# Ab-initio phonon calculation for HgSO4 / Pmn2_1 (31) / materials id 3228

https://mdr.nims.go.jp/datasets/21449727-c9ac-45a9-9369-809300769490

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6779c600-11e4-4279-ac09-02bac4bac40b/download) ([Detail](https://mdr.nims.go.jp/filesets/6779c600-11e4-4279-ac09-02bac4bac40b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/84361db7-bd0c-4047-8d10-40a9ce16e61f/download) ([Detail](https://mdr.nims.go.jp/filesets/84361db7-bd0c-4047-8d10-40a9ce16e61f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/da5140ee-9ec6-4875-9967-9e728ac06977/download) ([Detail](https://mdr.nims.go.jp/filesets/da5140ee-9ec6-4875-9967-9e728ac06977.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5619031d-9ca9-4060-9cd2-df974e1278cc/download) ([Detail](https://mdr.nims.go.jp/filesets/5619031d-9ca9-4060-9cd2-df974e1278cc.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e26c9d8b-22e5-42f0-9f48-0eb0072fa634/download) ([Detail](https://mdr.nims.go.jp/filesets/e26c9d8b-22e5-42f0-9f48-0eb0072fa634.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6487178-e0a2-4930-aa99-a4f9b2c046cc/download) ([Detail](https://mdr.nims.go.jp/filesets/c6487178-e0a2-4930-aa99-a4f9b2c046cc.md))

## Id

21449727-c9ac-45a9-9369-809300769490

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3228

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:18:32.418676Z

## Updated at

2023-05-14T09:48:55.173634Z

## Published at

2023-05-14T14:37:49.880556Z

## 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 HgSO4 / Pmn2_1 (31) / materials id 3228
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HgSO4 / Pmn2_1 (31)
    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: HgSO4
  schema: not_defined
- subject: Pmn2_1 (31)
  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-3228/
  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: HgSO4
  description: HgSO4
  identifier: mp-3228

## Chemical composition

- identifier: mp-3228
  description: HgSO4, Z=2

## Structure for specimen

- description: HgSO4 / Pmn2_1 (31)
  category_description: HgSO4 / Pmn2_1 (31)

## 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: 6779c600-11e4-4279-ac09-02bac4bac40b
  filename: band_structure.png
  content_type: image/png
  size: 56922
  md5: 244703d15f93591c271ea9e3e57e9017
- id: 84361db7-bd0c-4047-8d10-40a9ce16e61f
  filename: projected_dos.png
  content_type: image/png
  size: 36570
  md5: 16faa14e510b93ef790659fe5382d2d6
- id: da5140ee-9ec6-4875-9967-9e728ac06977
  filename: thermal_properties.png
  content_type: image/png
  size: 27042
  md5: f121118cefc80989fa5480230eed76c2
- id: 5619031d-9ca9-4060-9cd2-df974e1278cc
  filename: total_dos.png
  content_type: image/png
  size: 22284
  md5: 1224351bc7a30608cf4a6fd332ef1dac
- id: e26c9d8b-22e5-42f0-9f48-0eb0072fa634
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 30368
  md5: 2dde10585eed6ff7d3c013660b7cb4dc
- id: c6487178-e0a2-4930-aa99-a4f9b2c046cc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 860
  md5: d9983171e1bb034545cf28e53e386cb7

## Thumbnail

fileset_id: 6779c600-11e4-4279-ac09-02bac4bac40b
filename: band_structure.png