# Ab-initio phonon calculation for CaTa2O6 / Pnma (62) / materials id 18229

https://mdr.nims.go.jp/datasets/5479a383-26a1-49f2-b65a-3c932808934f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/9e9b19a3-4a06-4576-8b0c-c0370811abcf/download) ([Detail](https://mdr.nims.go.jp/filesets/9e9b19a3-4a06-4576-8b0c-c0370811abcf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9733c52a-e41b-48d1-a22c-ad9ff0800022/download) ([Detail](https://mdr.nims.go.jp/filesets/9733c52a-e41b-48d1-a22c-ad9ff0800022.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4ea5fd80-c707-4eca-987d-bfab1c3dfa4d/download) ([Detail](https://mdr.nims.go.jp/filesets/4ea5fd80-c707-4eca-987d-bfab1c3dfa4d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8f6c9102-a6b5-4f47-84ff-301c7b0ae127/download) ([Detail](https://mdr.nims.go.jp/filesets/8f6c9102-a6b5-4f47-84ff-301c7b0ae127.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55144a01-9686-4ca6-847c-61a8e2577e3e/download) ([Detail](https://mdr.nims.go.jp/filesets/55144a01-9686-4ca6-847c-61a8e2577e3e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e03e88c6-ec96-43a4-aeec-5fc1b4e89c83/download) ([Detail](https://mdr.nims.go.jp/filesets/e03e88c6-ec96-43a4-aeec-5fc1b4e89c83.md))

## Id

5479a383-26a1-49f2-b65a-3c932808934f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18229

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:30:50.578741Z

## Updated at

2023-05-14T09:35:21.357254Z

## Published at

2023-05-14T15:11:45.849881Z

## 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 CaTa2O6 / Pnma (62) / materials id 18229
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaTa2O6 / Pnma (62)
    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: CaTa2O6
  schema: not_defined
- subject: Pnma (62)
  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-18229/
  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: CaTa2O6
  description: CaTa2O6
  identifier: mp-18229

## Chemical composition

- identifier: mp-18229
  description: CaTa2O6, Z=4

## Structure for specimen

- description: CaTa2O6 / Pnma (62)
  category_description: CaTa2O6 / Pnma (62)

## 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: 9e9b19a3-4a06-4576-8b0c-c0370811abcf
  filename: band_structure.png
  content_type: image/png
  size: 111777
  md5: 2a5386aa44a17b122f03ae16e14f4a33
- id: 9733c52a-e41b-48d1-a22c-ad9ff0800022
  filename: projected_dos.png
  content_type: image/png
  size: 57330
  md5: 889c8ec69a2198dc925fef31330d8eb6
- id: 4ea5fd80-c707-4eca-987d-bfab1c3dfa4d
  filename: thermal_properties.png
  content_type: image/png
  size: 28589
  md5: dd0de426fe089fbf7834f7574e22fc7b
- id: 8f6c9102-a6b5-4f47-84ff-301c7b0ae127
  filename: total_dos.png
  content_type: image/png
  size: 28496
  md5: 2874a9193bd5c492f4185e45d6c22352
- id: 55144a01-9686-4ca6-847c-61a8e2577e3e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 43704
  md5: 54717993c52308803cac4627f3d7d1b4
- id: e03e88c6-ec96-43a4-aeec-5fc1b4e89c83
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: 0f94b9771b076700bf413ad462f74acb

## Thumbnail

fileset_id: 9e9b19a3-4a06-4576-8b0c-c0370811abcf
filename: band_structure.png