# Ab-initio phonon calculation for CaZrO3 / Pba2 (32) / materials id 776024

https://mdr.nims.go.jp/datasets/c2f96d93-f900-42c4-8ae1-ea8e0b1dbc80

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a97e816e-88ac-423c-bd60-4c03f61709a8/download) ([Detail](https://mdr.nims.go.jp/filesets/a97e816e-88ac-423c-bd60-4c03f61709a8.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d961094b-d5d9-48f2-9da7-8e7eb359e59c/download) ([Detail](https://mdr.nims.go.jp/filesets/d961094b-d5d9-48f2-9da7-8e7eb359e59c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/319c46af-b171-4eb3-9f26-6a6003d5171b/download) ([Detail](https://mdr.nims.go.jp/filesets/319c46af-b171-4eb3-9f26-6a6003d5171b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a9971bd7-7582-4f72-bdbb-debd7ced2abd/download) ([Detail](https://mdr.nims.go.jp/filesets/a9971bd7-7582-4f72-bdbb-debd7ced2abd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/529e3a59-e391-49f8-aa31-506aab8b97ef/download) ([Detail](https://mdr.nims.go.jp/filesets/529e3a59-e391-49f8-aa31-506aab8b97ef.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e01e124-733d-4f21-be82-71a4a882d116/download) ([Detail](https://mdr.nims.go.jp/filesets/2e01e124-733d-4f21-be82-71a4a882d116.md))

## Id

c2f96d93-f900-42c4-8ae1-ea8e0b1dbc80

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-776024

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:45:51.427890Z

## Updated at

2023-05-14T10:03:06.916075Z

## Published at

2023-05-14T14:54:03.224981Z

## 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 CaZrO3 / Pba2 (32) / materials id 776024
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaZrO3 / Pba2 (32)
    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: CaZrO3
  schema: not_defined
- subject: Pba2 (32)
  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-776024/
  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: CaZrO3
  description: CaZrO3
  identifier: mp-776024

## Chemical composition

- identifier: mp-776024
  description: CaZrO3, Z=8

## Structure for specimen

- description: CaZrO3 / Pba2 (32)
  category_description: CaZrO3 / Pba2 (32)

## 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: a97e816e-88ac-423c-bd60-4c03f61709a8
  filename: band_structure.png
  content_type: image/png
  size: 123260
  md5: 5362c89b788b6615c2781294bbbd4346
- id: d961094b-d5d9-48f2-9da7-8e7eb359e59c
  filename: projected_dos.png
  content_type: image/png
  size: 66673
  md5: 9c91738a38ab05350fdf228be9c7fb27
- id: 319c46af-b171-4eb3-9f26-6a6003d5171b
  filename: thermal_properties.png
  content_type: image/png
  size: 28535
  md5: 0f3ea26276841d4bed57854d62b81021
- id: a9971bd7-7582-4f72-bdbb-debd7ced2abd
  filename: total_dos.png
  content_type: image/png
  size: 25841
  md5: 5693011feec038749b6c4d58d63f130a
- id: 529e3a59-e391-49f8-aa31-506aab8b97ef
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 50408
  md5: b543b62088999b1976438f33ba1ceccf
- id: 2e01e124-733d-4f21-be82-71a4a882d116
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1048
  md5: ca87ec645ccca411e5b2e3c0e1406b51

## Thumbnail

fileset_id: a97e816e-88ac-423c-bd60-4c03f61709a8
filename: band_structure.png