# Ab-initio phonon calculation for RbAsO2 / Pbcm (57) / materials id 30299

https://mdr.nims.go.jp/datasets/bb0b5bbf-500a-42fa-9d83-ca34b83e4f32

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b6348524-8af5-4ee0-9608-a5abaa1a3659/download) ([Detail](https://mdr.nims.go.jp/filesets/b6348524-8af5-4ee0-9608-a5abaa1a3659.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/3c6e4f04-6341-467a-ad39-fe9d0336abfa/download) ([Detail](https://mdr.nims.go.jp/filesets/3c6e4f04-6341-467a-ad39-fe9d0336abfa.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7541d36e-5f8c-4a73-bd0e-d58d27a5cdad/download) ([Detail](https://mdr.nims.go.jp/filesets/7541d36e-5f8c-4a73-bd0e-d58d27a5cdad.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c846e493-9592-4089-83c5-5776c7771a6b/download) ([Detail](https://mdr.nims.go.jp/filesets/c846e493-9592-4089-83c5-5776c7771a6b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/119dfa24-34f3-45d9-98a2-279ec16c30df/download) ([Detail](https://mdr.nims.go.jp/filesets/119dfa24-34f3-45d9-98a2-279ec16c30df.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5c894b5-4062-424f-ae2a-ce9d41f46adb/download) ([Detail](https://mdr.nims.go.jp/filesets/a5c894b5-4062-424f-ae2a-ce9d41f46adb.md))

## Id

bb0b5bbf-500a-42fa-9d83-ca34b83e4f32

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-30299

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:14:22.515829Z

## Updated at

2023-05-14T09:44:08.149684Z

## Published at

2023-05-14T14:37:14.255127Z

## 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 RbAsO2 / Pbcm (57) / materials id 30299
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbAsO2 / Pbcm (57)
    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: RbAsO2
  schema: not_defined
- subject: Pbcm (57)
  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-30299/
  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: RbAsO2
  description: RbAsO2
  identifier: mp-30299

## Chemical composition

- identifier: mp-30299
  description: RbAsO2, Z=4

## Structure for specimen

- description: RbAsO2 / Pbcm (57)
  category_description: RbAsO2 / Pbcm (57)

## 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: b6348524-8af5-4ee0-9608-a5abaa1a3659
  filename: band_structure.png
  content_type: image/png
  size: 61987
  md5: 4f615d8ce3e9b827ac34ee63764423fa
- id: 3c6e4f04-6341-467a-ad39-fe9d0336abfa
  filename: projected_dos.png
  content_type: image/png
  size: 36964
  md5: 79ebf26295187a109905718e0dacd586
- id: 7541d36e-5f8c-4a73-bd0e-d58d27a5cdad
  filename: thermal_properties.png
  content_type: image/png
  size: 25585
  md5: c0180b27106048a90d4793cff7026115
- id: c846e493-9592-4089-83c5-5776c7771a6b
  filename: total_dos.png
  content_type: image/png
  size: 23953
  md5: 914cafec1da9817d03a37ff8d1020866
- id: 119dfa24-34f3-45d9-98a2-279ec16c30df
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18732
  md5: abc87c7caafb377a1bb466f3895bb008
- id: a5c894b5-4062-424f-ae2a-ce9d41f46adb
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 904
  md5: 7f61efa6e302efec32339410eb511cdd

## Thumbnail

fileset_id: b6348524-8af5-4ee0-9608-a5abaa1a3659
filename: band_structure.png