# Ab-initio phonon calculation for K2CuSb / Cmcm (63) / materials id 10381

https://mdr.nims.go.jp/datasets/01414cd9-c841-442e-92ad-0bc65ad12106

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/aa516346-b8e1-412b-836b-408ad42bf57b/download) ([Detail](https://mdr.nims.go.jp/filesets/aa516346-b8e1-412b-836b-408ad42bf57b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/677ee368-1afc-4aaf-b1d3-8a60d4191dc6/download) ([Detail](https://mdr.nims.go.jp/filesets/677ee368-1afc-4aaf-b1d3-8a60d4191dc6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f771437f-1df4-4515-91ab-7fc135a4559b/download) ([Detail](https://mdr.nims.go.jp/filesets/f771437f-1df4-4515-91ab-7fc135a4559b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a27e4874-14c6-4c5e-b842-bbcaa3f0bab6/download) ([Detail](https://mdr.nims.go.jp/filesets/a27e4874-14c6-4c5e-b842-bbcaa3f0bab6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a71dfc9-3702-4669-b02b-359a1cb5e968/download) ([Detail](https://mdr.nims.go.jp/filesets/7a71dfc9-3702-4669-b02b-359a1cb5e968.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc29d8f8-044d-4ce3-bbe3-da2ef007bb28/download) ([Detail](https://mdr.nims.go.jp/filesets/cc29d8f8-044d-4ce3-bbe3-da2ef007bb28.md))

## Id

01414cd9-c841-442e-92ad-0bc65ad12106

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-10381

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:03:50.689347Z

## Updated at

2023-05-14T09:33:50.400925Z

## Published at

2023-05-14T15:06:08.576979Z

## 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 K2CuSb / Cmcm (63) / materials id 10381
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2CuSb / Cmcm (63)
    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: K2CuSb
  schema: not_defined
- subject: Cmcm (63)
  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-10381/
  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: K2CuSb
  description: K2CuSb
  identifier: mp-10381

## Chemical composition

- identifier: mp-10381
  description: K2CuSb, Z=4

## Structure for specimen

- description: K2CuSb / Cmcm (63)
  category_description: K2CuSb / Cmcm (63)

## 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: aa516346-b8e1-412b-836b-408ad42bf57b
  filename: band_structure.png
  content_type: image/png
  size: 62533
  md5: bcf5cd42eeb4af47002e960feb044f7d
- id: 677ee368-1afc-4aaf-b1d3-8a60d4191dc6
  filename: projected_dos.png
  content_type: image/png
  size: 38713
  md5: d8d7d126367d92a6653b323a06b8b84e
- id: f771437f-1df4-4515-91ab-7fc135a4559b
  filename: thermal_properties.png
  content_type: image/png
  size: 26134
  md5: 50a4cb17afd7ff38f990c35ad09059b7
- id: a27e4874-14c6-4c5e-b842-bbcaa3f0bab6
  filename: total_dos.png
  content_type: image/png
  size: 25118
  md5: 4e3a01ccfed70e03c160e09a34363229
- id: 7a71dfc9-3702-4669-b02b-359a1cb5e968
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10052
  md5: 7bc84de9a8e4a578f29e35b9c3efa0d4
- id: cc29d8f8-044d-4ce3-bbe3-da2ef007bb28
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 852
  md5: 1d76fba47f4df79bb9c136b87c30d945

## Thumbnail

fileset_id: aa516346-b8e1-412b-836b-408ad42bf57b
filename: band_structure.png