# Ab-initio phonon calculation for Cd2P3Cl / C2/c (15) / materials id 644431

https://mdr.nims.go.jp/datasets/a2e6d4b4-f169-4366-80d9-acad9ecd9995

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/cdfc4138-68d6-4628-9611-0883facc92d4/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/79670c90-4a6f-457c-ad6b-b07a27c95761/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3cac65c7-778f-4c64-a24a-df8bdaf09d55/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/3e6fbca6-d5db-4d84-b553-753ef679b7d3/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62d4b5ca-5872-4d32-bf15-135a95a557eb/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f0a0f0e-3779-4aca-a57d-887e40f42edd/download)

## Id

a2e6d4b4-f169-4366-80d9-acad9ecd9995

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-644431

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:27.959208Z

## Updated at

2023-05-14T09:59:55.056289Z

## Published at

2023-05-14T14:48:27.346267Z

## 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 Cd2P3Cl / C2/c (15) / materials id 644431
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cd2P3Cl / C2/c (15)
    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: Cd2P3Cl
  schema: not_defined
- subject: C2/c (15)
  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-644431/
  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: Cd2P3Cl
  description: Cd2P3Cl
  identifier: mp-644431

## Chemical composition

- identifier: mp-644431
  description: Cd2P3Cl, Z=4

## Structure for specimen

- description: Cd2P3Cl / C2/c (15)
  category_description: Cd2P3Cl / C2/c (15)

## 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: cdfc4138-68d6-4628-9611-0883facc92d4
  filename: band_structure.png
  content_type: image/png
  size: 53951
  md5: aa6fd94354e53cb16291aada95d7e65e
- id: 79670c90-4a6f-457c-ad6b-b07a27c95761
  filename: projected_dos.png
  content_type: image/png
  size: 37958
  md5: a7ff9e040566a320a5b9b559b91a98d5
- id: 3cac65c7-778f-4c64-a24a-df8bdaf09d55
  filename: thermal_properties.png
  content_type: image/png
  size: 27191
  md5: 664b62734f898895cbe1d354efacf417
- id: 3e6fbca6-d5db-4d84-b553-753ef679b7d3
  filename: total_dos.png
  content_type: image/png
  size: 25966
  md5: 540f4d6e07595e9ff12f5fe52924a9c1
- id: 62d4b5ca-5872-4d32-bf15-135a95a557eb
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18356
  md5: 6651fd86489c6dbc18ec24404d511453
- id: 5f0a0f0e-3779-4aca-a57d-887e40f42edd
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 952
  md5: de1ebee32eb482a9f59325fbb1020426

## Thumbnail

fileset_id: cdfc4138-68d6-4628-9611-0883facc92d4
filename: band_structure.png