# Ab-initio phonon calculation for MgSiN2 / I-42d (122) / materials id 15701

https://mdr.nims.go.jp/datasets/4b74c814-167a-494f-ae59-08cd7d08b5f0

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e5fc78e2-7521-451a-968c-28042f1b7461/download) ([Detail](https://mdr.nims.go.jp/filesets/e5fc78e2-7521-451a-968c-28042f1b7461.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d0ab60d5-dba3-4bb9-b43b-05cc247870bf/download) ([Detail](https://mdr.nims.go.jp/filesets/d0ab60d5-dba3-4bb9-b43b-05cc247870bf.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/00a488d0-a60d-4e74-ab55-35bc76606d67/download) ([Detail](https://mdr.nims.go.jp/filesets/00a488d0-a60d-4e74-ab55-35bc76606d67.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6c73fc03-8421-4678-b7e1-b8280bf31b56/download) ([Detail](https://mdr.nims.go.jp/filesets/6c73fc03-8421-4678-b7e1-b8280bf31b56.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b342b1db-826a-4514-8b90-0b97f149dda6/download) ([Detail](https://mdr.nims.go.jp/filesets/b342b1db-826a-4514-8b90-0b97f149dda6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d54d34e-8607-4f9b-a75d-baa13e5d101c/download) ([Detail](https://mdr.nims.go.jp/filesets/3d54d34e-8607-4f9b-a75d-baa13e5d101c.md))

## Id

4b74c814-167a-494f-ae59-08cd7d08b5f0

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-15701

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:20:19.142828Z

## Updated at

2023-05-14T09:40:51.770039Z

## Published at

2023-05-14T15:09:48.569030Z

## 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 MgSiN2 / I-42d (122) / materials id 15701
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgSiN2 / 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: MgSiN2
  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-15701/
  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: MgSiN2
  description: MgSiN2
  identifier: mp-15701

## Chemical composition

- identifier: mp-15701
  description: MgSiN2, Z=4

## Structure for specimen

- description: MgSiN2 / I-42d (122)
  category_description: MgSiN2 / 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: e5fc78e2-7521-451a-968c-28042f1b7461
  filename: band_structure.png
  content_type: image/png
  size: 68979
  md5: 6d07e1083a8405ccd9feba1ad0be9d45
- id: d0ab60d5-dba3-4bb9-b43b-05cc247870bf
  filename: projected_dos.png
  content_type: image/png
  size: 36855
  md5: 003b176d0cc49912e172f13e71516c3f
- id: 00a488d0-a60d-4e74-ab55-35bc76606d67
  filename: thermal_properties.png
  content_type: image/png
  size: 27420
  md5: 98cacbe40de0b5ab9442f065db5290a3
- id: 6c73fc03-8421-4678-b7e1-b8280bf31b56
  filename: total_dos.png
  content_type: image/png
  size: 23950
  md5: 5ee6795927c4aa76f7f87c7d24563d9d
- id: b342b1db-826a-4514-8b90-0b97f149dda6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10300
  md5: 50822810ea1b33c6b747e9d7129cbc22
- id: 3d54d34e-8607-4f9b-a75d-baa13e5d101c
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 856
  md5: d5494554efd88ef55dda85b9b49ee351

## Thumbnail

fileset_id: e5fc78e2-7521-451a-968c-28042f1b7461
filename: band_structure.png