# Ab-initio phonon calculation for K2LiAlP2 / Ibam (72) / materials id 6450

https://mdr.nims.go.jp/datasets/9e369af4-297a-4318-a37a-0aa00c0d136e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1a1a131a-9a90-480c-ab0e-f3260a16dd62/download) ([Detail](https://mdr.nims.go.jp/filesets/1a1a131a-9a90-480c-ab0e-f3260a16dd62.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/59d3a500-e855-4487-a49c-59f74c46c2c6/download) ([Detail](https://mdr.nims.go.jp/filesets/59d3a500-e855-4487-a49c-59f74c46c2c6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/35ffce7b-10d2-4bd4-b759-c2e2fe8c1ec7/download) ([Detail](https://mdr.nims.go.jp/filesets/35ffce7b-10d2-4bd4-b759-c2e2fe8c1ec7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/456daa85-f1b7-425c-8a50-76fccf62ceb4/download) ([Detail](https://mdr.nims.go.jp/filesets/456daa85-f1b7-425c-8a50-76fccf62ceb4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44767082-fdf4-44de-8bae-59b63448cc13/download) ([Detail](https://mdr.nims.go.jp/filesets/44767082-fdf4-44de-8bae-59b63448cc13.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6a76255-0633-43a7-95a5-6af125cf9f41/download) ([Detail](https://mdr.nims.go.jp/filesets/e6a76255-0633-43a7-95a5-6af125cf9f41.md))

## Id

9e369af4-297a-4318-a37a-0aa00c0d136e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6450

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:37.545862Z

## Updated at

2023-05-14T09:59:59.879092Z

## Published at

2023-05-14T14:48:28.705922Z

## 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 K2LiAlP2 / Ibam (72) / materials id 6450
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2LiAlP2 / Ibam (72)
    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: K2LiAlP2
  schema: not_defined
- subject: Ibam (72)
  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-6450/
  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: K2LiAlP2
  description: K2LiAlP2
  identifier: mp-6450

## Chemical composition

- identifier: mp-6450
  description: K2LiAlP2, Z=4

## Structure for specimen

- description: K2LiAlP2 / Ibam (72)
  category_description: K2LiAlP2 / Ibam (72)

## 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: 1a1a131a-9a90-480c-ab0e-f3260a16dd62
  filename: band_structure.png
  content_type: image/png
  size: 95064
  md5: de665a52ad350feb3f2684cd1b6cec9b
- id: 59d3a500-e855-4487-a49c-59f74c46c2c6
  filename: projected_dos.png
  content_type: image/png
  size: 40495
  md5: '072191d62c8aae8885fc8ed4ea52c383'
- id: 35ffce7b-10d2-4bd4-b759-c2e2fe8c1ec7
  filename: thermal_properties.png
  content_type: image/png
  size: 27208
  md5: f7fdd75494c7dffc89dc54a66336caec
- id: 456daa85-f1b7-425c-8a50-76fccf62ceb4
  filename: total_dos.png
  content_type: image/png
  size: 26134
  md5: fa825e6a1c720564fc1e06ec54b8278c
- id: 44767082-fdf4-44de-8bae-59b63448cc13
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16536
  md5: ec39135ff3a753dd2fc3d232d948516d
- id: e6a76255-0633-43a7-95a5-6af125cf9f41
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 900
  md5: 866b78beb694e8feaa353a8c8216087b

## Thumbnail

fileset_id: 1a1a131a-9a90-480c-ab0e-f3260a16dd62
filename: band_structure.png