# Ab-initio phonon calculation for Cd2P3I / C2/c (15) / materials id 29244

https://mdr.nims.go.jp/datasets/d2e6b33d-3ca2-45c0-a398-8890982c02eb

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/26c1b75c-4623-4c0d-9e5c-c52839a3e189/download) ([Detail](https://mdr.nims.go.jp/filesets/26c1b75c-4623-4c0d-9e5c-c52839a3e189.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7867c776-eb70-4147-b727-e1a67604d82a/download) ([Detail](https://mdr.nims.go.jp/filesets/7867c776-eb70-4147-b727-e1a67604d82a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/486df597-8b75-456c-80ce-eddaa204e7ba/download) ([Detail](https://mdr.nims.go.jp/filesets/486df597-8b75-456c-80ce-eddaa204e7ba.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7474e07f-05be-41e7-a83b-29505a7c7674/download) ([Detail](https://mdr.nims.go.jp/filesets/7474e07f-05be-41e7-a83b-29505a7c7674.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee42d910-8112-4804-ac78-1f56eefe7051/download) ([Detail](https://mdr.nims.go.jp/filesets/ee42d910-8112-4804-ac78-1f56eefe7051.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/332450ef-fc83-4878-ba7c-cc2ca420155d/download) ([Detail](https://mdr.nims.go.jp/filesets/332450ef-fc83-4878-ba7c-cc2ca420155d.md))

## Id

d2e6b33d-3ca2-45c0-a398-8890982c02eb

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29244

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:07:41.315364Z

## Updated at

2023-05-14T09:48:39.454425Z

## Published at

2023-05-14T14:51:28.526323Z

## 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 Cd2P3I / C2/c (15) / materials id 29244
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cd2P3I / 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: Cd2P3I
  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-29244/
  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: Cd2P3I
  description: Cd2P3I
  identifier: mp-29244

## Chemical composition

- identifier: mp-29244
  description: Cd2P3I, Z=4

## Structure for specimen

- description: Cd2P3I / C2/c (15)
  category_description: Cd2P3I / 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: 26c1b75c-4623-4c0d-9e5c-c52839a3e189
  filename: band_structure.png
  content_type: image/png
  size: 50822
  md5: 20b37c31a2e9a61929d70023efb94006
- id: 7867c776-eb70-4147-b727-e1a67604d82a
  filename: projected_dos.png
  content_type: image/png
  size: 32313
  md5: 256820377ea63a5ef7df465e8da29172
- id: 486df597-8b75-456c-80ce-eddaa204e7ba
  filename: thermal_properties.png
  content_type: image/png
  size: 27615
  md5: 167a404828c15f2274a39f992e073052
- id: 7474e07f-05be-41e7-a83b-29505a7c7674
  filename: total_dos.png
  content_type: image/png
  size: 22970
  md5: f1f2e23979ae75cfacf19406bf8500cb
- id: ee42d910-8112-4804-ac78-1f56eefe7051
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18580
  md5: 34c5c289c2e31fcec28b5765139d54d3
- id: 332450ef-fc83-4878-ba7c-cc2ca420155d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 980
  md5: cf01c08f4f2e64267adc9522c68c069f

## Thumbnail

fileset_id: 26c1b75c-4623-4c0d-9e5c-c52839a3e189
filename: band_structure.png