# Ab-initio phonon calculation for KLiSe / P4/nmm (129) / materials id 8756

https://mdr.nims.go.jp/datasets/d8ac46ec-049f-4c8a-bf53-c672f17ae995

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d34bb0d3-c149-41ab-a433-da9fb7517342/download) ([Detail](https://mdr.nims.go.jp/filesets/d34bb0d3-c149-41ab-a433-da9fb7517342.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/aee7ae2e-ce67-4c3c-ad06-9f9786f88c68/download) ([Detail](https://mdr.nims.go.jp/filesets/aee7ae2e-ce67-4c3c-ad06-9f9786f88c68.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/552d96b3-c4ae-41ac-8036-884104e45729/download) ([Detail](https://mdr.nims.go.jp/filesets/552d96b3-c4ae-41ac-8036-884104e45729.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3b78cb88-cd79-4aa2-95ed-099e5a4442dc/download) ([Detail](https://mdr.nims.go.jp/filesets/3b78cb88-cd79-4aa2-95ed-099e5a4442dc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d204665b-6f7b-4a3e-bdc4-cee9f058267a/download) ([Detail](https://mdr.nims.go.jp/filesets/d204665b-6f7b-4a3e-bdc4-cee9f058267a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22dd1b3d-a34b-4f2e-897d-4f08c737b366/download) ([Detail](https://mdr.nims.go.jp/filesets/22dd1b3d-a34b-4f2e-897d-4f08c737b366.md))

## Id

d8ac46ec-049f-4c8a-bf53-c672f17ae995

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-8756

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:59:35.558124Z

## Updated at

2023-05-14T09:52:57.407250Z

## Published at

2023-05-14T15:00:36.716665Z

## 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 KLiSe / P4/nmm (129) / materials id 8756
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KLiSe / P4/nmm (129)
    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: KLiSe
  schema: not_defined
- subject: P4/nmm (129)
  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-8756/
  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: KLiSe
  description: KLiSe
  identifier: mp-8756

## Chemical composition

- identifier: mp-8756
  description: KLiSe, Z=2

## Structure for specimen

- description: KLiSe / P4/nmm (129)
  category_description: KLiSe / P4/nmm (129)

## 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: d34bb0d3-c149-41ab-a433-da9fb7517342
  filename: band_structure.png
  content_type: image/png
  size: 53663
  md5: 605b93cf99a18ff64f34ffc639112aae
- id: aee7ae2e-ce67-4c3c-ad06-9f9786f88c68
  filename: projected_dos.png
  content_type: image/png
  size: 31077
  md5: 4d99916d81fafc34ac3b9f7c3b711d86
- id: 552d96b3-c4ae-41ac-8036-884104e45729
  filename: thermal_properties.png
  content_type: image/png
  size: 26884
  md5: 8a914eb1437a604837cbb97844ce3d12
- id: 3b78cb88-cd79-4aa2-95ed-099e5a4442dc
  filename: total_dos.png
  content_type: image/png
  size: 21637
  md5: 8281ea12c9ed5f3c7fa76f1587d9ad5e
- id: d204665b-6f7b-4a3e-bdc4-cee9f058267a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5484
  md5: 79da00ae74af517301b9fab0311d480f
- id: 22dd1b3d-a34b-4f2e-897d-4f08c737b366
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 784
  md5: cc7532548163fa05ad5d878b546b2ae9

## Thumbnail

fileset_id: d34bb0d3-c149-41ab-a433-da9fb7517342
filename: band_structure.png