# Ab-initio phonon calculation for BaLaAlO4 / P2_12_12_1 (19) / materials id 16934

https://mdr.nims.go.jp/datasets/dbcaa298-8ef9-4493-bc5a-e4ad9ec6b5d7

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/cfeea058-8427-43da-967c-32aaf7f43d5b/download) ([Detail](https://mdr.nims.go.jp/filesets/cfeea058-8427-43da-967c-32aaf7f43d5b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a0833f39-271d-436c-8b20-6bd723610298/download) ([Detail](https://mdr.nims.go.jp/filesets/a0833f39-271d-436c-8b20-6bd723610298.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1007aedd-21d7-4d41-906e-7f00d7f0fddd/download) ([Detail](https://mdr.nims.go.jp/filesets/1007aedd-21d7-4d41-906e-7f00d7f0fddd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/def0715c-94c9-42a7-812a-a92d6e0fbbed/download) ([Detail](https://mdr.nims.go.jp/filesets/def0715c-94c9-42a7-812a-a92d6e0fbbed.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86e9b2e6-69bd-4b07-93d8-34aa2e05baf4/download) ([Detail](https://mdr.nims.go.jp/filesets/86e9b2e6-69bd-4b07-93d8-34aa2e05baf4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2ef1c10-ab09-4670-87b4-8949628b70f6/download) ([Detail](https://mdr.nims.go.jp/filesets/d2ef1c10-ab09-4670-87b4-8949628b70f6.md))

## Id

dbcaa298-8ef9-4493-bc5a-e4ad9ec6b5d7

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16934

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:23:48.311628Z

## Updated at

2023-05-14T09:33:11.001749Z

## Published at

2023-05-14T15:10:40.620434Z

## 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 BaLaAlO4 / P2_12_12_1 (19) / materials id
    16934
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaLaAlO4 / P2_12_12_1 (19)
    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: BaLaAlO4
  schema: not_defined
- subject: P2_12_12_1 (19)
  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-16934/
  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: BaLaAlO4
  description: BaLaAlO4
  identifier: mp-16934

## Chemical composition

- identifier: mp-16934
  description: BaLaAlO4, Z=4

## Structure for specimen

- description: BaLaAlO4 / P2_12_12_1 (19)
  category_description: BaLaAlO4 / P2_12_12_1 (19)

## 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: cfeea058-8427-43da-967c-32aaf7f43d5b
  filename: band_structure.png
  content_type: image/png
  size: 85897
  md5: 1e01cfa43bd72bd7d582a78d761ab1bc
- id: a0833f39-271d-436c-8b20-6bd723610298
  filename: projected_dos.png
  content_type: image/png
  size: 47306
  md5: c9a128ffa6cb4a0051538350415cbe62
- id: 1007aedd-21d7-4d41-906e-7f00d7f0fddd
  filename: thermal_properties.png
  content_type: image/png
  size: 27555
  md5: 29be0ffd9714ebf343440b956b20d84e
- id: def0715c-94c9-42a7-812a-a92d6e0fbbed
  filename: total_dos.png
  content_type: image/png
  size: 28613
  md5: b6e1759c0160e4cc6f4c570ecf270281
- id: 86e9b2e6-69bd-4b07-93d8-34aa2e05baf4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 49160
  md5: f12a5f5fdd9f54b2455b27a5eb9e14e8
- id: d2ef1c10-ab09-4670-87b4-8949628b70f6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1088
  md5: bc2c532b474f2a86c83097293410a5fb

## Thumbnail

fileset_id: cfeea058-8427-43da-967c-32aaf7f43d5b
filename: band_structure.png