# Ab-initio phonon calculation for Tl2S / R3 (146) / materials id 667

https://mdr.nims.go.jp/datasets/d55e571c-9619-4a7a-b2ea-89e7845b3954

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ad74c300-e1be-43cd-8c77-fde3741092cb/download) ([Detail](https://mdr.nims.go.jp/filesets/ad74c300-e1be-43cd-8c77-fde3741092cb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/620991a4-7f5f-478c-841c-1c49a43c0b91/download) ([Detail](https://mdr.nims.go.jp/filesets/620991a4-7f5f-478c-841c-1c49a43c0b91.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3995a6d4-fda1-4f47-8754-0ad69b08e56d/download) ([Detail](https://mdr.nims.go.jp/filesets/3995a6d4-fda1-4f47-8754-0ad69b08e56d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6a781c20-cb2e-416d-9e56-54306a4fe098/download) ([Detail](https://mdr.nims.go.jp/filesets/6a781c20-cb2e-416d-9e56-54306a4fe098.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/623d7a3d-efaa-48c5-8701-ba41dce7e48d/download) ([Detail](https://mdr.nims.go.jp/filesets/623d7a3d-efaa-48c5-8701-ba41dce7e48d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91fb578d-787a-4996-b8cc-841bf1f01efa/download) ([Detail](https://mdr.nims.go.jp/filesets/91fb578d-787a-4996-b8cc-841bf1f01efa.md))

## Id

d55e571c-9619-4a7a-b2ea-89e7845b3954

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-667

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:00:02.180098Z

## Updated at

2023-05-14T09:51:58.022442Z

## Published at

2023-05-14T14:37:21.567078Z

## 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 Tl2S / R3 (146) / materials id 667
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Tl2S / R3 (146)
    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: Tl2S
  schema: not_defined
- subject: R3 (146)
  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-667/
  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: Tl2S
  description: Tl2S
  identifier: mp-667

## Chemical composition

- identifier: mp-667
  description: Tl2S, Z=27

## Structure for specimen

- description: Tl2S / R3 (146)
  category_description: Tl2S / R3 (146)

## 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: ad74c300-e1be-43cd-8c77-fde3741092cb
  filename: band_structure.png
  content_type: image/png
  size: 66716
  md5: 78fefda89e112ddcba26aee9266d17f7
- id: 620991a4-7f5f-478c-841c-1c49a43c0b91
  filename: projected_dos.png
  content_type: image/png
  size: 48250
  md5: 840f6aa3ac8e41fd6ceb5adea7c576ea
- id: 3995a6d4-fda1-4f47-8754-0ad69b08e56d
  filename: thermal_properties.png
  content_type: image/png
  size: 24683
  md5: f509493dcab58c202313b1786c1b794b
- id: 6a781c20-cb2e-416d-9e56-54306a4fe098
  filename: total_dos.png
  content_type: image/png
  size: 23706
  md5: e4b95bbe295d075d11b8d66ff070de40
- id: 623d7a3d-efaa-48c5-8701-ba41dce7e48d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 46384
  md5: 5c33fdd3c8d2bd70978946743a33f574
- id: 91fb578d-787a-4996-b8cc-841bf1f01efa
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1624
  md5: acfc2d6f96218c1d2832bd4e82cc243e

## Thumbnail

fileset_id: ad74c300-e1be-43cd-8c77-fde3741092cb
filename: band_structure.png