# Ab-initio phonon calculation for K2GaAs2 / P2_1/c (14) / materials id 15415

https://mdr.nims.go.jp/datasets/7ec15ba1-6958-4696-9e6e-b323f9680d77

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4ad9f843-97f5-4347-845b-f3d394b4cd01/download) ([Detail](https://mdr.nims.go.jp/filesets/4ad9f843-97f5-4347-845b-f3d394b4cd01.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d5bf24c3-0d7f-434f-b4c1-71f7e5c65efa/download) ([Detail](https://mdr.nims.go.jp/filesets/d5bf24c3-0d7f-434f-b4c1-71f7e5c65efa.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e374b2a7-dd3f-4e68-b1c6-ffe8b45bd433/download) ([Detail](https://mdr.nims.go.jp/filesets/e374b2a7-dd3f-4e68-b1c6-ffe8b45bd433.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a0010ae0-b234-4f54-aa7e-99376da19199/download) ([Detail](https://mdr.nims.go.jp/filesets/a0010ae0-b234-4f54-aa7e-99376da19199.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef547a0b-a2ce-4571-9775-581b0b0047d4/download) ([Detail](https://mdr.nims.go.jp/filesets/ef547a0b-a2ce-4571-9775-581b0b0047d4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/704a65b4-ccb0-430a-a086-7598080bcf8b/download) ([Detail](https://mdr.nims.go.jp/filesets/704a65b4-ccb0-430a-a086-7598080bcf8b.md))

## Id

7ec15ba1-6958-4696-9e6e-b323f9680d77

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-15415

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:19:18.073972Z

## Updated at

2023-05-14T09:35:25.434304Z

## Published at

2023-05-14T15:09:40.150228Z

## 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 K2GaAs2 / P2_1/c (14) / materials id 15415
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2GaAs2 / 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: K2GaAs2
  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-15415/
  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: K2GaAs2
  description: K2GaAs2
  identifier: mp-15415

## Chemical composition

- identifier: mp-15415
  description: K2GaAs2, Z=8

## Structure for specimen

- description: K2GaAs2 / P2_1/c (14)
  category_description: K2GaAs2 / 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

- id: 4ad9f843-97f5-4347-845b-f3d394b4cd01
  filename: band_structure.png
  content_type: image/png
  size: 64964
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- id: d5bf24c3-0d7f-434f-b4c1-71f7e5c65efa
  filename: projected_dos.png
  content_type: image/png
  size: 32877
  md5: 428cbd4c567882f88297a78db7d1a608
- id: e374b2a7-dd3f-4e68-b1c6-ffe8b45bd433
  filename: thermal_properties.png
  content_type: image/png
  size: 26590
  md5: b1283875373c973f5b9b048b354c249b
- id: a0010ae0-b234-4f54-aa7e-99376da19199
  filename: total_dos.png
  content_type: image/png
  size: 21401
  md5: 852960c44331220924baab0107ad8b39
- id: ef547a0b-a2ce-4571-9775-581b0b0047d4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 44816
  md5: 825a03dd734e77bb911c8ed6698f39c8
- id: 704a65b4-ccb0-430a-a086-7598080bcf8b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1112
  md5: c3e3bc210756913722d89b59103fbf5f

## Thumbnail

fileset_id: 4ad9f843-97f5-4347-845b-f3d394b4cd01
filename: band_structure.png