# Ab-initio phonon calculation for PrCuSe2 / P2_1/c (14) / materials id 11792

https://mdr.nims.go.jp/datasets/6f67cf52-1078-4565-b1d1-897b11411489

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/77075221-12d5-42e9-a39e-590fa75d0526/download) ([Detail](https://mdr.nims.go.jp/filesets/77075221-12d5-42e9-a39e-590fa75d0526.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6dfd8588-7089-4457-9d2b-edb4a2b50256/download) ([Detail](https://mdr.nims.go.jp/filesets/6dfd8588-7089-4457-9d2b-edb4a2b50256.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/af7ac73d-ab65-44a0-a3b0-a9a736eb78fc/download) ([Detail](https://mdr.nims.go.jp/filesets/af7ac73d-ab65-44a0-a3b0-a9a736eb78fc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d7f4249a-9cd5-4392-a6ac-7e51eaa98a56/download) ([Detail](https://mdr.nims.go.jp/filesets/d7f4249a-9cd5-4392-a6ac-7e51eaa98a56.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3a9e024-17b7-432b-8414-9e3e691a13c2/download) ([Detail](https://mdr.nims.go.jp/filesets/a3a9e024-17b7-432b-8414-9e3e691a13c2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ac6c6e9-0240-49a8-87f9-b0d98aaf5622/download) ([Detail](https://mdr.nims.go.jp/filesets/1ac6c6e9-0240-49a8-87f9-b0d98aaf5622.md))

## Id

6f67cf52-1078-4565-b1d1-897b11411489

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-11792

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:07:35.000414Z

## Updated at

2023-05-14T09:34:13.869771Z

## Published at

2023-05-14T15:08:08.836962Z

## 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 PrCuSe2 / P2_1/c (14) / materials id 11792
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for PrCuSe2 / P2_1/c (14)
    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: PrCuSe2
  schema: not_defined
- subject: P2_1/c (14)
  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-11792/
  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: PrCuSe2
  description: PrCuSe2
  identifier: mp-11792

## Chemical composition

- identifier: mp-11792
  description: PrCuSe2, Z=4

## Structure for specimen

- description: PrCuSe2 / P2_1/c (14)
  category_description: PrCuSe2 / P2_1/c (14)

## 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

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  filename: band_structure.png
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  content_type: image/png
  size: 53528
  md5: 3e4f6b5779867566f3b23670e7cdd819
- id: af7ac73d-ab65-44a0-a3b0-a9a736eb78fc
  filename: thermal_properties.png
  content_type: image/png
  size: 24928
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- id: d7f4249a-9cd5-4392-a6ac-7e51eaa98a56
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  content_type: image/png
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- id: a3a9e024-17b7-432b-8414-9e3e691a13c2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29508
  md5: 54991f8639eb156e7b34f5088d11bc31
- id: 1ac6c6e9-0240-49a8-87f9-b0d98aaf5622
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
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  md5: b4f7159942fffb2c9d0f3c80b392f2fb

## Thumbnail

fileset_id: 77075221-12d5-42e9-a39e-590fa75d0526
filename: band_structure.png