# Ab-initio phonon calculation for KBa4Ti5O14F / P4/mmm (123) / materials id 40677

https://mdr.nims.go.jp/datasets/d4e5e2d0-09fd-4fb7-820e-2c3cd72fd9ff

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/71f79471-96ae-4289-bd9e-c9141aa0fbfb/download) ([Detail](https://mdr.nims.go.jp/filesets/71f79471-96ae-4289-bd9e-c9141aa0fbfb.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/07a0e6f8-db32-4fdf-8ba0-54bf2931804b/download) ([Detail](https://mdr.nims.go.jp/filesets/07a0e6f8-db32-4fdf-8ba0-54bf2931804b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e7757fcb-2dec-4c25-a7f7-31be09787b8e/download) ([Detail](https://mdr.nims.go.jp/filesets/e7757fcb-2dec-4c25-a7f7-31be09787b8e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/190b4369-c078-4fda-a606-c18654af956b/download) ([Detail](https://mdr.nims.go.jp/filesets/190b4369-c078-4fda-a606-c18654af956b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/436a587c-49b7-4f8d-8a21-37eef957ab86/download) ([Detail](https://mdr.nims.go.jp/filesets/436a587c-49b7-4f8d-8a21-37eef957ab86.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a97270c5-11d3-42df-b2ca-63ee8b17d972/download) ([Detail](https://mdr.nims.go.jp/filesets/a97270c5-11d3-42df-b2ca-63ee8b17d972.md))

## Id

d4e5e2d0-09fd-4fb7-820e-2c3cd72fd9ff

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-40677

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:27:09.736672Z

## Updated at

2023-05-14T09:49:56.458363Z

## Published at

2023-05-14T14:38:51.025561Z

## 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 KBa4Ti5O14F / P4/mmm (123) / materials id
    40677
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBa4Ti5O14F / P4/mmm (123)
    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: KBa4Ti5O14F
  schema: not_defined
- subject: P4/mmm (123)
  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-40677/
  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: KBa4Ti5O14F
  description: KBa4Ti5O14F
  identifier: mp-40677

## Chemical composition

- identifier: mp-40677
  description: KBa4Ti5O14F, Z=1

## Structure for specimen

- description: KBa4Ti5O14F / P4/mmm (123)
  category_description: KBa4Ti5O14F / P4/mmm (123)

## 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: 71f79471-96ae-4289-bd9e-c9141aa0fbfb
  filename: band_structure.png
  content_type: image/png
  size: 135863
  md5: 1845b00dcb560994786fbd1cd259a956
- id: 07a0e6f8-db32-4fdf-8ba0-54bf2931804b
  filename: projected_dos.png
  content_type: image/png
  size: 37101
  md5: 58c904a1eeb6af11d231c9b2d9ea866c
- id: e7757fcb-2dec-4c25-a7f7-31be09787b8e
  filename: thermal_properties.png
  content_type: image/png
  size: 29214
  md5: 11dec43acef2eb9312f6a59c9e42fc20
- id: 190b4369-c078-4fda-a606-c18654af956b
  filename: total_dos.png
  content_type: image/png
  size: 24225
  md5: 457ed327dcece557f90bd72f9ef4cf95
- id: 436a587c-49b7-4f8d-8a21-37eef957ab86
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18376
  md5: d4adb5ca096f250e3e8ce4d9eee76467
- id: a97270c5-11d3-42df-b2ca-63ee8b17d972
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 538d886d880cb71a5ce7ba18e16338e3

## Thumbnail

fileset_id: 71f79471-96ae-4289-bd9e-c9141aa0fbfb
filename: band_structure.png