# Ab-initio phonon calculation for KNa4GeAs3 / Pnma (62) / materials id 16921

https://mdr.nims.go.jp/datasets/c164f16b-a0e2-440a-bd4d-c6c3385a30ca

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/324f7056-79d3-4e6c-adab-bc3c8ed4303a/download) ([Detail](https://mdr.nims.go.jp/filesets/324f7056-79d3-4e6c-adab-bc3c8ed4303a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/24e73325-2ad2-4230-9f4f-96805e82593c/download) ([Detail](https://mdr.nims.go.jp/filesets/24e73325-2ad2-4230-9f4f-96805e82593c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f05141ae-42d7-438c-b4d0-47d1a45d81d9/download) ([Detail](https://mdr.nims.go.jp/filesets/f05141ae-42d7-438c-b4d0-47d1a45d81d9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6611be2e-21a8-41fb-9605-2b2ac9a1e6ad/download) ([Detail](https://mdr.nims.go.jp/filesets/6611be2e-21a8-41fb-9605-2b2ac9a1e6ad.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2bc5f0e-d172-4122-a194-d30b7caf6e27/download) ([Detail](https://mdr.nims.go.jp/filesets/b2bc5f0e-d172-4122-a194-d30b7caf6e27.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ee7b5e6-65cf-4c9b-9430-59cfabf20dd7/download) ([Detail](https://mdr.nims.go.jp/filesets/2ee7b5e6-65cf-4c9b-9430-59cfabf20dd7.md))

## Id

c164f16b-a0e2-440a-bd4d-c6c3385a30ca

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16921

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:23:43.274107Z

## Updated at

2023-05-14T09:33:02.874212Z

## Published at

2023-05-14T15:10:38.989902Z

## 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 KNa4GeAs3 / Pnma (62) / materials id 16921
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KNa4GeAs3 / 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: KNa4GeAs3
  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-16921/
  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: KNa4GeAs3
  description: KNa4GeAs3
  identifier: mp-16921

## Chemical composition

- identifier: mp-16921
  description: KNa4GeAs3, Z=4

## Structure for specimen

- description: KNa4GeAs3 / Pnma (62)
  category_description: KNa4GeAs3 / 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: 324f7056-79d3-4e6c-adab-bc3c8ed4303a
  filename: band_structure.png
  content_type: image/png
  size: 91830
  md5: 8bb8e66bc49bb99d0c18ff90dc31bb4d
- id: 24e73325-2ad2-4230-9f4f-96805e82593c
  filename: projected_dos.png
  content_type: image/png
  size: 53810
  md5: d67703d46fc8d079a159225561570ac9
- id: f05141ae-42d7-438c-b4d0-47d1a45d81d9
  filename: thermal_properties.png
  content_type: image/png
  size: 26666
  md5: 60bed9e8152577159449d902a98b66f7
- id: 6611be2e-21a8-41fb-9605-2b2ac9a1e6ad
  filename: total_dos.png
  content_type: image/png
  size: 25498
  md5: 427f60fcdc9a59a2d73eb0997f688cf3
- id: b2bc5f0e-d172-4122-a194-d30b7caf6e27
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33068
  md5: 1a3b5a605dfd2daff8bb7cce27a88071
- id: 2ee7b5e6-65cf-4c9b-9430-59cfabf20dd7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1008
  md5: 0ba5c8a0ee0598c15bed2cc34a8d7833

## Thumbnail

fileset_id: 324f7056-79d3-4e6c-adab-bc3c8ed4303a
filename: band_structure.png