# Ab-initio phonon calculation for K2P3 / Fddd (70) / materials id 569857

https://mdr.nims.go.jp/datasets/7d439e10-d98d-429e-9967-26dbe621a321

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/c3067a3e-ec48-4e63-a554-9a95a8d23f06/download) ([Detail](https://mdr.nims.go.jp/filesets/c3067a3e-ec48-4e63-a554-9a95a8d23f06.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6898ed19-4226-441b-8eba-f27500a6cdec/download) ([Detail](https://mdr.nims.go.jp/filesets/6898ed19-4226-441b-8eba-f27500a6cdec.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4a3eadb7-ccbb-48ab-926e-5c73fb1b6a15/download) ([Detail](https://mdr.nims.go.jp/filesets/4a3eadb7-ccbb-48ab-926e-5c73fb1b6a15.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3d8049fe-f9c7-4370-99a3-10c6f5fd2a16/download) ([Detail](https://mdr.nims.go.jp/filesets/3d8049fe-f9c7-4370-99a3-10c6f5fd2a16.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f42bec8c-f4c6-4c64-acb6-69790940b92b/download) ([Detail](https://mdr.nims.go.jp/filesets/f42bec8c-f4c6-4c64-acb6-69790940b92b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cceb09cd-f66f-4bcc-89bc-424b305e74b6/download) ([Detail](https://mdr.nims.go.jp/filesets/cceb09cd-f66f-4bcc-89bc-424b305e74b6.md))

## Id

7d439e10-d98d-429e-9967-26dbe621a321

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-569857

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:31:59.880639Z

## Updated at

2023-05-14T09:53:05.008936Z

## Published at

2023-05-14T15:12:26.857715Z

## 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 K2P3 / Fddd (70) / materials id 569857
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2P3 / Fddd (70)
    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: K2P3
  schema: not_defined
- subject: Fddd (70)
  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-569857/
  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: K2P3
  description: K2P3
  identifier: mp-569857

## Chemical composition

- identifier: mp-569857
  description: K2P3, Z=16

## Structure for specimen

- description: K2P3 / Fddd (70)
  category_description: K2P3 / Fddd (70)

## 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: c3067a3e-ec48-4e63-a554-9a95a8d23f06
  filename: band_structure.png
  content_type: image/png
  size: 45695
  md5: 98f853e6ea6c46eb822c255a238caf01
- id: 6898ed19-4226-441b-8eba-f27500a6cdec
  filename: projected_dos.png
  content_type: image/png
  size: 37931
  md5: 6d81393ac20b39b14fbf34bb05710e44
- id: 4a3eadb7-ccbb-48ab-926e-5c73fb1b6a15
  filename: thermal_properties.png
  content_type: image/png
  size: 26850
  md5: 33094487c07d772e70407509ba798960
- id: 3d8049fe-f9c7-4370-99a3-10c6f5fd2a16
  filename: total_dos.png
  content_type: image/png
  size: 23786
  md5: 909c3dcee065c55871c613a219ba6cf5
- id: f42bec8c-f4c6-4c64-acb6-69790940b92b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 13084
  md5: e090f3b9f4932a7d2b8a9c45cf1ceae8
- id: cceb09cd-f66f-4bcc-89bc-424b305e74b6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1076
  md5: ac37102771d2dffff27a15cf88c99e6f

## Thumbnail

fileset_id: c3067a3e-ec48-4e63-a554-9a95a8d23f06
filename: band_structure.png