# Ab-initio phonon calculation for PdSO4 / C2/c (15) / materials id 28952

https://mdr.nims.go.jp/datasets/4c466d6e-92ce-4c95-83b2-233177e17b3c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/5879e4df-c819-4ed8-a520-e9c127a2226c/download) ([Detail](https://mdr.nims.go.jp/filesets/5879e4df-c819-4ed8-a520-e9c127a2226c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/bd9a9e97-10ef-4b94-aabe-ba0cc4a70b78/download) ([Detail](https://mdr.nims.go.jp/filesets/bd9a9e97-10ef-4b94-aabe-ba0cc4a70b78.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e39ff6a7-8ed9-4d77-bfb8-9acedd99af41/download) ([Detail](https://mdr.nims.go.jp/filesets/e39ff6a7-8ed9-4d77-bfb8-9acedd99af41.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fce38ce6-3a84-4f7d-aceb-da09421e6d3d/download) ([Detail](https://mdr.nims.go.jp/filesets/fce38ce6-3a84-4f7d-aceb-da09421e6d3d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c6743e1-84f1-44b8-8dcf-c6ec1d26c27e/download) ([Detail](https://mdr.nims.go.jp/filesets/0c6743e1-84f1-44b8-8dcf-c6ec1d26c27e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b41d596-1499-4813-88af-cc4ec6a7be13/download) ([Detail](https://mdr.nims.go.jp/filesets/6b41d596-1499-4813-88af-cc4ec6a7be13.md))

## Id

4c466d6e-92ce-4c95-83b2-233177e17b3c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28952

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:05:01.420185Z

## Updated at

2023-05-14T09:47:17.836822Z

## Published at

2023-05-14T14:51:11.969124Z

## 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 PdSO4 / C2/c (15) / materials id 28952
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for PdSO4 / C2/c (15)
    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: PdSO4
  schema: not_defined
- subject: C2/c (15)
  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-28952/
  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: PdSO4
  description: PdSO4
  identifier: mp-28952

## Chemical composition

- identifier: mp-28952
  description: PdSO4, Z=4

## Structure for specimen

- description: PdSO4 / C2/c (15)
  category_description: PdSO4 / C2/c (15)

## 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: 5879e4df-c819-4ed8-a520-e9c127a2226c
  filename: band_structure.png
  content_type: image/png
  size: 69867
  md5: 99f1f90b7c3b4c0756ddfbd6661919e0
- id: bd9a9e97-10ef-4b94-aabe-ba0cc4a70b78
  filename: projected_dos.png
  content_type: image/png
  size: 49325
  md5: a5a2600f9c272fc15fe12036efbaba26
- id: e39ff6a7-8ed9-4d77-bfb8-9acedd99af41
  filename: thermal_properties.png
  content_type: image/png
  size: 29128
  md5: 861fc6641841329704f4c7cbb5a403bf
- id: fce38ce6-3a84-4f7d-aceb-da09421e6d3d
  filename: total_dos.png
  content_type: image/png
  size: 25978
  md5: 8d05e80e06f726c7a5191509aef1771d
- id: 0c6743e1-84f1-44b8-8dcf-c6ec1d26c27e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 19568
  md5: ccecb4e4d3e1532848744dc1a3d493e2
- id: 6b41d596-1499-4813-88af-cc4ec6a7be13
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 956
  md5: 28bb11ad5c5215ef53e316f4c52dfcee

## Thumbnail

fileset_id: 5879e4df-c819-4ed8-a520-e9c127a2226c
filename: band_structure.png