# Ab-initio phonon calculation for K2PtCl4 / P4/mmm (123) / materials id 22934

https://mdr.nims.go.jp/datasets/1e8633f2-71af-4403-9815-4f3a57d5cab4

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e0e6a7b6-100f-4185-a6cc-d8a3954d662f/download) ([Detail](https://mdr.nims.go.jp/filesets/e0e6a7b6-100f-4185-a6cc-d8a3954d662f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/94d0e5a8-5260-487c-a402-f01dd404c32d/download) ([Detail](https://mdr.nims.go.jp/filesets/94d0e5a8-5260-487c-a402-f01dd404c32d.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/aaed922b-a837-4d1e-8e0b-ae698ed2bf4e/download) ([Detail](https://mdr.nims.go.jp/filesets/aaed922b-a837-4d1e-8e0b-ae698ed2bf4e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0f0739c1-fbde-4073-a4d1-d06da0dbef6d/download) ([Detail](https://mdr.nims.go.jp/filesets/0f0739c1-fbde-4073-a4d1-d06da0dbef6d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc9f3eda-22ba-4b75-b59b-0b863968ad41/download) ([Detail](https://mdr.nims.go.jp/filesets/bc9f3eda-22ba-4b75-b59b-0b863968ad41.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f5e8368-121c-49fd-92b4-5c8478d0ec6c/download) ([Detail](https://mdr.nims.go.jp/filesets/6f5e8368-121c-49fd-92b4-5c8478d0ec6c.md))

## Id

1e8633f2-71af-4403-9815-4f3a57d5cab4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-22934

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:39:23.424281Z

## Updated at

2023-05-14T09:43:17.039602Z

## Published at

2023-05-14T15:15:21.446783Z

## 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 K2PtCl4 / P4/mmm (123) / materials id 22934
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2PtCl4 / P4/mmm (123)
    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: K2PtCl4
  schema: not_defined
- subject: P4/mmm (123)
  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-22934/
  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: K2PtCl4
  description: K2PtCl4
  identifier: mp-22934

## Chemical composition

- identifier: mp-22934
  description: K2PtCl4, Z=1

## Structure for specimen

- description: K2PtCl4 / P4/mmm (123)
  category_description: K2PtCl4 / P4/mmm (123)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 53310
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- id: 94d0e5a8-5260-487c-a402-f01dd404c32d
  filename: projected_dos.png
  content_type: image/png
  size: 35592
  md5: 5a26a8500ad4b1876e578d3fafd6af2d
- id: aaed922b-a837-4d1e-8e0b-ae698ed2bf4e
  filename: thermal_properties.png
  content_type: image/png
  size: 25358
  md5: 4b4ec6b00d6d957a2fd3e07510181b96
- id: 0f0739c1-fbde-4073-a4d1-d06da0dbef6d
  filename: total_dos.png
  content_type: image/png
  size: 24505
  md5: '0918a4eaf64c4ea45313f06b3855e892'
- id: bc9f3eda-22ba-4b75-b59b-0b863968ad41
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5672
  md5: 02b3196da635e6bc539ba73361060357
- id: 6f5e8368-121c-49fd-92b4-5c8478d0ec6c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 784
  md5: e7e5a64efbbcd0a8e7de6c5b6a2d5ea3

## Thumbnail

fileset_id: e0e6a7b6-100f-4185-a6cc-d8a3954d662f
filename: band_structure.png