# Ab-initio phonon calculation for H3N / P2_13 (198) / materials id 779689

https://mdr.nims.go.jp/datasets/b2c59f96-15a3-4b6a-adc4-56d813fee573

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/731c2593-2650-4d64-b9fb-c9887dd9972f/download) ([Detail](https://mdr.nims.go.jp/filesets/731c2593-2650-4d64-b9fb-c9887dd9972f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/46521540-2837-4856-8f60-c6b488976fa3/download) ([Detail](https://mdr.nims.go.jp/filesets/46521540-2837-4856-8f60-c6b488976fa3.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ba2ac44a-78d3-490d-91ff-53d7ad8bec95/download) ([Detail](https://mdr.nims.go.jp/filesets/ba2ac44a-78d3-490d-91ff-53d7ad8bec95.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/36049182-cc95-4ceb-bbb1-b626fdd6bb56/download) ([Detail](https://mdr.nims.go.jp/filesets/36049182-cc95-4ceb-bbb1-b626fdd6bb56.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73e5865f-8ce8-4e0e-97e3-fcbe285c4b2e/download) ([Detail](https://mdr.nims.go.jp/filesets/73e5865f-8ce8-4e0e-97e3-fcbe285c4b2e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9aa8fe9d-6ce5-4fce-9211-c28d4b416ef8/download) ([Detail](https://mdr.nims.go.jp/filesets/9aa8fe9d-6ce5-4fce-9211-c28d4b416ef8.md))

## Id

b2c59f96-15a3-4b6a-adc4-56d813fee573

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-779689

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:48:18.882706Z

## Updated at

2023-05-14T10:03:19.470265Z

## Published at

2023-05-14T14:59:23.495985Z

## 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 H3N / P2_13 (198) / materials id 779689
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for H3N / P2_13 (198)
    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: H3N
  schema: not_defined
- subject: P2_13 (198)
  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-779689/
  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: H3N
  description: H3N
  identifier: mp-779689

## Chemical composition

- identifier: mp-779689
  description: H3N, Z=4

## Structure for specimen

- description: H3N / P2_13 (198)
  category_description: H3N / P2_13 (198)

## 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: 731c2593-2650-4d64-b9fb-c9887dd9972f
  filename: band_structure.png
  content_type: image/png
  size: 34842
  md5: 1b04b1d2facb1fa3981d26b205fe264e
- id: 46521540-2837-4856-8f60-c6b488976fa3
  filename: projected_dos.png
  content_type: image/png
  size: 27853
  md5: 7c400190307932c818156db6a012c9cf
- id: ba2ac44a-78d3-490d-91ff-53d7ad8bec95
  filename: thermal_properties.png
  content_type: image/png
  size: 30045
  md5: 2febc297d14b1a86fa28da3e5425e3b6
- id: 36049182-cc95-4ceb-bbb1-b626fdd6bb56
  filename: total_dos.png
  content_type: image/png
  size: 20943
  md5: a0f13631224fc58248004dc147cb9da1
- id: 73e5865f-8ce8-4e0e-97e3-fcbe285c4b2e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11052
  md5: 941c177844a10c02a5ca814ee84f1d6c
- id: 9aa8fe9d-6ce5-4fce-9211-c28d4b416ef8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 840
  md5: a45912c83e8fdde8a2b1ae13e91a1bfc

## Thumbnail

fileset_id: 731c2593-2650-4d64-b9fb-c9887dd9972f
filename: band_structure.png