# Ab-initio phonon calculation for Cd4P2I3 / Pbca (61) / materials id 568545

https://mdr.nims.go.jp/datasets/2ebc680c-c732-4b88-b66a-b2608481d10d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0e586310-71ff-42a8-a998-7d7a9fe04ec7/download) ([Detail](https://mdr.nims.go.jp/filesets/0e586310-71ff-42a8-a998-7d7a9fe04ec7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8ffc112c-b611-4f68-89e1-c4d5797bdbc8/download) ([Detail](https://mdr.nims.go.jp/filesets/8ffc112c-b611-4f68-89e1-c4d5797bdbc8.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/03bf5d35-4549-42a3-ae8a-3731b7544d2e/download) ([Detail](https://mdr.nims.go.jp/filesets/03bf5d35-4549-42a3-ae8a-3731b7544d2e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5256170b-d8b1-44d1-8b95-c46a24b0d692/download) ([Detail](https://mdr.nims.go.jp/filesets/5256170b-d8b1-44d1-8b95-c46a24b0d692.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3b75cda-a71d-4a3a-b2a7-03487ad1b222/download) ([Detail](https://mdr.nims.go.jp/filesets/c3b75cda-a71d-4a3a-b2a7-03487ad1b222.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b61add5-b996-4822-bcff-6c52900ebebc/download) ([Detail](https://mdr.nims.go.jp/filesets/5b61add5-b996-4822-bcff-6c52900ebebc.md))

## Id

2ebc680c-c732-4b88-b66a-b2608481d10d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-568545

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:28:51.181982Z

## Updated at

2023-05-14T09:46:46.290730Z

## Published at

2023-05-14T14:47:03.040179Z

## 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 Cd4P2I3 / Pbca (61) / materials id 568545
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cd4P2I3 / Pbca (61)
    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: Cd4P2I3
  schema: not_defined
- subject: Pbca (61)
  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-568545/
  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: Cd4P2I3
  description: Cd4P2I3
  identifier: mp-568545

## Chemical composition

- identifier: mp-568545
  description: Cd4P2I3, Z=8

## Structure for specimen

- description: Cd4P2I3 / Pbca (61)
  category_description: Cd4P2I3 / Pbca (61)

## 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: 0e586310-71ff-42a8-a998-7d7a9fe04ec7
  filename: band_structure.png
  content_type: image/png
  size: 42114
  md5: 53cf1f0e15cf9eb77358f3b7fd74f402
- id: 8ffc112c-b611-4f68-89e1-c4d5797bdbc8
  filename: projected_dos.png
  content_type: image/png
  size: 40358
  md5: 05330f69633717909d6e953aed09a5c0
- id: 03bf5d35-4549-42a3-ae8a-3731b7544d2e
  filename: thermal_properties.png
  content_type: image/png
  size: 26775
  md5: 013b51de1c911e030d77f3f26f0d6926
- id: 5256170b-d8b1-44d1-8b95-c46a24b0d692
  filename: total_dos.png
  content_type: image/png
  size: 26643
  md5: 5cfaa97f2757e25a4c63bdbcdd65ff03
- id: c3b75cda-a71d-4a3a-b2a7-03487ad1b222
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 70148
  md5: a9358959ec5e575977c2a4dc03b201f2
- id: 5b61add5-b996-4822-bcff-6c52900ebebc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1280
  md5: de579d89e97bd0520aa0e9bbe0ca2e9f

## Thumbnail

fileset_id: 0e586310-71ff-42a8-a998-7d7a9fe04ec7
filename: band_structure.png