# Ab-initio phonon calculation for Th2Ta2O9 / C222_1 (20) / materials id 29368

https://mdr.nims.go.jp/datasets/2a9db7b2-220b-4c99-99d8-9930594d7acc

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d4384201-6815-4175-b73e-e3164a5fead5/download) ([Detail](https://mdr.nims.go.jp/filesets/d4384201-6815-4175-b73e-e3164a5fead5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/16b8c7f6-4b11-465b-9dbc-d8b8cac3218c/download) ([Detail](https://mdr.nims.go.jp/filesets/16b8c7f6-4b11-465b-9dbc-d8b8cac3218c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2cc7d022-ed86-4418-a8ac-e35682399773/download) ([Detail](https://mdr.nims.go.jp/filesets/2cc7d022-ed86-4418-a8ac-e35682399773.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2354ca59-5d5d-4443-8204-2f9027d06e1c/download) ([Detail](https://mdr.nims.go.jp/filesets/2354ca59-5d5d-4443-8204-2f9027d06e1c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/687eb3b9-b043-4fb2-8bc2-35a08a8e3cc4/download) ([Detail](https://mdr.nims.go.jp/filesets/687eb3b9-b043-4fb2-8bc2-35a08a8e3cc4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffa23ce9-6e42-4e47-9a39-2dde0578a0d0/download) ([Detail](https://mdr.nims.go.jp/filesets/ffa23ce9-6e42-4e47-9a39-2dde0578a0d0.md))

## Id

2a9db7b2-220b-4c99-99d8-9930594d7acc

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29368

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:08:45.966821Z

## Updated at

2023-05-14T09:49:20.365293Z

## Published at

2023-05-14T14:51:37.419265Z

## 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 Th2Ta2O9 / C222_1 (20) / materials id 29368
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Th2Ta2O9 / C222_1 (20)
    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: Th2Ta2O9
  schema: not_defined
- subject: C222_1 (20)
  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-29368/
  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: Th2Ta2O9
  description: Th2Ta2O9
  identifier: mp-29368

## Chemical composition

- identifier: mp-29368
  description: Th2Ta2O9, Z=8

## Structure for specimen

- description: Th2Ta2O9 / C222_1 (20)
  category_description: Th2Ta2O9 / C222_1 (20)

## 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: d4384201-6815-4175-b73e-e3164a5fead5
  filename: band_structure.png
  content_type: image/png
  size: 98215
  md5: 98c18da9c588220a56c9070e5ee54585
- id: 16b8c7f6-4b11-465b-9dbc-d8b8cac3218c
  filename: projected_dos.png
  content_type: image/png
  size: 87337
  md5: 6c72edeb15059851e5654a5a445a0128
- id: 2cc7d022-ed86-4418-a8ac-e35682399773
  filename: thermal_properties.png
  content_type: image/png
  size: 27136
  md5: 764453a715e3cb0e87d7803173080b9e
- id: 2354ca59-5d5d-4443-8204-2f9027d06e1c
  filename: total_dos.png
  content_type: image/png
  size: 30555
  md5: 82b7d94f22304b902e7ab9f6c099bea4
- id: 687eb3b9-b043-4fb2-8bc2-35a08a8e3cc4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 86300
  md5: 02dbf8e629bdaee28ab360bd9945d436
- id: ffa23ce9-6e42-4e47-9a39-2dde0578a0d0
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1380
  md5: ea549c178fcfac69116a7105bd7a7a28

## Thumbnail

fileset_id: d4384201-6815-4175-b73e-e3164a5fead5
filename: band_structure.png