# Ab-initio phonon calculation for HgIBr / Cmc2_1 (36) / materials id 570172

https://mdr.nims.go.jp/datasets/d2a4e037-01c7-40a6-bd2b-048163e69c43

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/0b605a23-ac32-4abb-bf85-ee4b4fb312d0/download) ([Detail](https://mdr.nims.go.jp/filesets/0b605a23-ac32-4abb-bf85-ee4b4fb312d0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a8b075cc-3d7e-44dd-8fcb-749c86432df2/download) ([Detail](https://mdr.nims.go.jp/filesets/a8b075cc-3d7e-44dd-8fcb-749c86432df2.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4cfa3593-2501-4b54-a105-f1a3198478d9/download) ([Detail](https://mdr.nims.go.jp/filesets/4cfa3593-2501-4b54-a105-f1a3198478d9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0f58b508-f8f1-4a8a-9653-9d079608800a/download) ([Detail](https://mdr.nims.go.jp/filesets/0f58b508-f8f1-4a8a-9653-9d079608800a.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78078741-71f7-4e99-94f2-6bdf87ebf44d/download) ([Detail](https://mdr.nims.go.jp/filesets/78078741-71f7-4e99-94f2-6bdf87ebf44d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d511363-11f6-4aa2-9163-a39244320d0a/download) ([Detail](https://mdr.nims.go.jp/filesets/5d511363-11f6-4aa2-9163-a39244320d0a.md))

## Id

d2a4e037-01c7-40a6-bd2b-048163e69c43

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-570172

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:33:19.250999Z

## Updated at

2023-05-14T09:54:12.694627Z

## Published at

2023-05-14T15:12:35.980328Z

## 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 HgIBr / Cmc2_1 (36) / materials id 570172
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for HgIBr / Cmc2_1 (36)
    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: HgIBr
  schema: not_defined
- subject: Cmc2_1 (36)
  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-570172/
  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: HgIBr
  description: HgIBr
  identifier: mp-570172

## Chemical composition

- identifier: mp-570172
  description: HgIBr, Z=4

## Structure for specimen

- description: HgIBr / Cmc2_1 (36)
  category_description: HgIBr / Cmc2_1 (36)

## 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: 0b605a23-ac32-4abb-bf85-ee4b4fb312d0
  filename: band_structure.png
  content_type: image/png
  size: 52948
  md5: 79cbec45b87ba042d19f65e8d3170145
- id: a8b075cc-3d7e-44dd-8fcb-749c86432df2
  filename: projected_dos.png
  content_type: image/png
  size: 35741
  md5: 2cbf9d45efd9e9b0b4eea8c501f1e4e8
- id: 4cfa3593-2501-4b54-a105-f1a3198478d9
  filename: thermal_properties.png
  content_type: image/png
  size: 25124
  md5: 9942f944bd37bfd945b7aa6b67053a55
- id: 0f58b508-f8f1-4a8a-9653-9d079608800a
  filename: total_dos.png
  content_type: image/png
  size: 20952
  md5: 3811b63f0435819e162d11eb771ad690
- id: 78078741-71f7-4e99-94f2-6bdf87ebf44d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14728
  md5: db215283a6ba1fbe672f0fbe1e4a35c4
- id: 5d511363-11f6-4aa2-9163-a39244320d0a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 828
  md5: cdd147e235232ff233bb7b268e6938ed

## Thumbnail

fileset_id: 0b605a23-ac32-4abb-bf85-ee4b4fb312d0
filename: band_structure.png