# Ab-initio phonon calculation for CaTeO3 / P2_1 (4) / materials id 17008

https://mdr.nims.go.jp/datasets/87b9f601-0c16-4c23-8aa7-d30b20c75578

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/33279932-d03c-406b-86eb-d4b9e7642168/download) ([Detail](https://mdr.nims.go.jp/filesets/33279932-d03c-406b-86eb-d4b9e7642168.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ad8665ec-dfa3-4ca7-9a29-0aae8c7ebbf8/download) ([Detail](https://mdr.nims.go.jp/filesets/ad8665ec-dfa3-4ca7-9a29-0aae8c7ebbf8.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/57226d86-baa5-46fc-95f8-40f81451f572/download) ([Detail](https://mdr.nims.go.jp/filesets/57226d86-baa5-46fc-95f8-40f81451f572.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b277427c-2c76-4ef1-8b45-2654986561bd/download) ([Detail](https://mdr.nims.go.jp/filesets/b277427c-2c76-4ef1-8b45-2654986561bd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44c6d40a-3254-438f-a264-efa23429b77d/download) ([Detail](https://mdr.nims.go.jp/filesets/44c6d40a-3254-438f-a264-efa23429b77d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96c064ba-a8dd-400a-95e7-f005e1796455/download) ([Detail](https://mdr.nims.go.jp/filesets/96c064ba-a8dd-400a-95e7-f005e1796455.md))

## Id

87b9f601-0c16-4c23-8aa7-d30b20c75578

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17008

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:24:11.972666Z

## Updated at

2023-05-14T09:34:06.975693Z

## Published at

2023-05-14T15:10:44.962798Z

## 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 CaTeO3 / P2_1 (4) / materials id 17008
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaTeO3 / P2_1 (4)
    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: CaTeO3
  schema: not_defined
- subject: P2_1 (4)
  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-17008/
  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: CaTeO3
  description: CaTeO3
  identifier: mp-17008

## Chemical composition

- identifier: mp-17008
  description: CaTeO3, Z=6

## Structure for specimen

- description: CaTeO3 / P2_1 (4)
  category_description: CaTeO3 / P2_1 (4)

## 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: 33279932-d03c-406b-86eb-d4b9e7642168
  filename: band_structure.png
  content_type: image/png
  size: 73966
  md5: 1c6e28d848acb3b97736bea433afd245
- id: ad8665ec-dfa3-4ca7-9a29-0aae8c7ebbf8
  filename: projected_dos.png
  content_type: image/png
  size: 64455
  md5: 1c0b4f460320d67392eff575961acf7c
- id: 57226d86-baa5-46fc-95f8-40f81451f572
  filename: thermal_properties.png
  content_type: image/png
  size: 25892
  md5: d3a4047e2270ae16e4953ea5cc2c0fe8
- id: b277427c-2c76-4ef1-8b45-2654986561bd
  filename: total_dos.png
  content_type: image/png
  size: 29783
  md5: ef86b9a9cc8437dad0034f4891ac14dd
- id: 44c6d40a-3254-438f-a264-efa23429b77d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 106972
  md5: 5e019098e3c52acea0dc67de01eadf13
- id: 96c064ba-a8dd-400a-95e7-f005e1796455
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1212
  md5: 8bbb0f8a6b07d4be62354115317432b3

## Thumbnail

fileset_id: 33279932-d03c-406b-86eb-d4b9e7642168
filename: band_structure.png