d237b82b-4735-46e1-b8fc-54e8e829ff72.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b6e1524-45c5-4229-a194-f38050844f1c/download) ([Detail](https://mdr.nims.go.jp/filesets/6b6e1524-45c5-4229-a194-f38050844f1c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a206e783-fc84-4fab-b5fb-5a1f6434d370/download) ([Detail](https://mdr.nims.go.jp/filesets/a206e783-fc84-4fab-b5fb-5a1f6434d370.md))

## Id

0caf9739-4c43-4518-96c3-d67309e287b6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-561446

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:23:24.472872Z

## Updated at

2023-05-14T09:55:17.574526Z

## Published at

2023-05-14T14:46:18.082658Z

## 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 BaCa(GaO2)4 / Imm2 (44) / materials id 561446
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaCa(GaO2)4 / Imm2 (44)
    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: BaCa(GaO2)4
  schema: not_defined
- subject: Imm2 (44)
  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-561446/
  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: BaCa(GaO2)4
  description: BaCa(GaO2)4
  identifier: mp-561446

## Chemical composition

- identifier: mp-561446
  description: BaCa(GaO2)4, Z=2

## Structure for specimen

- description: BaCa(GaO2)4 / Imm2 (44)
  category_description: BaCa(GaO2)4 / Imm2 (44)

## 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: e68d65f2-f0d2-49c0-8a19-87b43c18a474
  filename: band_structure.png
  content_type: image/png
  size: 90803
  md5: 8bdd09a9d2783dbb3adbbecaa2df4321
- id: 0c808e16-5841-4226-85c7-3d7ea9db6b81
  filename: projected_dos.png
  content_type: image/png
  size: 51160
  md5: 3de43f02f6b62ec62190bc45747fe048
- id: 80e24e31-522d-4338-afcb-7b809dc10ff6
  filename: thermal_properties.png
  content_type: image/png
  size: 27021
  md5: ed6377458832face0cff67321624bf0b
- id: d237b82b-4735-46e1-b8fc-54e8e829ff72
  filename: total_dos.png
  content_type: image/png
  size: 27265
  md5: 471808d34f5e79c4ad6c0eb291081d10
- id: 6b6e1524-45c5-4229-a194-f38050844f1c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 27572
  md5: a7c77d0d016ebe7b07cf44f4df370c4a
- id: a206e783-fc84-4fab-b5fb-5a1f6434d370
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: 042bda9ac170746e98abdfc76e8a4864

## Thumbnail

fileset_id: e68d65f2-f0d2-49c0-8a19-87b43c18a474
filename: band_structure.png