# Ab-initio phonon calculation for IrCl3 / C2/m (12) / materials id 27666

https://mdr.nims.go.jp/datasets/a996cdd4-41f7-4334-9514-65e686a3cb29

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/83912fd3-bebc-47d8-9328-c44d7b5c53af/download) ([Detail](https://mdr.nims.go.jp/filesets/83912fd3-bebc-47d8-9328-c44d7b5c53af.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/08ccd27b-d914-418e-b867-9c5cc26ee2d0/download) ([Detail](https://mdr.nims.go.jp/filesets/08ccd27b-d914-418e-b867-9c5cc26ee2d0.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f067ae91-b967-4131-b46a-c660017e92c3/download) ([Detail](https://mdr.nims.go.jp/filesets/f067ae91-b967-4131-b46a-c660017e92c3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/28a8a029-dfe6-4c8b-84f6-2427c62b97e4/download) ([Detail](https://mdr.nims.go.jp/filesets/28a8a029-dfe6-4c8b-84f6-2427c62b97e4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1360278e-0383-4717-9897-678317d56060/download) ([Detail](https://mdr.nims.go.jp/filesets/1360278e-0383-4717-9897-678317d56060.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e72fcbfa-e59b-4076-b92e-c079946da885/download) ([Detail](https://mdr.nims.go.jp/filesets/e72fcbfa-e59b-4076-b92e-c079946da885.md))

## Id

a996cdd4-41f7-4334-9514-65e686a3cb29

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27666

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:53.096852Z

## Updated at

2023-05-14T09:43:52.814830Z

## Published at

2023-05-14T14:49:34.706992Z

## 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 IrCl3 / C2/m (12) / materials id 27666
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for IrCl3 / C2/m (12)
    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: IrCl3
  schema: not_defined
- subject: C2/m (12)
  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-27666/
  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: IrCl3
  description: IrCl3
  identifier: mp-27666

## Chemical composition

- identifier: mp-27666
  description: IrCl3, Z=4

## Structure for specimen

- description: IrCl3 / C2/m (12)
  category_description: IrCl3 / C2/m (12)

## 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: 83912fd3-bebc-47d8-9328-c44d7b5c53af
  filename: band_structure.png
  content_type: image/png
  size: 51597
  md5: 2ba84ce4638d9265dc9e33439aeb88c6
- id: '08ccd27b-d914-418e-b867-9c5cc26ee2d0'
  filename: projected_dos.png
  content_type: image/png
  size: 38866
  md5: 72c671f5afb726af09725f40119863ac
- id: f067ae91-b967-4131-b46a-c660017e92c3
  filename: thermal_properties.png
  content_type: image/png
  size: 25486
  md5: 00a6386df0f4e10b41f665528d3da29a
- id: 28a8a029-dfe6-4c8b-84f6-2427c62b97e4
  filename: total_dos.png
  content_type: image/png
  size: 22609
  md5: 1779e5aa60662ee736f20a49cf3f8aa8
- id: 1360278e-0383-4717-9897-678317d56060
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 15628
  md5: fe027af9f9092af9c6b01234e64145bf
- id: e72fcbfa-e59b-4076-b92e-c079946da885
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 868
  md5: c975f4d769ffa9226877697789350a02

## Thumbnail

fileset_id: 83912fd3-bebc-47d8-9328-c44d7b5c53af
filename: band_structure.png