# Ab-initio phonon calculation for YWN3 / Pmc2_1 (26) / materials id 989407

https://mdr.nims.go.jp/datasets/dc7b125e-b29a-4b03-a419-bca41f01ecfa

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/8f542d00-17e8-4431-bbd2-732c733471d6/download) ([Detail](https://mdr.nims.go.jp/filesets/8f542d00-17e8-4431-bbd2-732c733471d6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/62f2ea3f-f48d-41c5-b345-35f16cc0ac55/download) ([Detail](https://mdr.nims.go.jp/filesets/62f2ea3f-f48d-41c5-b345-35f16cc0ac55.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ea43f93d-0b1d-49b8-a5ff-17c2f06211cd/download) ([Detail](https://mdr.nims.go.jp/filesets/ea43f93d-0b1d-49b8-a5ff-17c2f06211cd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/585ecc44-34eb-41df-8dbb-f004a88d8b33/download) ([Detail](https://mdr.nims.go.jp/filesets/585ecc44-34eb-41df-8dbb-f004a88d8b33.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aaa5d6a2-f9ac-4e9c-ad83-b01fb7bb76b7/download) ([Detail](https://mdr.nims.go.jp/filesets/aaa5d6a2-f9ac-4e9c-ad83-b01fb7bb76b7.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/268b66f9-8c12-49d2-adc5-5b35b8663a4a/download) ([Detail](https://mdr.nims.go.jp/filesets/268b66f9-8c12-49d2-adc5-5b35b8663a4a.md))

## Id

dc7b125e-b29a-4b03-a419-bca41f01ecfa

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-989407

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:10:48.835300Z

## Updated at

2023-05-14T10:02:42.328944Z

## Published at

2023-05-14T15:02:44.671133Z

## 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 YWN3 / Pmc2_1 (26) / materials id 989407
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for YWN3 / Pmc2_1 (26)
    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: YWN3
  schema: not_defined
- subject: Pmc2_1 (26)
  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-989407/
  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: YWN3
  description: YWN3
  identifier: mp-989407

## Chemical composition

- identifier: mp-989407
  description: YWN3, Z=2

## Structure for specimen

- description: YWN3 / Pmc2_1 (26)
  category_description: YWN3 / Pmc2_1 (26)

## 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: 8f542d00-17e8-4431-bbd2-732c733471d6
  filename: band_structure.png
  content_type: image/png
  size: 81988
  md5: 96472f8280df9801d82e5137bb0b451c
- id: 62f2ea3f-f48d-41c5-b345-35f16cc0ac55
  filename: projected_dos.png
  content_type: image/png
  size: 47947
  md5: 68444cede7d25ac3e60b8e7637d0502b
- id: ea43f93d-0b1d-49b8-a5ff-17c2f06211cd
  filename: thermal_properties.png
  content_type: image/png
  size: 28132
  md5: b049ba20a7bf89764d087a4b4e07cd03
- id: 585ecc44-34eb-41df-8dbb-f004a88d8b33
  filename: total_dos.png
  content_type: image/png
  size: 24741
  md5: 183ce85b92303d50ae39fd5022a6d93a
- id: aaa5d6a2-f9ac-4e9c-ad83-b01fb7bb76b7
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24004
  md5: 770f83f0e2493ef07e2c4ca43f072c69
- id: 268b66f9-8c12-49d2-adc5-5b35b8663a4a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 840
  md5: d74ac245860637aade9367ca8340b4cc

## Thumbnail

fileset_id: 8f542d00-17e8-4431-bbd2-732c733471d6
filename: band_structure.png