# Ab-initio phonon calculation for Cs3Cu2I5 / Pnma (62) / materials id 23481

https://mdr.nims.go.jp/datasets/ce8b06dc-b818-4d4f-83e5-3d8a6a4a198f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d1fc3f19-7814-45b2-9cf2-141009f76e92/download) ([Detail](https://mdr.nims.go.jp/filesets/d1fc3f19-7814-45b2-9cf2-141009f76e92.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/11cf7862-28c9-48a7-a6a1-e53810e6ca71/download) ([Detail](https://mdr.nims.go.jp/filesets/11cf7862-28c9-48a7-a6a1-e53810e6ca71.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e39177ec-ceac-4c9d-be32-e1306ec3da86/download) ([Detail](https://mdr.nims.go.jp/filesets/e39177ec-ceac-4c9d-be32-e1306ec3da86.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d93665bd-05e3-4ce5-9253-e201abb214dc/download) ([Detail](https://mdr.nims.go.jp/filesets/d93665bd-05e3-4ce5-9253-e201abb214dc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4068c1f-d6fb-41de-b78a-97603ab0e90f/download) ([Detail](https://mdr.nims.go.jp/filesets/d4068c1f-d6fb-41de-b78a-97603ab0e90f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1c74bf1-4ae8-4db0-ab3b-4709d18b8dfc/download) ([Detail](https://mdr.nims.go.jp/filesets/f1c74bf1-4ae8-4db0-ab3b-4709d18b8dfc.md))

## Id

ce8b06dc-b818-4d4f-83e5-3d8a6a4a198f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23481

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:44:12.163153Z

## Updated at

2023-05-14T09:35:26.490878Z

## Published at

2023-05-14T14:36:04.934887Z

## 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 Cs3Cu2I5 / Pnma (62) / materials id 23481
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cs3Cu2I5 / Pnma (62)
    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: Cs3Cu2I5
  schema: not_defined
- subject: Pnma (62)
  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-23481/
  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: Cs3Cu2I5
  description: Cs3Cu2I5
  identifier: mp-23481

## Chemical composition

- identifier: mp-23481
  description: Cs3Cu2I5, Z=4

## Structure for specimen

- description: Cs3Cu2I5 / Pnma (62)
  category_description: Cs3Cu2I5 / Pnma (62)

## 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: d1fc3f19-7814-45b2-9cf2-141009f76e92
  filename: band_structure.png
  content_type: image/png
  size: 47948
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- id: 11cf7862-28c9-48a7-a6a1-e53810e6ca71
  filename: projected_dos.png
  content_type: image/png
  size: 37316
  md5: fdb5de3daf9ea256948b309900947217
- id: e39177ec-ceac-4c9d-be32-e1306ec3da86
  filename: thermal_properties.png
  content_type: image/png
  size: 25888
  md5: 87a66fe108a622075c62c008481bdf09
- id: d93665bd-05e3-4ce5-9253-e201abb214dc
  filename: total_dos.png
  content_type: image/png
  size: 20988
  md5: e9966dd7b46f0d44ac2774c0b2bcfebe
- id: d4068c1f-d6fb-41de-b78a-97603ab0e90f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 25316
  md5: 5f768472a3b2748c0592df6464a0f100
- id: f1c74bf1-4ae8-4db0-ab3b-4709d18b8dfc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1024
  md5: f228932a23d0d0fb8390f4dd4795ef45

## Thumbnail

fileset_id: d1fc3f19-7814-45b2-9cf2-141009f76e92
filename: band_structure.png