# Ab-initio phonon calculation for TlBr2 / Pnna (52) / materials id 27398

https://mdr.nims.go.jp/datasets/10db2254-6427-4ae1-9c9f-78fd8f8d538e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/705c3f4f-b6d0-4fea-9fdc-c31e40bd249b/download) ([Detail](https://mdr.nims.go.jp/filesets/705c3f4f-b6d0-4fea-9fdc-c31e40bd249b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0ecb29d2-0dc7-4191-b5b3-64df234d5569/download) ([Detail](https://mdr.nims.go.jp/filesets/0ecb29d2-0dc7-4191-b5b3-64df234d5569.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d61a4ad9-2edf-4c69-8ee0-c89ac7fb2c53/download) ([Detail](https://mdr.nims.go.jp/filesets/d61a4ad9-2edf-4c69-8ee0-c89ac7fb2c53.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/16c0fcf7-8351-48b1-9fb4-7454ce8e37d5/download) ([Detail](https://mdr.nims.go.jp/filesets/16c0fcf7-8351-48b1-9fb4-7454ce8e37d5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ca4c100-b19e-477a-814c-16f3c75eee2e/download) ([Detail](https://mdr.nims.go.jp/filesets/0ca4c100-b19e-477a-814c-16f3c75eee2e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e4c67f5-5293-4121-addb-c237bcf7170d/download) ([Detail](https://mdr.nims.go.jp/filesets/8e4c67f5-5293-4121-addb-c237bcf7170d.md))

## Id

10db2254-6427-4ae1-9c9f-78fd8f8d538e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27398

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:53:16.158030Z

## Updated at

2023-05-14T09:40:40.677057Z

## Published at

2023-05-14T14:49:22.078651Z

## 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 TlBr2 / Pnna (52) / materials id 27398
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TlBr2 / Pnna (52)
    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: TlBr2
  schema: not_defined
- subject: Pnna (52)
  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-27398/
  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: TlBr2
  description: TlBr2
  identifier: mp-27398

## Chemical composition

- identifier: mp-27398
  description: TlBr2, Z=8

## Structure for specimen

- description: TlBr2 / Pnna (52)
  category_description: TlBr2 / Pnna (52)

## 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: 705c3f4f-b6d0-4fea-9fdc-c31e40bd249b
  filename: band_structure.png
  content_type: image/png
  size: 65561
  md5: 502c3881fc9ae60f74e435e2b625de11
- id: 0ecb29d2-0dc7-4191-b5b3-64df234d5569
  filename: projected_dos.png
  content_type: image/png
  size: 37337
  md5: 48d04afde448222ce53146176343ab8b
- id: d61a4ad9-2edf-4c69-8ee0-c89ac7fb2c53
  filename: thermal_properties.png
  content_type: image/png
  size: 25199
  md5: 120fa5e24444a39b5eb1a7c36da87e9f
- id: 16c0fcf7-8351-48b1-9fb4-7454ce8e37d5
  filename: total_dos.png
  content_type: image/png
  size: 23211
  md5: f2251f2bfbed58c6e4bf9b1956f45d12
- id: 0ca4c100-b19e-477a-814c-16f3c75eee2e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17788
  md5: 1f0259d34b8a5439880e811ecfa3f71c
- id: 8e4c67f5-5293-4121-addb-c237bcf7170d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 856
  md5: 99baa29c15346df6e8b080d5f7963d52

## Thumbnail

fileset_id: 705c3f4f-b6d0-4fea-9fdc-c31e40bd249b
filename: band_structure.png