# Ab-initio phonon calculation for K3TlF6 / Pn-3 (201) / materials id 27525

https://mdr.nims.go.jp/datasets/964cacd1-244b-469a-b0ce-53c3e40183be

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2614fb79-9aab-4353-9574-d4d754d9b91b/download) ([Detail](https://mdr.nims.go.jp/filesets/2614fb79-9aab-4353-9574-d4d754d9b91b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e7002832-70e6-4f07-9bb5-daa8bce13894/download) ([Detail](https://mdr.nims.go.jp/filesets/e7002832-70e6-4f07-9bb5-daa8bce13894.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7186f7a0-7ca4-43f9-b742-f5e2f082ed0e/download) ([Detail](https://mdr.nims.go.jp/filesets/7186f7a0-7ca4-43f9-b742-f5e2f082ed0e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3dfad860-c827-4c8b-bd00-b1fb1cb2ad77/download) ([Detail](https://mdr.nims.go.jp/filesets/3dfad860-c827-4c8b-bd00-b1fb1cb2ad77.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d73612f4-2cfd-4207-b548-ac58243a6dd3/download) ([Detail](https://mdr.nims.go.jp/filesets/d73612f4-2cfd-4207-b548-ac58243a6dd3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9a97343-2375-40c4-af4b-5b67496118d6/download) ([Detail](https://mdr.nims.go.jp/filesets/c9a97343-2375-40c4-af4b-5b67496118d6.md))

## Id

964cacd1-244b-469a-b0ce-53c3e40183be

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27525

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:05.078327Z

## Updated at

2023-05-14T09:42:37.120004Z

## Published at

2023-05-14T14:49:27.984312Z

## 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 K3TlF6 / Pn-3 (201) / materials id 27525
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3TlF6 / Pn-3 (201)
    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: K3TlF6
  schema: not_defined
- subject: Pn-3 (201)
  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-27525/
  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: K3TlF6
  description: K3TlF6
  identifier: mp-27525

## Chemical composition

- identifier: mp-27525
  description: K3TlF6, Z=4

## Structure for specimen

- description: K3TlF6 / Pn-3 (201)
  category_description: K3TlF6 / Pn-3 (201)

## 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: 2614fb79-9aab-4353-9574-d4d754d9b91b
  filename: band_structure.png
  content_type: image/png
  size: 76895
  md5: ef955466a60cf27b45a0356518d73647
- id: e7002832-70e6-4f07-9bb5-daa8bce13894
  filename: projected_dos.png
  content_type: image/png
  size: 37961
  md5: 4e6de04556b1dfbcef27106d8898bd58
- id: 7186f7a0-7ca4-43f9-b742-f5e2f082ed0e
  filename: thermal_properties.png
  content_type: image/png
  size: 25446
  md5: d27c5480def59a05c5c6ac68b35f06c8
- id: 3dfad860-c827-4c8b-bd00-b1fb1cb2ad77
  filename: total_dos.png
  content_type: image/png
  size: 23294
  md5: bc7ca75bcd118d05e232469a7362e8b4
- id: d73612f4-2cfd-4207-b548-ac58243a6dd3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5700
  md5: df41410390a5a9203257f85cd57a3e3c
- id: c9a97343-2375-40c4-af4b-5b67496118d6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 880
  md5: 3aa3adab78b0d8eb9547cdef5a67e2df

## Thumbnail

fileset_id: 2614fb79-9aab-4353-9574-d4d754d9b91b
filename: band_structure.png