# Ab-initio phonon calculation for Cs3In2Cl9 / R-3c (167) / materials id 27172

https://mdr.nims.go.jp/datasets/ac4890a1-9f8f-4a53-b084-46b2a1862fe9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e760ecad-1996-41fe-9836-3722e75fa325/download) ([Detail](https://mdr.nims.go.jp/filesets/e760ecad-1996-41fe-9836-3722e75fa325.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1760eab3-4f2d-47cc-a078-f54c526b5db1/download) ([Detail](https://mdr.nims.go.jp/filesets/1760eab3-4f2d-47cc-a078-f54c526b5db1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c4be3376-bfd1-4b40-97ab-eb39c8378cbc/download) ([Detail](https://mdr.nims.go.jp/filesets/c4be3376-bfd1-4b40-97ab-eb39c8378cbc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3a9f24a2-9cc9-4b4f-93fe-e971a8c9a868/download) ([Detail](https://mdr.nims.go.jp/filesets/3a9f24a2-9cc9-4b4f-93fe-e971a8c9a868.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1ab6de0-38c9-41f1-ba43-979a793b8f5a/download) ([Detail](https://mdr.nims.go.jp/filesets/b1ab6de0-38c9-41f1-ba43-979a793b8f5a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6173c72f-397f-4159-bada-d44c7adacc5a/download) ([Detail](https://mdr.nims.go.jp/filesets/6173c72f-397f-4159-bada-d44c7adacc5a.md))

## Id

ac4890a1-9f8f-4a53-b084-46b2a1862fe9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27172

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:51:34.950336Z

## Updated at

2023-05-14T09:47:44.877431Z

## Published at

2023-05-14T14:49:08.695811Z

## 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 Cs3In2Cl9 / R-3c (167) / materials id 27172
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs3In2Cl9 / R-3c (167)
    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: Cs3In2Cl9
  schema: not_defined
- subject: R-3c (167)
  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-27172/
  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: Cs3In2Cl9
  description: Cs3In2Cl9
  identifier: mp-27172

## Chemical composition

- identifier: mp-27172
  description: Cs3In2Cl9, Z=6

## Structure for specimen

- description: Cs3In2Cl9 / R-3c (167)
  category_description: Cs3In2Cl9 / R-3c (167)

## 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: e760ecad-1996-41fe-9836-3722e75fa325
  filename: band_structure.png
  content_type: image/png
  size: 48541
  md5: 9220cd782640a4611a0879c1fdd455a1
- id: 1760eab3-4f2d-47cc-a078-f54c526b5db1
  filename: projected_dos.png
  content_type: image/png
  size: 43762
  md5: 77e4fbbea470549b6faf287884760cdb
- id: c4be3376-bfd1-4b40-97ab-eb39c8378cbc
  filename: thermal_properties.png
  content_type: image/png
  size: 28077
  md5: 279a3770a3fc9fb9746874ef7aac58da
- id: 3a9f24a2-9cc9-4b4f-93fe-e971a8c9a868
  filename: total_dos.png
  content_type: image/png
  size: 27201
  md5: 435965cd66827be011a43b3f2ceddeb6
- id: b1ab6de0-38c9-41f1-ba43-979a793b8f5a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14224
  md5: bbce39a0c42385ae2884dcdb7006fd85
- id: 6173c72f-397f-4159-bada-d44c7adacc5a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1316
  md5: 3390786b6579da9b5f6b79c2ac4e82f6

## Thumbnail

fileset_id: e760ecad-1996-41fe-9836-3722e75fa325
filename: band_structure.png