# Ab-initio phonon calculation for KBaPSe4 / Pnma (62) / materials id 18156

https://mdr.nims.go.jp/datasets/07008df1-f93e-47ff-a32f-232f89f8c8fb

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/980d5075-bab5-448c-bc63-a649441e8677/download) ([Detail](https://mdr.nims.go.jp/filesets/980d5075-bab5-448c-bc63-a649441e8677.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/026199b1-6525-435c-973b-228d3efe8df0/download) ([Detail](https://mdr.nims.go.jp/filesets/026199b1-6525-435c-973b-228d3efe8df0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ca3db10b-8faa-4233-a8a3-a0c47a75fcf0/download) ([Detail](https://mdr.nims.go.jp/filesets/ca3db10b-8faa-4233-a8a3-a0c47a75fcf0.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/43cd457b-31d2-4ee6-8182-7c7c076c8d99/download) ([Detail](https://mdr.nims.go.jp/filesets/43cd457b-31d2-4ee6-8182-7c7c076c8d99.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76393806-dc84-4518-9160-ed90f995e2a3/download) ([Detail](https://mdr.nims.go.jp/filesets/76393806-dc84-4518-9160-ed90f995e2a3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c535d975-3bf0-4240-9497-065b504f3d03/download) ([Detail](https://mdr.nims.go.jp/filesets/c535d975-3bf0-4240-9497-065b504f3d03.md))

## Id

07008df1-f93e-47ff-a32f-232f89f8c8fb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18156

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:30:19.072833Z

## Updated at

2023-05-14T09:34:24.766902Z

## Published at

2023-05-14T15:11:41.305142Z

## 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 KBaPSe4 / Pnma (62) / materials id 18156
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBaPSe4 / Pnma (62)
    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: KBaPSe4
  schema: not_defined
- subject: Pnma (62)
  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-18156/
  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: KBaPSe4
  description: KBaPSe4
  identifier: mp-18156

## Chemical composition

- identifier: mp-18156
  description: KBaPSe4, Z=4

## Structure for specimen

- description: KBaPSe4 / Pnma (62)
  category_description: KBaPSe4 / Pnma (62)

## 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: 980d5075-bab5-448c-bc63-a649441e8677
  filename: band_structure.png
  content_type: image/png
  size: 54344
  md5: 53b41efb2fe0b47cda848ab60fafd485
- id: '026199b1-6525-435c-973b-228d3efe8df0'
  filename: projected_dos.png
  content_type: image/png
  size: 43906
  md5: aa2131fe5205c27d94d0cf3ca15940d8
- id: ca3db10b-8faa-4233-a8a3-a0c47a75fcf0
  filename: thermal_properties.png
  content_type: image/png
  size: 25303
  md5: 6be0bbd118b20e65013da2b3b581e64e
- id: 43cd457b-31d2-4ee6-8182-7c7c076c8d99
  filename: total_dos.png
  content_type: image/png
  size: 23057
  md5: d786d925e7b550b3612b6de66bc862bf
- id: 76393806-dc84-4518-9160-ed90f995e2a3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26680
  md5: d67c02aa94cdbc95953d1dab43a82fa8
- id: c535d975-3bf0-4240-9497-065b504f3d03
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1028
  md5: 023157ac032041cbac914822151cda07

## Thumbnail

fileset_id: 980d5075-bab5-448c-bc63-a649441e8677
filename: band_structure.png