# Ab-initio phonon calculation for BeZnO2 / I-42d (122) / materials id 550433

https://mdr.nims.go.jp/datasets/0eed1ac4-3aa0-422f-a444-4d5a2c602a80

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/fffd7cc5-3965-452e-ba18-fe17a9925e57/download) ([Detail](https://mdr.nims.go.jp/filesets/fffd7cc5-3965-452e-ba18-fe17a9925e57.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7ad1cd95-ebf8-48e2-8690-0c62edb9c59e/download) ([Detail](https://mdr.nims.go.jp/filesets/7ad1cd95-ebf8-48e2-8690-0c62edb9c59e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9f1373a0-f5fd-463b-9aa6-48a33ef5bde1/download) ([Detail](https://mdr.nims.go.jp/filesets/9f1373a0-f5fd-463b-9aa6-48a33ef5bde1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bcfff700-d5db-4ff8-909f-3769488a11c5/download) ([Detail](https://mdr.nims.go.jp/filesets/bcfff700-d5db-4ff8-909f-3769488a11c5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74ea4aa1-868d-46e1-b008-1eb1d456f4ff/download) ([Detail](https://mdr.nims.go.jp/filesets/74ea4aa1-868d-46e1-b008-1eb1d456f4ff.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49db551d-4593-4745-bdc0-ebaeb09f2f4b/download) ([Detail](https://mdr.nims.go.jp/filesets/49db551d-4593-4745-bdc0-ebaeb09f2f4b.md))

## Id

0eed1ac4-3aa0-422f-a444-4d5a2c602a80

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-550433

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:45:40.529108Z

## Updated at

2023-05-14T09:51:16.043841Z

## Published at

2023-05-14T14:40:30.648413Z

## 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 BeZnO2 / I-42d (122) / materials id 550433
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BeZnO2 / I-42d (122)
    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: BeZnO2
  schema: not_defined
- subject: I-42d (122)
  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-550433/
  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: BeZnO2
  description: BeZnO2
  identifier: mp-550433

## Chemical composition

- identifier: mp-550433
  description: BeZnO2, Z=4

## Structure for specimen

- description: BeZnO2 / I-42d (122)
  category_description: BeZnO2 / I-42d (122)

## 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: fffd7cc5-3965-452e-ba18-fe17a9925e57
  filename: band_structure.png
  content_type: image/png
  size: 67664
  md5: 15a6e8e851e29dcb52643dd4587f8a0f
- id: 7ad1cd95-ebf8-48e2-8690-0c62edb9c59e
  filename: projected_dos.png
  content_type: image/png
  size: 38479
  md5: 50cb517d8b01d3eb008dc0472854190d
- id: 9f1373a0-f5fd-463b-9aa6-48a33ef5bde1
  filename: thermal_properties.png
  content_type: image/png
  size: 27622
  md5: fb700abac4015aeb5979329678aa2e86
- id: bcfff700-d5db-4ff8-909f-3769488a11c5
  filename: total_dos.png
  content_type: image/png
  size: 24264
  md5: 17a31bae09eaf7059d431d7ba2951fde
- id: 74ea4aa1-868d-46e1-b008-1eb1d456f4ff
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10036
  md5: '092c85151b3c1e81d96f4e6a149d984f'
- id: 49db551d-4593-4745-bdc0-ebaeb09f2f4b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 836
  md5: 5f31ae3e95905d5adbc4be9b0062c2b7

## Thumbnail

fileset_id: fffd7cc5-3965-452e-ba18-fe17a9925e57
filename: band_structure.png