# Ab-initio phonon calculation for MgSiP2 / I-42d (122) / materials id 2961

https://mdr.nims.go.jp/datasets/21fb3ba5-0ff0-4aff-8d8a-09de679bad68

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/cc3ff4b7-c2de-4117-a7e0-eea0ab543c1a/download) ([Detail](https://mdr.nims.go.jp/filesets/cc3ff4b7-c2de-4117-a7e0-eea0ab543c1a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ad7c3b06-7e4c-4bd2-be49-513e196c0fc9/download) ([Detail](https://mdr.nims.go.jp/filesets/ad7c3b06-7e4c-4bd2-be49-513e196c0fc9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fcbea8b6-0065-4f8e-ae2a-dfada42ce331/download) ([Detail](https://mdr.nims.go.jp/filesets/fcbea8b6-0065-4f8e-ae2a-dfada42ce331.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c539a8a5-628c-46fc-aa09-24894a416ec2/download) ([Detail](https://mdr.nims.go.jp/filesets/c539a8a5-628c-46fc-aa09-24894a416ec2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25f6e500-4e4b-4d95-a886-b09c9f2c1133/download) ([Detail](https://mdr.nims.go.jp/filesets/25f6e500-4e4b-4d95-a886-b09c9f2c1133.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4305f28-5a4f-42c4-bd69-8f47d26639b9/download) ([Detail](https://mdr.nims.go.jp/filesets/a4305f28-5a4f-42c4-bd69-8f47d26639b9.md))

## Id

21fb3ba5-0ff0-4aff-8d8a-09de679bad68

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-2961

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:10:35.883944Z

## Updated at

2023-05-14T09:50:35.155941Z

## Published at

2023-05-14T14:51:53.228613Z

## 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 MgSiP2 / I-42d (122) / materials id 2961
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgSiP2 / I-42d (122)
    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: MgSiP2
  schema: not_defined
- subject: I-42d (122)
  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-2961/
  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: MgSiP2
  description: MgSiP2
  identifier: mp-2961

## Chemical composition

- identifier: mp-2961
  description: MgSiP2, Z=4

## Structure for specimen

- description: MgSiP2 / I-42d (122)
  category_description: MgSiP2 / I-42d (122)

## 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: cc3ff4b7-c2de-4117-a7e0-eea0ab543c1a
  filename: band_structure.png
  content_type: image/png
  size: 63859
  md5: dacbf17bd607c849bfd8eb74991416c9
- id: ad7c3b06-7e4c-4bd2-be49-513e196c0fc9
  filename: projected_dos.png
  content_type: image/png
  size: 43432
  md5: e6e3512b518e7e659dcbe94f40a1be3d
- id: fcbea8b6-0065-4f8e-ae2a-dfada42ce331
  filename: thermal_properties.png
  content_type: image/png
  size: 27671
  md5: d8d3d5a0dd9fa55797d926c543a90013
- id: c539a8a5-628c-46fc-aa09-24894a416ec2
  filename: total_dos.png
  content_type: image/png
  size: 25059
  md5: 5f0f7b001ae25f916e78ce09a5335203
- id: 25f6e500-4e4b-4d95-a886-b09c9f2c1133
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9660
  md5: 968f9a0b59b318f31e741ff9fca41fc9
- id: a4305f28-5a4f-42c4-bd69-8f47d26639b9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 860
  md5: b7c8926f9524cb5999833cf9d32ce3dd

## Thumbnail

fileset_id: cc3ff4b7-c2de-4117-a7e0-eea0ab543c1a
filename: band_structure.png