# Ab-initio phonon calculation for TlHg(AsS2)3 / P2_1/c (14) / materials id 6096

https://mdr.nims.go.jp/datasets/e0771a9a-1f09-45ea-ba98-b3032b1fafcc

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7df0079e-0cc0-45d0-8250-c4f0bf27339b/download) ([Detail](https://mdr.nims.go.jp/filesets/7df0079e-0cc0-45d0-8250-c4f0bf27339b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9b18031e-2461-43c9-a0fd-9d715449471e/download) ([Detail](https://mdr.nims.go.jp/filesets/9b18031e-2461-43c9-a0fd-9d715449471e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/411e9513-443d-4f84-b701-baa23a826d2f/download) ([Detail](https://mdr.nims.go.jp/filesets/411e9513-443d-4f84-b701-baa23a826d2f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0d2d32d1-effa-487b-92d3-110c1b9d1cb8/download) ([Detail](https://mdr.nims.go.jp/filesets/0d2d32d1-effa-487b-92d3-110c1b9d1cb8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87d81e62-5734-40fe-ba94-462d3a48d165/download) ([Detail](https://mdr.nims.go.jp/filesets/87d81e62-5734-40fe-ba94-462d3a48d165.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04a82f9c-3a6b-4690-a357-b9149fa8329e/download) ([Detail](https://mdr.nims.go.jp/filesets/04a82f9c-3a6b-4690-a357-b9149fa8329e.md))

## Id

e0771a9a-1f09-45ea-ba98-b3032b1fafcc

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6096

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:46:08.977440Z

## Updated at

2023-05-14T09:49:48.895482Z

## Published at

2023-05-14T14:47:14.218838Z

## 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 TlHg(AsS2)3 / P2_1/c (14) / materials id
    6096
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TlHg(AsS2)3 / P2_1/c (14)
    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: TlHg(AsS2)3
  schema: not_defined
- subject: P2_1/c (14)
  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-6096/
  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: TlHg(AsS2)3
  description: TlHg(AsS2)3
  identifier: mp-6096

## Chemical composition

- identifier: mp-6096
  description: TlHg(AsS2)3, Z=4

## Structure for specimen

- description: TlHg(AsS2)3 / P2_1/c (14)
  category_description: TlHg(AsS2)3 / P2_1/c (14)

## 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: 7df0079e-0cc0-45d0-8250-c4f0bf27339b
  filename: band_structure.png
  content_type: image/png
  size: 70712
  md5: d59e9e447b786764bc9aaf67fcd6f23f
- id: 9b18031e-2461-43c9-a0fd-9d715449471e
  filename: projected_dos.png
  content_type: image/png
  size: 48348
  md5: 5da301ccfd91051705a59bca3fda09a4
- id: 411e9513-443d-4f84-b701-baa23a826d2f
  filename: thermal_properties.png
  content_type: image/png
  size: 27791
  md5: e79fb25bdb3881b28eab03f4f8ec7827
- id: 0d2d32d1-effa-487b-92d3-110c1b9d1cb8
  filename: total_dos.png
  content_type: image/png
  size: 29671
  md5: 43389f46277b9587d811b291492de653
- id: 87d81e62-5734-40fe-ba94-462d3a48d165
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 56008
  md5: 69f87038eaf1e503dfb5473888a8c731
- id: 04a82f9c-3a6b-4690-a357-b9149fa8329e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1196
  md5: a2966490d458d787ee69b3e03a48ca19

## Thumbnail

fileset_id: 7df0079e-0cc0-45d0-8250-c4f0bf27339b
filename: band_structure.png