# Ab-initio phonon calculation for K3GaS3 / P2_1/c (14) / materials id 541686

https://mdr.nims.go.jp/datasets/9ed5a330-41a9-4670-973d-0ecedc6e2d8c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/250bafe0-9c39-431a-ada0-3c9e193f3c40/download) ([Detail](https://mdr.nims.go.jp/filesets/250bafe0-9c39-431a-ada0-3c9e193f3c40.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0b85ad2f-d7eb-485c-a57c-9c13f6b60063/download) ([Detail](https://mdr.nims.go.jp/filesets/0b85ad2f-d7eb-485c-a57c-9c13f6b60063.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1f4b27f6-7de9-4c96-abbe-8491cbd792b6/download) ([Detail](https://mdr.nims.go.jp/filesets/1f4b27f6-7de9-4c96-abbe-8491cbd792b6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7bec95dd-9f4a-4313-9dda-55b5c4efb51c/download) ([Detail](https://mdr.nims.go.jp/filesets/7bec95dd-9f4a-4313-9dda-55b5c4efb51c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84a6ab3d-4454-4712-a700-74c90a426c38/download) ([Detail](https://mdr.nims.go.jp/filesets/84a6ab3d-4454-4712-a700-74c90a426c38.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/975e7419-d2d9-4dd5-97a1-1063a1d90b6f/download) ([Detail](https://mdr.nims.go.jp/filesets/975e7419-d2d9-4dd5-97a1-1063a1d90b6f.md))

## Id

9ed5a330-41a9-4670-973d-0ecedc6e2d8c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-541686

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:41:16.041017Z

## Updated at

2023-05-14T09:42:47.146515Z

## Published at

2023-05-14T14:52:50.036551Z

## 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 K3GaS3 / P2_1/c (14) / materials id 541686
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3GaS3 / P2_1/c (14)
    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: K3GaS3
  schema: not_defined
- subject: P2_1/c (14)
  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-541686/
  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: K3GaS3
  description: K3GaS3
  identifier: mp-541686

## Chemical composition

- identifier: mp-541686
  description: K3GaS3, Z=4

## Structure for specimen

- description: K3GaS3 / P2_1/c (14)
  category_description: K3GaS3 / P2_1/c (14)

## 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

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  content_type: image/png
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- id: 0b85ad2f-d7eb-485c-a57c-9c13f6b60063
  filename: projected_dos.png
  content_type: image/png
  size: 34688
  md5: fd349f52e727ef024225587ea0521c1e
- id: 1f4b27f6-7de9-4c96-abbe-8491cbd792b6
  filename: thermal_properties.png
  content_type: image/png
  size: 25209
  md5: ced086c52d81d1317910a58d753f60d5
- id: 7bec95dd-9f4a-4313-9dda-55b5c4efb51c
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- id: 84a6ab3d-4454-4712-a700-74c90a426c38
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45008
  md5: c85d88680e0b6c2b4be872998e4c309a
- id: 975e7419-d2d9-4dd5-97a1-1063a1d90b6f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1064
  md5: 042713c48d937436ddbbdbbd76d0a078

## Thumbnail

fileset_id: 250bafe0-9c39-431a-ada0-3c9e193f3c40
filename: band_structure.png