# Ab-initio phonon calculation for RbNdO2 / R-3m (166) / materials id 7973

https://mdr.nims.go.jp/datasets/6487e903-03e5-4fce-b97f-ab5a2c47bdf3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/245e022d-17ab-487f-95a5-6a31f21c155c/download) ([Detail](https://mdr.nims.go.jp/filesets/245e022d-17ab-487f-95a5-6a31f21c155c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/86b5848c-fca0-4275-8ca0-d9103d245627/download) ([Detail](https://mdr.nims.go.jp/filesets/86b5848c-fca0-4275-8ca0-d9103d245627.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fbe4abe0-bec7-4976-a662-df942fe2c61d/download) ([Detail](https://mdr.nims.go.jp/filesets/fbe4abe0-bec7-4976-a662-df942fe2c61d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d11750e6-d9a0-43b8-87a0-fb28472e5d4e/download) ([Detail](https://mdr.nims.go.jp/filesets/d11750e6-d9a0-43b8-87a0-fb28472e5d4e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17dfd2c9-75ef-4661-ae1a-8c0c392de910/download) ([Detail](https://mdr.nims.go.jp/filesets/17dfd2c9-75ef-4661-ae1a-8c0c392de910.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7cca7127-ae57-4762-9d8f-59767ee2fc5e/download) ([Detail](https://mdr.nims.go.jp/filesets/7cca7127-ae57-4762-9d8f-59767ee2fc5e.md))

## Id

6487e903-03e5-4fce-b97f-ab5a2c47bdf3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7973

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:50:22.954870Z

## Updated at

2023-05-14T10:03:34.135107Z

## Published at

2023-05-14T14:59:39.146535Z

## 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 RbNdO2 / R-3m (166) / materials id 7973
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbNdO2 / R-3m (166)
    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: RbNdO2
  schema: not_defined
- subject: R-3m (166)
  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-7973/
  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: RbNdO2
  description: RbNdO2
  identifier: mp-7973

## Chemical composition

- identifier: mp-7973
  description: RbNdO2, Z=3

## Structure for specimen

- description: RbNdO2 / R-3m (166)
  category_description: RbNdO2 / R-3m (166)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 53110
  md5: 87c4535dc4a7746a62e7e0ca79bc9996
- id: 86b5848c-fca0-4275-8ca0-d9103d245627
  filename: projected_dos.png
  content_type: image/png
  size: 34253
  md5: f4076f49f0e9bf06b1dd2bfb678ae4aa
- id: fbe4abe0-bec7-4976-a662-df942fe2c61d
  filename: thermal_properties.png
  content_type: image/png
  size: 25564
  md5: 5dd0c8ca43bb795b9ac38d710c218b91
- id: d11750e6-d9a0-43b8-87a0-fb28472e5d4e
  filename: total_dos.png
  content_type: image/png
  size: 23793
  md5: a9fd071e486ca4b26ee76529b8b9bda4
- id: 17dfd2c9-75ef-4661-ae1a-8c0c392de910
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6564
  md5: 705f75a365b02b1c3c45333494fd3d86
- id: 7cca7127-ae57-4762-9d8f-59767ee2fc5e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 816
  md5: 950b7fc68aca296bbed586245f1612bf

## Thumbnail

fileset_id: 245e022d-17ab-487f-95a5-6a31f21c155c
filename: band_structure.png