# Ab-initio phonon calculation for TaTl(GeO3)3 / P-6c2 (188) / materials id 540634

https://mdr.nims.go.jp/datasets/fda370e8-42d2-4c07-8d4c-64f0504dd4e6

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/28b0fdbe-e762-4918-9de3-f136a444950d/download) ([Detail](https://mdr.nims.go.jp/filesets/28b0fdbe-e762-4918-9de3-f136a444950d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6897d2e4-6037-4990-b57a-624ec6d542a6/download) ([Detail](https://mdr.nims.go.jp/filesets/6897d2e4-6037-4990-b57a-624ec6d542a6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f2038bb8-ccea-4396-860e-d835cf3dfc1e/download) ([Detail](https://mdr.nims.go.jp/filesets/f2038bb8-ccea-4396-860e-d835cf3dfc1e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9be460da-85c9-43be-ab32-55cdf2e4614f/download) ([Detail](https://mdr.nims.go.jp/filesets/9be460da-85c9-43be-ab32-55cdf2e4614f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/650fc289-e870-4cf1-bda2-447677ac30ce/download) ([Detail](https://mdr.nims.go.jp/filesets/650fc289-e870-4cf1-bda2-447677ac30ce.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b511ef5c-890c-4a39-9ae7-67e5cc0e176e/download) ([Detail](https://mdr.nims.go.jp/filesets/b511ef5c-890c-4a39-9ae7-67e5cc0e176e.md))

## Id

fda370e8-42d2-4c07-8d4c-64f0504dd4e6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-540634

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:38:26.474172Z

## Updated at

2023-05-14T09:52:09.454541Z

## Published at

2023-05-14T14:52:27.631464Z

## 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 TaTl(GeO3)3 / P-6c2 (188) / materials id
    540634
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TaTl(GeO3)3 / P-6c2 (188)
    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: TaTl(GeO3)3
  schema: not_defined
- subject: P-6c2 (188)
  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-540634/
  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: TaTl(GeO3)3
  description: TaTl(GeO3)3
  identifier: mp-540634

## Chemical composition

- identifier: mp-540634
  description: TaTl(GeO3)3, Z=2

## Structure for specimen

- description: TaTl(GeO3)3 / P-6c2 (188)
  category_description: TaTl(GeO3)3 / P-6c2 (188)

## 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: 28b0fdbe-e762-4918-9de3-f136a444950d
  filename: band_structure.png
  content_type: image/png
  size: 66151
  md5: f1df7555f5a1ca19913d4ae6fff549cd
- id: 6897d2e4-6037-4990-b57a-624ec6d542a6
  filename: projected_dos.png
  content_type: image/png
  size: 40101
  md5: 18f8e011c4768da3dd3c2582d7a29d35
- id: f2038bb8-ccea-4396-860e-d835cf3dfc1e
  filename: thermal_properties.png
  content_type: image/png
  size: 27498
  md5: 57493a7564ad09b9204b3480bbf246ed
- id: 9be460da-85c9-43be-ab32-55cdf2e4614f
  filename: total_dos.png
  content_type: image/png
  size: 24937
  md5: 49e023d11a344665ca8d6922dcbd7ad9
- id: 650fc289-e870-4cf1-bda2-447677ac30ce
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 21512
  md5: f2763ce129651980d3c9117252187d93
- id: b511ef5c-890c-4a39-9ae7-67e5cc0e176e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: 5c9c3404fb4e4290e5de29ba80f15454

## Thumbnail

fileset_id: 28b0fdbe-e762-4918-9de3-f136a444950d
filename: band_structure.png