# Ab-initio phonon calculation for Sr2VN3 / C2/c (15) / materials id 17012

https://mdr.nims.go.jp/datasets/6f01ab72-041b-4351-8a43-67d503b135a6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/2584a59a-230c-4bc6-ae3a-25dd1d770f90/download) ([Detail](https://mdr.nims.go.jp/filesets/2584a59a-230c-4bc6-ae3a-25dd1d770f90.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f54e3ec5-29f7-41e3-88fb-01c1a2a44221/download) ([Detail](https://mdr.nims.go.jp/filesets/f54e3ec5-29f7-41e3-88fb-01c1a2a44221.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8fab1cfb-6b62-41eb-b7ab-82c531625b13/download) ([Detail](https://mdr.nims.go.jp/filesets/8fab1cfb-6b62-41eb-b7ab-82c531625b13.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/42a28363-9336-406a-b5ae-c377d19f0831/download) ([Detail](https://mdr.nims.go.jp/filesets/42a28363-9336-406a-b5ae-c377d19f0831.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c58dd002-32bc-4cd3-be0e-b455fcb78482/download) ([Detail](https://mdr.nims.go.jp/filesets/c58dd002-32bc-4cd3-be0e-b455fcb78482.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fc699c2-e547-42a5-9f4b-16950f3e3ba9/download) ([Detail](https://mdr.nims.go.jp/filesets/9fc699c2-e547-42a5-9f4b-16950f3e3ba9.md))

## Id

6f01ab72-041b-4351-8a43-67d503b135a6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17012

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:24:14.854521Z

## Updated at

2023-05-14T09:34:11.243923Z

## Published at

2023-05-14T15:10:45.406634Z

## 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 Sr2VN3 / C2/c (15) / materials id 17012
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr2VN3 / C2/c (15)
    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: Sr2VN3
  schema: not_defined
- subject: C2/c (15)
  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-17012/
  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: Sr2VN3
  description: Sr2VN3
  identifier: mp-17012

## Chemical composition

- identifier: mp-17012
  description: Sr2VN3, Z=8

## Structure for specimen

- description: Sr2VN3 / C2/c (15)
  category_description: Sr2VN3 / C2/c (15)

## 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: 2584a59a-230c-4bc6-ae3a-25dd1d770f90
  filename: band_structure.png
  content_type: image/png
  size: 76647
  md5: d6632e3e347ccbb0defdb72bae613319
- id: f54e3ec5-29f7-41e3-88fb-01c1a2a44221
  filename: projected_dos.png
  content_type: image/png
  size: 45761
  md5: 9a24d61b6738aebff3bc824b8f89e6e6
- id: 8fab1cfb-6b62-41eb-b7ab-82c531625b13
  filename: thermal_properties.png
  content_type: image/png
  size: 26839
  md5: ead2e4b19038fd18edb7e3b8b7ce251e
- id: 42a28363-9336-406a-b5ae-c377d19f0831
  filename: total_dos.png
  content_type: image/png
  size: 25904
  md5: c41209ace5d087b04cfad6cdef7451a3
- id: c58dd002-32bc-4cd3-be0e-b455fcb78482
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36796
  md5: 9dcc88b16ab30f5a9b03f4da6f92a458
- id: 9fc699c2-e547-42a5-9f4b-16950f3e3ba9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: 837eb6f00ed06277d64c8b11fdcfe8b7

## Thumbnail

fileset_id: 2584a59a-230c-4bc6-ae3a-25dd1d770f90
filename: band_structure.png