# Ab-initio phonon calculation for K2TeBr6 / P4/mnc (128) / materials id 23411

https://mdr.nims.go.jp/datasets/2528b9fd-e699-4355-b172-9a9e1fda857c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a9ee9f29-5a92-4487-8aa6-ab5d4a3235bc/download) ([Detail](https://mdr.nims.go.jp/filesets/a9ee9f29-5a92-4487-8aa6-ab5d4a3235bc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6920e38a-89ad-436c-9a46-0ba8627254b9/download) ([Detail](https://mdr.nims.go.jp/filesets/6920e38a-89ad-436c-9a46-0ba8627254b9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fcff28b6-907d-4efe-a683-4574bed4b657/download) ([Detail](https://mdr.nims.go.jp/filesets/fcff28b6-907d-4efe-a683-4574bed4b657.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b5945e35-84e0-4b20-a744-6139a8326152/download) ([Detail](https://mdr.nims.go.jp/filesets/b5945e35-84e0-4b20-a744-6139a8326152.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c2d1cf0-29d2-42fd-87d8-149744d0ef79/download) ([Detail](https://mdr.nims.go.jp/filesets/2c2d1cf0-29d2-42fd-87d8-149744d0ef79.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c0ea483-d936-4285-a2a2-9812a68fd57d/download) ([Detail](https://mdr.nims.go.jp/filesets/3c0ea483-d936-4285-a2a2-9812a68fd57d.md))

## Id

2528b9fd-e699-4355-b172-9a9e1fda857c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23411

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:43:37.218483Z

## Updated at

2023-05-14T09:33:37.232731Z

## Published at

2023-05-14T14:36:00.559718Z

## 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 K2TeBr6 / P4/mnc (128) / materials id 23411
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2TeBr6 / P4/mnc (128)
    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: K2TeBr6
  schema: not_defined
- subject: P4/mnc (128)
  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-23411/
  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: K2TeBr6
  description: K2TeBr6
  identifier: mp-23411

## Chemical composition

- identifier: mp-23411
  description: K2TeBr6, Z=2

## Structure for specimen

- description: K2TeBr6 / P4/mnc (128)
  category_description: K2TeBr6 / P4/mnc (128)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 60638
  md5: ed89d55f637e3ffb80b073e54f8760b4
- id: 6920e38a-89ad-436c-9a46-0ba8627254b9
  filename: projected_dos.png
  content_type: image/png
  size: 44374
  md5: ed2b53ee1ad1ccf07c101d98e977bfe0
- id: fcff28b6-907d-4efe-a683-4574bed4b657
  filename: thermal_properties.png
  content_type: image/png
  size: 27101
  md5: 5d778c414b6cb6bb588e80f3e84fcee9
- id: b5945e35-84e0-4b20-a744-6139a8326152
  filename: total_dos.png
  content_type: image/png
  size: 27343
  md5: 3e7915e5134a7304b937b67e81bf3e34
- id: 2c2d1cf0-29d2-42fd-87d8-149744d0ef79
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 12560
  md5: 92a9107c5dea912f5137c63e58827e2b
- id: 3c0ea483-d936-4285-a2a2-9812a68fd57d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 896
  md5: 11631bfcecdd765990b79d884aefda31

## Thumbnail

fileset_id: a9ee9f29-5a92-4487-8aa6-ab5d4a3235bc
filename: band_structure.png