# Ab-initio phonon calculation for BaYSi4N7 / P6_3mc (186) / materials id 11670

https://mdr.nims.go.jp/datasets/3f754012-0f9f-404b-aff3-b4bb00ce7501

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/223a5a86-ae8b-43ba-b236-e92e58e051b7/download) ([Detail](https://mdr.nims.go.jp/filesets/223a5a86-ae8b-43ba-b236-e92e58e051b7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/fe464a1d-f947-4ae2-a60f-70b58285d882/download) ([Detail](https://mdr.nims.go.jp/filesets/fe464a1d-f947-4ae2-a60f-70b58285d882.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/64966c5e-5c50-44f3-b350-7236c14bb414/download) ([Detail](https://mdr.nims.go.jp/filesets/64966c5e-5c50-44f3-b350-7236c14bb414.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7854cc4f-e05e-41a5-94a6-7eac0b78bb10/download) ([Detail](https://mdr.nims.go.jp/filesets/7854cc4f-e05e-41a5-94a6-7eac0b78bb10.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a37f3e6-7fab-48a6-a2a1-841aa653cfdd/download) ([Detail](https://mdr.nims.go.jp/filesets/2a37f3e6-7fab-48a6-a2a1-841aa653cfdd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/992b10ad-b5d5-4e48-b041-ba323acb91a7/download) ([Detail](https://mdr.nims.go.jp/filesets/992b10ad-b5d5-4e48-b041-ba323acb91a7.md))

## Id

3f754012-0f9f-404b-aff3-b4bb00ce7501

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-11670

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:07:01.747667Z

## Updated at

2023-05-14T09:33:49.003621Z

## Published at

2023-05-14T15:08:02.269045Z

## 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 BaYSi4N7 / P6_3mc (186) / materials id 11670
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaYSi4N7 / 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: BaYSi4N7
  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-11670/
  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: BaYSi4N7
  description: BaYSi4N7
  identifier: mp-11670

## Chemical composition

- identifier: mp-11670
  description: BaYSi4N7, Z=2

## Structure for specimen

- description: BaYSi4N7 / P6_3mc (186)
  category_description: BaYSi4N7 / 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: 223a5a86-ae8b-43ba-b236-e92e58e051b7
  filename: band_structure.png
  content_type: image/png
  size: 81075
  md5: e3765ff63b62132e7b4b4566cefd4ec1
- id: fe464a1d-f947-4ae2-a60f-70b58285d882
  filename: projected_dos.png
  content_type: image/png
  size: 45566
  md5: 4557d318c5d0759a4c1e304da4dbe692
- id: 64966c5e-5c50-44f3-b350-7236c14bb414
  filename: thermal_properties.png
  content_type: image/png
  size: 30045
  md5: 0ba627b75aa0ef10b483d3d526204429
- id: 7854cc4f-e05e-41a5-94a6-7eac0b78bb10
  filename: total_dos.png
  content_type: image/png
  size: 29107
  md5: ca0bfd7ba56fce946d4614bc51e03402
- id: 2a37f3e6-7fab-48a6-a2a1-841aa653cfdd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 22920
  md5: d1d4a8834fcba134031c2df49bfe9ce7
- id: 992b10ad-b5d5-4e48-b041-ba323acb91a7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 996
  md5: dae5f7d4ee32e38b8ea21180c7a6f967

## Thumbnail

fileset_id: 223a5a86-ae8b-43ba-b236-e92e58e051b7
filename: band_structure.png