# Ab-initio phonon calculation for PbI2 / R-3m (166) / materials id 569595

https://mdr.nims.go.jp/datasets/587ad761-7a7f-4398-8fff-f0cce4ae91a1

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/da57be75-4a0d-4c7b-8187-b7f568796078/download) ([Detail](https://mdr.nims.go.jp/filesets/da57be75-4a0d-4c7b-8187-b7f568796078.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f6644520-8fee-45fd-8121-cdda5f171132/download) ([Detail](https://mdr.nims.go.jp/filesets/f6644520-8fee-45fd-8121-cdda5f171132.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/98e2e3ca-ed88-4582-ab9f-69118f826528/download) ([Detail](https://mdr.nims.go.jp/filesets/98e2e3ca-ed88-4582-ab9f-69118f826528.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0367918e-b880-48a7-9b1b-cf932b119fc7/download) ([Detail](https://mdr.nims.go.jp/filesets/0367918e-b880-48a7-9b1b-cf932b119fc7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2765419a-30ea-40f9-b721-26e724a1c98c/download) ([Detail](https://mdr.nims.go.jp/filesets/2765419a-30ea-40f9-b721-26e724a1c98c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9f8751c-b9d1-4b63-ab4e-6b408c23e385/download) ([Detail](https://mdr.nims.go.jp/filesets/d9f8751c-b9d1-4b63-ab4e-6b408c23e385.md))

## Id

587ad761-7a7f-4398-8fff-f0cce4ae91a1

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-569595

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:31:24.838173Z

## Updated at

2023-05-14T09:52:15.704660Z

## Published at

2023-05-14T15:12:24.019035Z

## 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 PbI2 / R-3m (166) / materials id 569595
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for PbI2 / R-3m (166)
    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: PbI2
  schema: not_defined
- subject: R-3m (166)
  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-569595/
  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: PbI2
  description: PbI2
  identifier: mp-569595

## Chemical composition

- identifier: mp-569595
  description: PbI2, Z=6

## Structure for specimen

- description: PbI2 / R-3m (166)
  category_description: PbI2 / R-3m (166)

## 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: da57be75-4a0d-4c7b-8187-b7f568796078
  filename: band_structure.png
  content_type: image/png
  size: 55905
  md5: 4ddeac117472e71bb0e745c80aeb29ea
- id: f6644520-8fee-45fd-8121-cdda5f171132
  filename: projected_dos.png
  content_type: image/png
  size: 42841
  md5: 694fa108ba43b9663ecb26b52f53bf57
- id: 98e2e3ca-ed88-4582-ab9f-69118f826528
  filename: thermal_properties.png
  content_type: image/png
  size: 25153
  md5: 84cae0511e2a705af8bb8586a0437adf
- id: '0367918e-b880-48a7-9b1b-cf932b119fc7'
  filename: total_dos.png
  content_type: image/png
  size: 23977
  md5: 212e09d9ed70dff43b87c8a98a800f27
- id: 2765419a-30ea-40f9-b721-26e724a1c98c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 5456
  md5: 9c1337bf0765b61cd51cadd5b5b409f4
- id: d9f8751c-b9d1-4b63-ab4e-6b408c23e385
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 888
  md5: 514a20cb66f9bdc328bcf6ff3c97dcf0

## Thumbnail

fileset_id: da57be75-4a0d-4c7b-8187-b7f568796078
filename: band_structure.png