# Ab-initio phonon calculation for RbAg2(AsSe2)3 / P2_1/c (14) / materials id 570593

https://mdr.nims.go.jp/datasets/bedd9b4e-7104-4a1c-bf29-2c2d823362b9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7ef0cc71-6411-430d-81a7-7280dbe828bd/download) ([Detail](https://mdr.nims.go.jp/filesets/7ef0cc71-6411-430d-81a7-7280dbe828bd.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5ba9e393-d7d6-44ed-af69-b14581f6f3d9/download) ([Detail](https://mdr.nims.go.jp/filesets/5ba9e393-d7d6-44ed-af69-b14581f6f3d9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/181735cd-3afc-4c02-bf61-f650df878a86/download) ([Detail](https://mdr.nims.go.jp/filesets/181735cd-3afc-4c02-bf61-f650df878a86.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/65923401-a5e4-4f15-96eb-79e80151fa1f/download) ([Detail](https://mdr.nims.go.jp/filesets/65923401-a5e4-4f15-96eb-79e80151fa1f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/939d6a58-d2c7-4e05-b930-7c5915480f8d/download) ([Detail](https://mdr.nims.go.jp/filesets/939d6a58-d2c7-4e05-b930-7c5915480f8d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa9f1e24-5eb7-4d73-82e9-a92bf4f9526d/download) ([Detail](https://mdr.nims.go.jp/filesets/aa9f1e24-5eb7-4d73-82e9-a92bf4f9526d.md))

## Id

bedd9b4e-7104-4a1c-bf29-2c2d823362b9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-570593

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:34:34.365736Z

## Updated at

2023-05-14T09:55:24.621508Z

## Published at

2023-05-14T15:12:44.877162Z

## 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 RbAg2(AsSe2)3 / P2_1/c (14) / materials
    id 570593
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbAg2(AsSe2)3 / P2_1/c (14)
    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: RbAg2(AsSe2)3
  schema: not_defined
- subject: P2_1/c (14)
  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-570593/
  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: RbAg2(AsSe2)3
  description: RbAg2(AsSe2)3
  identifier: mp-570593

## Chemical composition

- identifier: mp-570593
  description: RbAg2(AsSe2)3, Z=4

## Structure for specimen

- description: RbAg2(AsSe2)3 / P2_1/c (14)
  category_description: RbAg2(AsSe2)3 / P2_1/c (14)

## 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: 7ef0cc71-6411-430d-81a7-7280dbe828bd
  filename: band_structure.png
  content_type: image/png
  size: 65576
  md5: a91bd64acf9bcfa87e5e4f85eab30b8c
- id: 5ba9e393-d7d6-44ed-af69-b14581f6f3d9
  filename: projected_dos.png
  content_type: image/png
  size: 64337
  md5: f59d708a8fcae233fb7442cf9f65f6d3
- id: 181735cd-3afc-4c02-bf61-f650df878a86
  filename: thermal_properties.png
  content_type: image/png
  size: 26346
  md5: 90fd3a1a026333e3d5ea1b48cb810fff
- id: 65923401-a5e4-4f15-96eb-79e80151fa1f
  filename: total_dos.png
  content_type: image/png
  size: 30776
  md5: 6693aff699dc4025a054284f4f9311e3
- id: 939d6a58-d2c7-4e05-b930-7c5915480f8d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 63324
  md5: d90655469dc2909efc876aacc752b414
- id: aa9f1e24-5eb7-4d73-82e9-a92bf4f9526d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1284
  md5: e87cf541f38b08a50dd1be743a60f85c

## Thumbnail

fileset_id: 7ef0cc71-6411-430d-81a7-7280dbe828bd
filename: band_structure.png