# Ab-initio phonon calculation for KTlF4 / P3_1 (144) / materials id 27209

https://mdr.nims.go.jp/datasets/15e6dcc9-b476-4329-9a45-9e7dcfe36110

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/403e9166-fc69-4e58-b7e2-91305925d1a7/download) ([Detail](https://mdr.nims.go.jp/filesets/403e9166-fc69-4e58-b7e2-91305925d1a7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7193c56b-2b9f-40ba-aef9-c2cddf1de312/download) ([Detail](https://mdr.nims.go.jp/filesets/7193c56b-2b9f-40ba-aef9-c2cddf1de312.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7650c1d9-6920-4c45-ab44-5d8f6898b024/download) ([Detail](https://mdr.nims.go.jp/filesets/7650c1d9-6920-4c45-ab44-5d8f6898b024.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c7315623-416e-4cc1-b989-f12db5a81c30/download) ([Detail](https://mdr.nims.go.jp/filesets/c7315623-416e-4cc1-b989-f12db5a81c30.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15782994-34c1-4607-9def-85e63c3a5111/download) ([Detail](https://mdr.nims.go.jp/filesets/15782994-34c1-4607-9def-85e63c3a5111.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d665952-04b6-422d-92a9-7ceb06579363/download) ([Detail](https://mdr.nims.go.jp/filesets/3d665952-04b6-422d-92a9-7ceb06579363.md))

## Id

15e6dcc9-b476-4329-9a45-9e7dcfe36110

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27209

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:51:56.278604Z

## Updated at

2023-05-14T09:48:02.121335Z

## Published at

2023-05-14T14:49:11.680430Z

## 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 KTlF4 / P3_1 (144) / materials id 27209
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KTlF4 / P3_1 (144)
    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: KTlF4
  schema: not_defined
- subject: P3_1 (144)
  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-27209/
  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: KTlF4
  description: KTlF4
  identifier: mp-27209

## Chemical composition

- identifier: mp-27209
  description: KTlF4, Z=6

## Structure for specimen

- description: KTlF4 / P3_1 (144)
  category_description: KTlF4 / P3_1 (144)

## 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: 403e9166-fc69-4e58-b7e2-91305925d1a7
  filename: band_structure.png
  content_type: image/png
  size: 94125
  md5: 0beba6d40a52292e7a0134bfa90f3da4
- id: 7193c56b-2b9f-40ba-aef9-c2cddf1de312
  filename: projected_dos.png
  content_type: image/png
  size: 73159
  md5: ef6e0ecab1ab37949e951b90a24ab1c2
- id: 7650c1d9-6920-4c45-ab44-5d8f6898b024
  filename: thermal_properties.png
  content_type: image/png
  size: 26808
  md5: be323076246caf07d5d790431d4f0064
- id: c7315623-416e-4cc1-b989-f12db5a81c30
  filename: total_dos.png
  content_type: image/png
  size: 30354
  md5: 6dcda80166a341ca5e774275a534f378
- id: 15782994-34c1-4607-9def-85e63c3a5111
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 97540
  md5: 95e48b10cb4e6797755b57730bbec61b
- id: 3d665952-04b6-422d-92a9-7ceb06579363
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1244
  md5: c81ede1d21fcae7ff405bb31f3da6d7e

## Thumbnail

fileset_id: 403e9166-fc69-4e58-b7e2-91305925d1a7
filename: band_structure.png