# Ab-initio phonon calculation for BaLa2BeO5 / P2_1/c (14) / materials id 18414

https://mdr.nims.go.jp/datasets/b1fad2c1-92e1-4d14-acae-adf5b500fd73

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/104d3463-e6b7-48ce-82de-8cc59f5bd51c/download) ([Detail](https://mdr.nims.go.jp/filesets/104d3463-e6b7-48ce-82de-8cc59f5bd51c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b0eed9f3-064b-40d1-95ff-61ad3b9f5446/download) ([Detail](https://mdr.nims.go.jp/filesets/b0eed9f3-064b-40d1-95ff-61ad3b9f5446.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8ee9da36-cd22-48d9-8f79-0e6aed286c96/download) ([Detail](https://mdr.nims.go.jp/filesets/8ee9da36-cd22-48d9-8f79-0e6aed286c96.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7094b12b-993d-4e5e-b30b-570bc9f28168/download) ([Detail](https://mdr.nims.go.jp/filesets/7094b12b-993d-4e5e-b30b-570bc9f28168.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8558013c-1ee1-4c7a-bdc8-267b35ef79d1/download) ([Detail](https://mdr.nims.go.jp/filesets/8558013c-1ee1-4c7a-bdc8-267b35ef79d1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a919fc4a-d68c-418c-8082-1d49c8a0a300/download) ([Detail](https://mdr.nims.go.jp/filesets/a919fc4a-d68c-418c-8082-1d49c8a0a300.md))

## Id

b1fad2c1-92e1-4d14-acae-adf5b500fd73

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18414

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:31:49.291738Z

## Updated at

2023-05-14T09:41:20.535990Z

## Published at

2023-05-14T15:11:52.651318Z

## 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 BaLa2BeO5 / P2_1/c (14) / materials id 18414
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaLa2BeO5 / P2_1/c (14)
    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: BaLa2BeO5
  schema: not_defined
- subject: P2_1/c (14)
  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-18414/
  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: BaLa2BeO5
  description: BaLa2BeO5
  identifier: mp-18414

## Chemical composition

- identifier: mp-18414
  description: BaLa2BeO5, Z=4

## Structure for specimen

- description: BaLa2BeO5 / P2_1/c (14)
  category_description: BaLa2BeO5 / P2_1/c (14)

## 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: 104d3463-e6b7-48ce-82de-8cc59f5bd51c
  filename: band_structure.png
  content_type: image/png
  size: 87494
  md5: 29485a7ffb27154e039406fbf4c8b008
- id: b0eed9f3-064b-40d1-95ff-61ad3b9f5446
  filename: projected_dos.png
  content_type: image/png
  size: 59882
  md5: 9881ed27025ca6cc4393b4336d4830bd
- id: 8ee9da36-cd22-48d9-8f79-0e6aed286c96
  filename: thermal_properties.png
  content_type: image/png
  size: 28303
  md5: 54d7408a187cf5cdc9ec8637ef0c3b5b
- id: 7094b12b-993d-4e5e-b30b-570bc9f28168
  filename: total_dos.png
  content_type: image/png
  size: 28490
  md5: 5a9c61aa71be3ea359464d27afe7f75c
- id: 8558013c-1ee1-4c7a-bdc8-267b35ef79d1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 77924
  md5: c4afb2303b7c892d0f640ece120cbcdf
- id: a919fc4a-d68c-418c-8082-1d49c8a0a300
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1108
  md5: a218cfad7ae268a4e58e2db254fbbd84

## Thumbnail

fileset_id: 104d3463-e6b7-48ce-82de-8cc59f5bd51c
filename: band_structure.png