# Ab-initio phonon calculation for Cs2PtC2 / P-3m1 (164) / materials id 505825

https://mdr.nims.go.jp/datasets/1d675765-caae-431c-a996-4ecff26017ed

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/c9cc6342-177f-4cc1-a0f1-1f35341cdc9c/download) ([Detail](https://mdr.nims.go.jp/filesets/c9cc6342-177f-4cc1-a0f1-1f35341cdc9c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/546dc476-1a7d-4c05-a3a1-79de53ea9fef/download) ([Detail](https://mdr.nims.go.jp/filesets/546dc476-1a7d-4c05-a3a1-79de53ea9fef.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1bbf776d-3683-4c07-9e95-4f74487b4b10/download) ([Detail](https://mdr.nims.go.jp/filesets/1bbf776d-3683-4c07-9e95-4f74487b4b10.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bba622da-bd7f-44c4-bff4-2aebcb6ad6e3/download) ([Detail](https://mdr.nims.go.jp/filesets/bba622da-bd7f-44c4-bff4-2aebcb6ad6e3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ee290c7-1a0a-40d0-80de-fa39f94c3145/download) ([Detail](https://mdr.nims.go.jp/filesets/0ee290c7-1a0a-40d0-80de-fa39f94c3145.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8358cffa-d942-406a-b0d6-7db5d3befd86/download) ([Detail](https://mdr.nims.go.jp/filesets/8358cffa-d942-406a-b0d6-7db5d3befd86.md))

## Id

1d675765-caae-431c-a996-4ecff26017ed

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-505825

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:34:04.763212Z

## Updated at

2023-05-14T09:48:59.488502Z

## Published at

2023-05-14T14:40:05.691101Z

## 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 Cs2PtC2 / P-3m1 (164) / materials id 505825
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs2PtC2 / P-3m1 (164)
    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: Cs2PtC2
  schema: not_defined
- subject: P-3m1 (164)
  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-505825/
  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: Cs2PtC2
  description: Cs2PtC2
  identifier: mp-505825

## Chemical composition

- identifier: mp-505825
  description: Cs2PtC2, Z=1

## Structure for specimen

- description: Cs2PtC2 / P-3m1 (164)
  category_description: Cs2PtC2 / P-3m1 (164)

## 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: c9cc6342-177f-4cc1-a0f1-1f35341cdc9c
  filename: band_structure.png
  content_type: image/png
  size: 24739
  md5: 9e1c8a4619606177b70eae7b64c3136e
- id: 546dc476-1a7d-4c05-a3a1-79de53ea9fef
  filename: projected_dos.png
  content_type: image/png
  size: 23944
  md5: d89c66244517fb99823758627c114def
- id: 1bbf776d-3683-4c07-9e95-4f74487b4b10
  filename: thermal_properties.png
  content_type: image/png
  size: 26715
  md5: 45401dda6c72d1c762282e27f9ff1188
- id: bba622da-bd7f-44c4-bff4-2aebcb6ad6e3
  filename: total_dos.png
  content_type: image/png
  size: 17873
  md5: 47da4cdc56a3f614fd43eeddf1c0e4ef
- id: 0ee290c7-1a0a-40d0-80de-fa39f94c3145
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 8136
  md5: 49a94ffc9c0bdc114b1b5b6d2f98da13
- id: 8358cffa-d942-406a-b0d6-7db5d3befd86
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 796
  md5: c1f1b86b8c591f4e8db252623c7590c7

## Thumbnail

fileset_id: c9cc6342-177f-4cc1-a0f1-1f35341cdc9c
filename: band_structure.png