# Ab-initio phonon calculation for Ba5Er2ZrAl2O13 / P6_3/mmc (194) / materials id 558566

https://mdr.nims.go.jp/datasets/cca726ba-8921-4ff5-8a13-44f4657a749a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/15fb2e0a-0faa-45c1-8365-92e43bfc55fb/download) ([Detail](https://mdr.nims.go.jp/filesets/15fb2e0a-0faa-45c1-8365-92e43bfc55fb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/399499f0-7a35-4499-8b5a-351bb66f27a8/download) ([Detail](https://mdr.nims.go.jp/filesets/399499f0-7a35-4499-8b5a-351bb66f27a8.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2120bc68-accb-4b94-9194-b19aeecbe1bd/download) ([Detail](https://mdr.nims.go.jp/filesets/2120bc68-accb-4b94-9194-b19aeecbe1bd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/511a52aa-18d0-4c91-9738-54b8de835b6c/download) ([Detail](https://mdr.nims.go.jp/filesets/511a52aa-18d0-4c91-9738-54b8de835b6c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a7bae76-3a66-436b-bf1a-409306f8e9ae/download) ([Detail](https://mdr.nims.go.jp/filesets/1a7bae76-3a66-436b-bf1a-409306f8e9ae.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b921f97-a7ef-4595-a232-d4d60963c74a/download) ([Detail](https://mdr.nims.go.jp/filesets/8b921f97-a7ef-4595-a232-d4d60963c74a.md))

## Id

cca726ba-8921-4ff5-8a13-44f4657a749a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558566

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:10:36.586801Z

## Updated at

2023-05-14T09:57:22.558354Z

## Published at

2023-05-14T14:44:04.582482Z

## 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 Ba5Er2ZrAl2O13 / P6_3/mmc (194) / materials
    id 558566
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba5Er2ZrAl2O13 / P6_3/mmc (194)
    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: Ba5Er2ZrAl2O13
  schema: not_defined
- subject: P6_3/mmc (194)
  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-558566/
  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: Ba5Er2ZrAl2O13
  description: Ba5Er2ZrAl2O13
  identifier: mp-558566

## Chemical composition

- identifier: mp-558566
  description: Ba5Er2ZrAl2O13, Z=2

## Structure for specimen

- description: Ba5Er2ZrAl2O13 / P6_3/mmc (194)
  category_description: Ba5Er2ZrAl2O13 / P6_3/mmc (194)

## 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: 55238
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- id: 399499f0-7a35-4499-8b5a-351bb66f27a8
  filename: projected_dos.png
  content_type: image/png
  size: 27731
  md5: 769fe54538cab25c2586c9c00e30725c
- id: 2120bc68-accb-4b94-9194-b19aeecbe1bd
  filename: thermal_properties.png
  content_type: image/png
  size: 28182
  md5: b6c8370a67f8dedb4797c059e1de69ba
- id: 511a52aa-18d0-4c91-9738-54b8de835b6c
  filename: total_dos.png
  content_type: image/png
  size: 21726
  md5: 26f7054715dc05ba2494e7926554fb16
- id: 1a7bae76-3a66-436b-bf1a-409306f8e9ae
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10568
  md5: 22212786c2f7526a64c124124e86491d
- id: 8b921f97-a7ef-4595-a232-d4d60963c74a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1060
  md5: cc8d5535f5d60f6bd5d8f9a0085337c3

## Thumbnail

fileset_id: 15fb2e0a-0faa-45c1-8365-92e43bfc55fb
filename: band_structure.png