# Ab-initio phonon calculation for LiNbS2 / P6_3/mmc (194) / materials id 7936

https://mdr.nims.go.jp/datasets/710f31ef-0292-4be2-afa9-b62768386733

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d9295c0c-d462-4e44-925d-cc5984b26b68/download) ([Detail](https://mdr.nims.go.jp/filesets/d9295c0c-d462-4e44-925d-cc5984b26b68.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b1574125-32aa-459d-838e-3c92f2ec7860/download) ([Detail](https://mdr.nims.go.jp/filesets/b1574125-32aa-459d-838e-3c92f2ec7860.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f5b9ba07-cc9f-4d23-83e3-684d65ef2693/download) ([Detail](https://mdr.nims.go.jp/filesets/f5b9ba07-cc9f-4d23-83e3-684d65ef2693.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f5febef3-3d3b-4a16-a5df-d3e6d33147ad/download) ([Detail](https://mdr.nims.go.jp/filesets/f5febef3-3d3b-4a16-a5df-d3e6d33147ad.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7887e259-e83f-4399-99d4-9eaf1ea9a21d/download) ([Detail](https://mdr.nims.go.jp/filesets/7887e259-e83f-4399-99d4-9eaf1ea9a21d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a232428-4296-4d3f-855c-5b64ad8054c4/download) ([Detail](https://mdr.nims.go.jp/filesets/7a232428-4296-4d3f-855c-5b64ad8054c4.md))

## Id

710f31ef-0292-4be2-afa9-b62768386733

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7936

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:50:04.864486Z

## Updated at

2023-05-14T10:03:31.310462Z

## Published at

2023-05-14T14:59:36.956634Z

## 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 LiNbS2 / P6_3/mmc (194) / materials id 7936
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiNbS2 / P6_3/mmc (194)
    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: LiNbS2
  schema: not_defined
- subject: P6_3/mmc (194)
  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-7936/
  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: LiNbS2
  description: LiNbS2
  identifier: mp-7936

## Chemical composition

- identifier: mp-7936
  description: LiNbS2, Z=2

## Structure for specimen

- description: LiNbS2 / P6_3/mmc (194)
  category_description: LiNbS2 / P6_3/mmc (194)

## 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: d9295c0c-d462-4e44-925d-cc5984b26b68
  filename: band_structure.png
  content_type: image/png
  size: 75173
  md5: 2bbe0d3f5725cca4845e705402fd97e1
- id: b1574125-32aa-459d-838e-3c92f2ec7860
  filename: projected_dos.png
  content_type: image/png
  size: 36843
  md5: 123539cade7dcf42a8777073b75eb93d
- id: f5b9ba07-cc9f-4d23-83e3-684d65ef2693
  filename: thermal_properties.png
  content_type: image/png
  size: 27691
  md5: 528921f0954f4a1fdb2daf58077fd47c
- id: f5febef3-3d3b-4a16-a5df-d3e6d33147ad
  filename: total_dos.png
  content_type: image/png
  size: 22138
  md5: 0ccbb9c383b8b169fd1817ac835c5f18
- id: 7887e259-e83f-4399-99d4-9eaf1ea9a21d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7068
  md5: a36e6e94146b403a94dc1a2c4c83ab51
- id: 7a232428-4296-4d3f-855c-5b64ad8054c4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 800
  md5: 4b485cd3d6fc946c163b9e0986fc36c5

## Thumbnail

fileset_id: d9295c0c-d462-4e44-925d-cc5984b26b68
filename: band_structure.png