# Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 571514

https://mdr.nims.go.jp/datasets/d3f1c1f3-5658-4d65-86d2-0e078ebf64ab

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/da5ea298-51a5-401d-ab41-4f9e23fc0d1c/download) ([Detail](https://mdr.nims.go.jp/filesets/da5ea298-51a5-401d-ab41-4f9e23fc0d1c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/afad7afb-fba6-4af3-908b-2d2d00fa72ee/download) ([Detail](https://mdr.nims.go.jp/filesets/afad7afb-fba6-4af3-908b-2d2d00fa72ee.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/43466e34-df8d-47d3-9e4f-0b0626a2ad96/download) ([Detail](https://mdr.nims.go.jp/filesets/43466e34-df8d-47d3-9e4f-0b0626a2ad96.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/59cc13a6-6cc6-4fb6-86b1-dce9023df904/download) ([Detail](https://mdr.nims.go.jp/filesets/59cc13a6-6cc6-4fb6-86b1-dce9023df904.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a21a48a4-ac20-45a8-921d-6f4334e0e00f/download) ([Detail](https://mdr.nims.go.jp/filesets/a21a48a4-ac20-45a8-921d-6f4334e0e00f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5964f039-477f-4d08-9953-d4ca91aa39b2/download) ([Detail](https://mdr.nims.go.jp/filesets/5964f039-477f-4d08-9953-d4ca91aa39b2.md))

## Id

d3f1c1f3-5658-4d65-86d2-0e078ebf64ab

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-571514

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:37:39.003367Z

## Updated at

2023-05-14T09:57:35.857195Z

## Published at

2023-05-14T15:13:09.094512Z

## 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 571514
  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-571514/
  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-571514

## Chemical composition

- identifier: mp-571514
  description: CdI2, Z=8

## 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: da5ea298-51a5-401d-ab41-4f9e23fc0d1c
  filename: band_structure.png
  content_type: image/png
  size: 91566
  md5: 77926dffe44864a3195959d5d0ac185c
- id: afad7afb-fba6-4af3-908b-2d2d00fa72ee
  filename: projected_dos.png
  content_type: image/png
  size: 36349
  md5: 963a12e284626286bc1c6c4a89e1f314
- id: 43466e34-df8d-47d3-9e4f-0b0626a2ad96
  filename: thermal_properties.png
  content_type: image/png
  size: 24612
  md5: 4a6d98db02cfccc40ee259767e65f2e9
- id: 59cc13a6-6cc6-4fb6-86b1-dce9023df904
  filename: total_dos.png
  content_type: image/png
  size: 22530
  md5: '04448327d4bf3ad2d9c1512d21fbdcc3'
- id: a21a48a4-ac20-45a8-921d-6f4334e0e00f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 38444
  md5: 4f1133992d86bef1a295a8b23b86908a
- id: 5964f039-477f-4d08-9953-d4ca91aa39b2
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 924
  md5: 7013a6bf5b893d6b90e0243240c8a063

## Thumbnail

fileset_id: da5ea298-51a5-401d-ab41-4f9e23fc0d1c
filename: band_structure.png