# Ab-initio phonon calculation for Rb2Be2O3 / Pnma (62) / materials id 755752

https://mdr.nims.go.jp/datasets/6d1eeea8-c534-416e-8d63-f35c0735ce20

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ec7cd81b-1ac1-4b91-81ca-65d8e7041c31/download) ([Detail](https://mdr.nims.go.jp/filesets/ec7cd81b-1ac1-4b91-81ca-65d8e7041c31.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dbc9f1e1-e4ea-4643-8ab0-03842bc99b65/download) ([Detail](https://mdr.nims.go.jp/filesets/dbc9f1e1-e4ea-4643-8ab0-03842bc99b65.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ea409f7c-876c-4650-9d75-b403d523a1c6/download) ([Detail](https://mdr.nims.go.jp/filesets/ea409f7c-876c-4650-9d75-b403d523a1c6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c72128b1-6680-466e-a03e-60cd642347bd/download) ([Detail](https://mdr.nims.go.jp/filesets/c72128b1-6680-466e-a03e-60cd642347bd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd27fcab-fad3-4959-8173-a8deecce62c9/download) ([Detail](https://mdr.nims.go.jp/filesets/fd27fcab-fad3-4959-8173-a8deecce62c9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78f4a06a-958b-442d-87c0-fa0722d0d6d5/download) ([Detail](https://mdr.nims.go.jp/filesets/78f4a06a-958b-442d-87c0-fa0722d0d6d5.md))

## Id

6d1eeea8-c534-416e-8d63-f35c0735ce20

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-755752

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:26:44.386216Z

## Updated at

2023-05-14T09:50:56.408175Z

## Published at

2023-05-14T14:57:47.481418Z

## 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 Rb2Be2O3 / Pnma (62) / materials id 755752
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Rb2Be2O3 / Pnma (62)
    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: Rb2Be2O3
  schema: not_defined
- subject: Pnma (62)
  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-755752/
  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: Rb2Be2O3
  description: Rb2Be2O3
  identifier: mp-755752

## Chemical composition

- identifier: mp-755752
  description: Rb2Be2O3, Z=4

## Structure for specimen

- description: Rb2Be2O3 / Pnma (62)
  category_description: Rb2Be2O3 / Pnma (62)

## 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: 79443
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- id: dbc9f1e1-e4ea-4643-8ab0-03842bc99b65
  filename: projected_dos.png
  content_type: image/png
  size: 47867
  md5: 5bcee4e177e6c3b29ae8b3b3860d7a19
- id: ea409f7c-876c-4650-9d75-b403d523a1c6
  filename: thermal_properties.png
  content_type: image/png
  size: 27088
  md5: e183293f303975b65ac992cb26107fcf
- id: c72128b1-6680-466e-a03e-60cd642347bd
  filename: total_dos.png
  content_type: image/png
  size: 23679
  md5: 50f7c5ff1154c39e61d685b995b529c3
- id: fd27fcab-fad3-4959-8173-a8deecce62c9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 27988
  md5: 229bd8f7cb29a32f0e246b537e8b5328
- id: 78f4a06a-958b-442d-87c0-fa0722d0d6d5
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 992
  md5: 03df8ebf55356668f3a3e2cc6465ad8f

## Thumbnail

fileset_id: ec7cd81b-1ac1-4b91-81ca-65d8e7041c31
filename: band_structure.png