# Ab-initio phonon calculation for Cs2H4Pt / P4_2/mnm (136) / materials id 643010

https://mdr.nims.go.jp/datasets/f3c10727-cee4-4207-a6c3-56c245c98508

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/eeede09c-ce69-4c18-944a-96fc6fdf2cdc/download) ([Detail](https://mdr.nims.go.jp/filesets/eeede09c-ce69-4c18-944a-96fc6fdf2cdc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/470f9be5-bb6d-467b-9e52-fa964f73b144/download) ([Detail](https://mdr.nims.go.jp/filesets/470f9be5-bb6d-467b-9e52-fa964f73b144.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/eca592f6-4822-410f-96ea-6901996d8d08/download) ([Detail](https://mdr.nims.go.jp/filesets/eca592f6-4822-410f-96ea-6901996d8d08.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5b44dca9-bece-439a-a968-f3c48db5207c/download) ([Detail](https://mdr.nims.go.jp/filesets/5b44dca9-bece-439a-a968-f3c48db5207c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be1149d3-7cb2-4112-bca0-b6596f35b3e4/download) ([Detail](https://mdr.nims.go.jp/filesets/be1149d3-7cb2-4112-bca0-b6596f35b3e4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a697f6a-a778-4998-bc6f-2958e9a39a1a/download) ([Detail](https://mdr.nims.go.jp/filesets/7a697f6a-a778-4998-bc6f-2958e9a39a1a.md))

## Id

f3c10727-cee4-4207-a6c3-56c245c98508

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-643010

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:54:34.470620Z

## Updated at

2023-05-14T09:59:13.045676Z

## Published at

2023-05-14T14:48:15.067726Z

## 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 Cs2H4Pt / P4_2/mnm (136) / materials id
    643010
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2H4Pt / P4_2/mnm (136)
    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: Cs2H4Pt
  schema: not_defined
- subject: P4_2/mnm (136)
  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-643010/
  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: Cs2H4Pt
  description: Cs2H4Pt
  identifier: mp-643010

## Chemical composition

- identifier: mp-643010
  description: Cs2H4Pt, Z=2

## Structure for specimen

- description: Cs2H4Pt / P4_2/mnm (136)
  category_description: Cs2H4Pt / P4_2/mnm (136)

## 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: eeede09c-ce69-4c18-944a-96fc6fdf2cdc
  filename: band_structure.png
  content_type: image/png
  size: 22886
  md5: b9b8eab6c2580d2710b32a16d4180488
- id: 470f9be5-bb6d-467b-9e52-fa964f73b144
  filename: projected_dos.png
  content_type: image/png
  size: 22632
  md5: 5f2c99c30bc41e9f6b36f9c63a537f2f
- id: eca592f6-4822-410f-96ea-6901996d8d08
  filename: thermal_properties.png
  content_type: image/png
  size: 27014
  md5: 967b2dd810375c68442c2c787bbe22b4
- id: 5b44dca9-bece-439a-a968-f3c48db5207c
  filename: total_dos.png
  content_type: image/png
  size: 17441
  md5: dc10f5548d3a51d16d6a0d2c66e7ea91
- id: be1149d3-7cb2-4112-bca0-b6596f35b3e4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 8488
  md5: d39df375fd93fc3b178c9cd0f6e14313
- id: 7a697f6a-a778-4998-bc6f-2958e9a39a1a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 844
  md5: 3cbec962cef6569ba58501c57dd865e9

## Thumbnail

fileset_id: eeede09c-ce69-4c18-944a-96fc6fdf2cdc
filename: band_structure.png