# Ab-initio phonon calculation for Y2SO2 / P-3m1 (164) / materials id 12894

https://mdr.nims.go.jp/datasets/1a5962a4-ade8-409c-b5c5-955eb790f67d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/cfe6c522-79c6-40bd-b953-34376f8aa10b/download) ([Detail](https://mdr.nims.go.jp/filesets/cfe6c522-79c6-40bd-b953-34376f8aa10b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dfd58354-8ec1-4fc0-9659-1512ef31029c/download) ([Detail](https://mdr.nims.go.jp/filesets/dfd58354-8ec1-4fc0-9659-1512ef31029c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a3f442a9-011f-4e51-b399-2204dfeb740b/download) ([Detail](https://mdr.nims.go.jp/filesets/a3f442a9-011f-4e51-b399-2204dfeb740b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9f260183-7f27-4186-b462-0af96f6d7c46/download) ([Detail](https://mdr.nims.go.jp/filesets/9f260183-7f27-4186-b462-0af96f6d7c46.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3fd5dee-ed83-4d7f-b5f9-c0877e7232c6/download) ([Detail](https://mdr.nims.go.jp/filesets/e3fd5dee-ed83-4d7f-b5f9-c0877e7232c6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/616852e7-56a3-4b9d-8b81-07e25005109f/download) ([Detail](https://mdr.nims.go.jp/filesets/616852e7-56a3-4b9d-8b81-07e25005109f.md))

## Id

1a5962a4-ade8-409c-b5c5-955eb790f67d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-12894

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:10:20.366241Z

## Updated at

2023-05-14T09:41:07.919480Z

## Published at

2023-05-14T15:08:31.811181Z

## 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 Y2SO2 / P-3m1 (164) / materials id 12894
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Y2SO2 / P-3m1 (164)
    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: Y2SO2
  schema: not_defined
- subject: P-3m1 (164)
  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-12894/
  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: Y2SO2
  description: Y2SO2
  identifier: mp-12894

## Chemical composition

- identifier: mp-12894
  description: Y2SO2, Z=1

## Structure for specimen

- description: Y2SO2 / P-3m1 (164)
  category_description: Y2SO2 / P-3m1 (164)

## 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: cfe6c522-79c6-40bd-b953-34376f8aa10b
  filename: band_structure.png
  content_type: image/png
  size: 64024
  md5: 405f234b03f1115780d6a48c3ddda689
- id: dfd58354-8ec1-4fc0-9659-1512ef31029c
  filename: projected_dos.png
  content_type: image/png
  size: 39892
  md5: b904dd3230597b50a25aa6c86c45ab08
- id: a3f442a9-011f-4e51-b399-2204dfeb740b
  filename: thermal_properties.png
  content_type: image/png
  size: 26014
  md5: a44244d2c4ac8cf63914f402ddaa11a8
- id: 9f260183-7f27-4186-b462-0af96f6d7c46
  filename: total_dos.png
  content_type: image/png
  size: 23714
  md5: bfad7c9f59cd116c1f7c6a7a8f640766
- id: e3fd5dee-ed83-4d7f-b5f9-c0877e7232c6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6484
  md5: 18c70c307e3bef7d5c0a1c7cf415b2fe
- id: 616852e7-56a3-4b9d-8b81-07e25005109f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 796
  md5: ca81113e7fc40c09ec64fcf38c741a40

## Thumbnail

fileset_id: cfe6c522-79c6-40bd-b953-34376f8aa10b
filename: band_structure.png