# Ab-initio phonon calculation for SiGe / P6_3mc (186) / materials id 978534

https://mdr.nims.go.jp/datasets/4358da49-39e0-4b09-8ca0-1d1528328671

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/c7574a02-3d04-4bc3-a828-8cd02748c605/download) ([Detail](https://mdr.nims.go.jp/filesets/c7574a02-3d04-4bc3-a828-8cd02748c605.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2a5e15ba-1d73-4081-bc0f-679ee8e4c911/download) ([Detail](https://mdr.nims.go.jp/filesets/2a5e15ba-1d73-4081-bc0f-679ee8e4c911.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c2999d92-aa82-40bd-80af-15a27dd544ad/download) ([Detail](https://mdr.nims.go.jp/filesets/c2999d92-aa82-40bd-80af-15a27dd544ad.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4628be87-4dcf-436b-8b1b-16e5263d3a15/download) ([Detail](https://mdr.nims.go.jp/filesets/4628be87-4dcf-436b-8b1b-16e5263d3a15.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40392aa7-79ff-4037-9c71-57c04d3606ec/download) ([Detail](https://mdr.nims.go.jp/filesets/40392aa7-79ff-4037-9c71-57c04d3606ec.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35a77461-3a87-451a-9d63-d6913d7b0dc7/download) ([Detail](https://mdr.nims.go.jp/filesets/35a77461-3a87-451a-9d63-d6913d7b0dc7.md))

## Id

4358da49-39e0-4b09-8ca0-1d1528328671

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-978534

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:08:25.070839Z

## Updated at

2023-05-14T10:02:06.683565Z

## Published at

2023-05-14T15:01:39.274598Z

## 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 SiGe / P6_3mc (186) / materials id 978534
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SiGe / P6_3mc (186)
    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: SiGe
  schema: not_defined
- subject: P6_3mc (186)
  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-978534/
  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: SiGe
  description: SiGe
  identifier: mp-978534

## Chemical composition

- identifier: mp-978534
  description: SiGe, Z=2

## Structure for specimen

- description: SiGe / P6_3mc (186)
  category_description: SiGe / P6_3mc (186)

## 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: c7574a02-3d04-4bc3-a828-8cd02748c605
  filename: band_structure.png
  content_type: image/png
  size: 46452
  md5: dcf0b49d26330261b5b2c78e767b0a6f
- id: 2a5e15ba-1d73-4081-bc0f-679ee8e4c911
  filename: projected_dos.png
  content_type: image/png
  size: 27718
  md5: abdce627bef1fa9a2ce2eb8ceccc24f0
- id: c2999d92-aa82-40bd-80af-15a27dd544ad
  filename: thermal_properties.png
  content_type: image/png
  size: 26888
  md5: f4dd1dd2e8955031c76f0747581dc3dc
- id: 4628be87-4dcf-436b-8b1b-16e5263d3a15
  filename: total_dos.png
  content_type: image/png
  size: 20449
  md5: 8523747097cc20d79efe69269f0815e8
- id: 40392aa7-79ff-4037-9c71-57c04d3606ec
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6740
  md5: 07d421f6f39297f3b70aca93ac221bf5
- id: 35a77461-3a87-451a-9d63-d6913d7b0dc7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 764
  md5: 0c6994b38608013a7037c728fc915321

## Thumbnail

fileset_id: c7574a02-3d04-4bc3-a828-8cd02748c605
filename: band_structure.png