# Ab-initio phonon calculation for K4Nb2S11 / Pca2_1 (29) / materials id 15148

https://mdr.nims.go.jp/datasets/93b07995-c54d-4f0f-b580-a1d94ced158d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/59541770-f8ed-4138-9fe7-aa0ccceede9d/download) ([Detail](https://mdr.nims.go.jp/filesets/59541770-f8ed-4138-9fe7-aa0ccceede9d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/668c93bd-8acd-4b46-9b55-905e0de3825f/download) ([Detail](https://mdr.nims.go.jp/filesets/668c93bd-8acd-4b46-9b55-905e0de3825f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b3a76bd1-6a2f-488a-b4c1-97a03779962e/download) ([Detail](https://mdr.nims.go.jp/filesets/b3a76bd1-6a2f-488a-b4c1-97a03779962e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/925f6ace-a4d8-494f-8af0-3ab85f70cea6/download) ([Detail](https://mdr.nims.go.jp/filesets/925f6ace-a4d8-494f-8af0-3ab85f70cea6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80153e61-9e26-4043-9c9d-b0f9640c901a/download) ([Detail](https://mdr.nims.go.jp/filesets/80153e61-9e26-4043-9c9d-b0f9640c901a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d18ba52-3414-4d06-a09c-6c19707f28ef/download) ([Detail](https://mdr.nims.go.jp/filesets/5d18ba52-3414-4d06-a09c-6c19707f28ef.md))

## Id

93b07995-c54d-4f0f-b580-a1d94ced158d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-15148

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:18:44.407803Z

## Updated at

2023-05-14T09:34:58.580979Z

## Published at

2023-05-14T15:09:37.487139Z

## 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 K4Nb2S11 / Pca2_1 (29) / materials id 15148
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K4Nb2S11 / Pca2_1 (29)
    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: K4Nb2S11
  schema: not_defined
- subject: Pca2_1 (29)
  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-15148/
  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: K4Nb2S11
  description: K4Nb2S11
  identifier: mp-15148

## Chemical composition

- identifier: mp-15148
  description: K4Nb2S11, Z=4

## Structure for specimen

- description: K4Nb2S11 / Pca2_1 (29)
  category_description: K4Nb2S11 / Pca2_1 (29)

## 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: 59541770-f8ed-4138-9fe7-aa0ccceede9d
  filename: band_structure.png
  content_type: image/png
  size: 52908
  md5: 69a8cda453d2f32a9742f3626f4bc0a6
- id: 668c93bd-8acd-4b46-9b55-905e0de3825f
  filename: projected_dos.png
  content_type: image/png
  size: 38975
  md5: 21e788769e7f908356198a7afcfee706
- id: b3a76bd1-6a2f-488a-b4c1-97a03779962e
  filename: thermal_properties.png
  content_type: image/png
  size: 28347
  md5: ddf90ce27b8c791a6017bebc08731932
- id: 925f6ace-a4d8-494f-8af0-3ab85f70cea6
  filename: total_dos.png
  content_type: image/png
  size: 26637
  md5: 9c156421d23d36dee3fdb78ff25018ef
- id: 80153e61-9e26-4043-9c9d-b0f9640c901a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 123388
  md5: 1e610a278552bd5d12b4296ff3a8ae6e
- id: 5d18ba52-3414-4d06-a09c-6c19707f28ef
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1352
  md5: 867118c4300b08504eba2b92d7a479fd

## Thumbnail

fileset_id: 59541770-f8ed-4138-9fe7-aa0ccceede9d
filename: band_structure.png