# Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 680172

https://mdr.nims.go.jp/datasets/da31df9f-ec0b-4b6a-9ba8-a0d647f1fc7f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0b9871e0-c765-4c91-8f3e-8306be3a7572/download) ([Detail](https://mdr.nims.go.jp/filesets/0b9871e0-c765-4c91-8f3e-8306be3a7572.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/32e67c10-3015-49e0-a5f4-89d2dffff2f6/download) ([Detail](https://mdr.nims.go.jp/filesets/32e67c10-3015-49e0-a5f4-89d2dffff2f6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/392ca7f4-6954-475c-9944-d3a753e08d10/download) ([Detail](https://mdr.nims.go.jp/filesets/392ca7f4-6954-475c-9944-d3a753e08d10.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/13df329b-a5df-4926-af04-f687fe873693/download) ([Detail](https://mdr.nims.go.jp/filesets/13df329b-a5df-4926-af04-f687fe873693.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f01c8060-bc6e-45a5-9632-f6fc01664035/download) ([Detail](https://mdr.nims.go.jp/filesets/f01c8060-bc6e-45a5-9632-f6fc01664035.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c81cfe83-a2ab-4679-bd97-dfd3fbccd789/download) ([Detail](https://mdr.nims.go.jp/filesets/c81cfe83-a2ab-4679-bd97-dfd3fbccd789.md))

## Id

da31df9f-ec0b-4b6a-9ba8-a0d647f1fc7f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-680172

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:07:04.580953Z

## Updated at

2023-05-14T09:58:39.622488Z

## Published at

2023-05-14T14:54:58.821496Z

## 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 CdI2 / P3m1 (156) / materials id 680172
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CdI2 / P3m1 (156)
    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: CdI2
  schema: not_defined
- subject: P3m1 (156)
  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-680172/
  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: CdI2
  description: CdI2
  identifier: mp-680172

## Chemical composition

- identifier: mp-680172
  description: CdI2, Z=22

## Structure for specimen

- description: CdI2 / P3m1 (156)
  category_description: CdI2 / P3m1 (156)

## 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: 0b9871e0-c765-4c91-8f3e-8306be3a7572
  filename: band_structure.png
  content_type: image/png
  size: 60561
  md5: 89d97be31ccadce4e14ca563f328c6a3
- id: 32e67c10-3015-49e0-a5f4-89d2dffff2f6
  filename: projected_dos.png
  content_type: image/png
  size: 26130
  md5: d5fbcfb1abfa0f3e8f6501661dd08873
- id: 392ca7f4-6954-475c-9944-d3a753e08d10
  filename: thermal_properties.png
  content_type: image/png
  size: 24488
  md5: 3e95edb3ba12fd988f643d7232691a55
- id: 13df329b-a5df-4926-af04-f687fe873693
  filename: total_dos.png
  content_type: image/png
  size: 20604
  md5: 4ecb1d0884218812fefc5c48a894890a
- id: f01c8060-bc6e-45a5-9632-f6fc01664035
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 58444
  md5: 056c640fda6faf6b1522098c127aade7
- id: c81cfe83-a2ab-4679-bd97-dfd3fbccd789
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1108
  md5: 853c48a135d16a25504148aab0311082

## Thumbnail

fileset_id: 0b9871e0-c765-4c91-8f3e-8306be3a7572
filename: band_structure.png