# Ab-initio phonon calculation for KBaNbS4 / Pnma (62) / materials id 16780

https://mdr.nims.go.jp/datasets/f98c5e9a-2ed7-47aa-90c5-895826f7aab5

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0e8db55b-5388-48d3-aa2d-05951063c659/download) ([Detail](https://mdr.nims.go.jp/filesets/0e8db55b-5388-48d3-aa2d-05951063c659.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5adde9cf-5f34-49c2-a7cf-8a1ea5f07d41/download) ([Detail](https://mdr.nims.go.jp/filesets/5adde9cf-5f34-49c2-a7cf-8a1ea5f07d41.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4a9b9b5d-5a80-4255-8b9f-35314eab6f39/download) ([Detail](https://mdr.nims.go.jp/filesets/4a9b9b5d-5a80-4255-8b9f-35314eab6f39.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1f72e0d1-f056-477d-8db2-3597bdebb7ce/download) ([Detail](https://mdr.nims.go.jp/filesets/1f72e0d1-f056-477d-8db2-3597bdebb7ce.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c47a2b5-17fb-4a0e-ad25-24585ddac7cc/download) ([Detail](https://mdr.nims.go.jp/filesets/2c47a2b5-17fb-4a0e-ad25-24585ddac7cc.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/acd1763d-4784-42d1-919e-8ee9fc49a63c/download) ([Detail](https://mdr.nims.go.jp/filesets/acd1763d-4784-42d1-919e-8ee9fc49a63c.md))

## Id

f98c5e9a-2ed7-47aa-90c5-895826f7aab5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16780

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:23:08.409506Z

## Updated at

2023-05-14T09:32:10.687349Z

## Published at

2023-05-14T15:10:09.689333Z

## 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 KBaNbS4 / Pnma (62) / materials id 16780
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KBaNbS4 / 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: KBaNbS4
  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-16780/
  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: KBaNbS4
  description: KBaNbS4
  identifier: mp-16780

## Chemical composition

- identifier: mp-16780
  description: KBaNbS4, Z=4

## Structure for specimen

- description: KBaNbS4 / Pnma (62)
  category_description: KBaNbS4 / 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: 0e8db55b-5388-48d3-aa2d-05951063c659
  filename: band_structure.png
  content_type: image/png
  size: 60093
  md5: 50534744a3f80ada07027bae6aab2b70
- id: 5adde9cf-5f34-49c2-a7cf-8a1ea5f07d41
  filename: projected_dos.png
  content_type: image/png
  size: 50402
  md5: 7b68c91b50f32883908ac3813056fdaa
- id: 4a9b9b5d-5a80-4255-8b9f-35314eab6f39
  filename: thermal_properties.png
  content_type: image/png
  size: 25310
  md5: 27f711b7a69e64bed0b9cd9e6a75108a
- id: 1f72e0d1-f056-477d-8db2-3597bdebb7ce
  filename: total_dos.png
  content_type: image/png
  size: 25390
  md5: bd128d4cc26e3369b243e798de844d31
- id: 2c47a2b5-17fb-4a0e-ad25-24585ddac7cc
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 27144
  md5: 22ebaa69a0cc5c68d3cc39154a130f70
- id: acd1763d-4784-42d1-919e-8ee9fc49a63c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1040
  md5: ffb34be50e574c5f3bb59949c7641001

## Thumbnail

fileset_id: 0e8db55b-5388-48d3-aa2d-05951063c659
filename: band_structure.png