# Ab-initio phonon calculation for ErAgSe2 / P2_12_12_1 (19) / materials id 4044

https://mdr.nims.go.jp/datasets/21362de3-0776-4d85-ae39-a6789da36e43

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/076c80a3-84dc-4b92-af06-3333b37ee101/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/02368031-a311-4b99-b093-66b444614c33/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/719f8cee-2491-488a-b4c6-180da25cca96/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/168f1b3c-a0f2-491a-b224-b0abac62f154/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e946a0fc-56d7-4c91-b883-044a07dc4f04/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/498553b2-b1ec-4547-8626-b1f1fd9d3abc/download)

## Id

21362de3-0776-4d85-ae39-a6789da36e43

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-4044

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:26:54.495418Z

## Updated at

2023-05-14T09:49:37.268381Z

## Published at

2023-05-14T14:38:48.747440Z

## 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 ErAgSe2 / P2_12_12_1 (19) / materials id
    4044
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ErAgSe2 / P2_12_12_1 (19)
    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: ErAgSe2
  schema: not_defined
- subject: P2_12_12_1 (19)
  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-4044/
  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: ErAgSe2
  description: ErAgSe2
  identifier: mp-4044

## Chemical composition

- identifier: mp-4044
  description: ErAgSe2, Z=4

## Structure for specimen

- description: ErAgSe2 / P2_12_12_1 (19)
  category_description: ErAgSe2 / P2_12_12_1 (19)

## 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: 076c80a3-84dc-4b92-af06-3333b37ee101
  filename: band_structure.png
  content_type: image/png
  size: 96910
  md5: 68ffdf52cd019d83ef2be80be04a512f
- id: '02368031-a311-4b99-b093-66b444614c33'
  filename: projected_dos.png
  content_type: image/png
  size: 53196
  md5: 85c88c9d1b1185b3665419d927896533
- id: 719f8cee-2491-488a-b4c6-180da25cca96
  filename: thermal_properties.png
  content_type: image/png
  size: 26365
  md5: e69c5a714581c4381713a04ca2ae70ff
- id: 168f1b3c-a0f2-491a-b224-b0abac62f154
  filename: total_dos.png
  content_type: image/png
  size: 27897
  md5: 361b98fc82cb86e1bea640e4a02fa460
- id: e946a0fc-56d7-4c91-b883-044a07dc4f04
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29768
  md5: a3d33057be585b325a37a0f82b369930
- id: 498553b2-b1ec-4547-8626-b1f1fd9d3abc
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 972
  md5: 1ddfe5673ecf2841490b8f61adb103e3

## Thumbnail

fileset_id: 076c80a3-84dc-4b92-af06-3333b37ee101
filename: band_structure.png