# Ab-initio phonon calculation for RbAlO2 / Fd-3m (227) / materials id 14070

https://mdr.nims.go.jp/datasets/04daa5e8-bf39-4773-b0ea-b0b90d8dea0e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/df6789ab-6c94-40f8-94dc-2e419a925e98/download) ([Detail](https://mdr.nims.go.jp/filesets/df6789ab-6c94-40f8-94dc-2e419a925e98.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/91534c13-fb45-4c90-8b4b-5ad4e6ce6cc7/download) ([Detail](https://mdr.nims.go.jp/filesets/91534c13-fb45-4c90-8b4b-5ad4e6ce6cc7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fae536e1-bb9e-4288-aa9d-9daf36eafab3/download) ([Detail](https://mdr.nims.go.jp/filesets/fae536e1-bb9e-4288-aa9d-9daf36eafab3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/476bf277-d67a-4bab-a869-eb87b68660ab/download) ([Detail](https://mdr.nims.go.jp/filesets/476bf277-d67a-4bab-a869-eb87b68660ab.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a76e706c-7fbd-496b-acdd-d736970e4b39/download) ([Detail](https://mdr.nims.go.jp/filesets/a76e706c-7fbd-496b-acdd-d736970e4b39.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b12d3c-1db5-4d6f-93f0-27b75b5c0b50/download) ([Detail](https://mdr.nims.go.jp/filesets/22b12d3c-1db5-4d6f-93f0-27b75b5c0b50.md))

## Id

04daa5e8-bf39-4773-b0ea-b0b90d8dea0e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-14070

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:13:55.407552Z

## Updated at

2023-05-14T09:35:14.329428Z

## Published at

2023-05-14T15:08:58.906921Z

## 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 RbAlO2 / Fd-3m (227) / materials id 14070
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbAlO2 / Fd-3m (227)
    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: RbAlO2
  schema: not_defined
- subject: Fd-3m (227)
  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-14070/
  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: RbAlO2
  description: RbAlO2
  identifier: mp-14070

## Chemical composition

- identifier: mp-14070
  description: RbAlO2, Z=8

## Structure for specimen

- description: RbAlO2 / Fd-3m (227)
  category_description: RbAlO2 / Fd-3m (227)

## 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: df6789ab-6c94-40f8-94dc-2e419a925e98
  filename: band_structure.png
  content_type: image/png
  size: 40906
  md5: 1109698f0c5b049747ccb0a4405f831e
- id: 91534c13-fb45-4c90-8b4b-5ad4e6ce6cc7
  filename: projected_dos.png
  content_type: image/png
  size: 28445
  md5: 1afa38c23e8c33da8bd3ab8a4e4e7595
- id: fae536e1-bb9e-4288-aa9d-9daf36eafab3
  filename: thermal_properties.png
  content_type: image/png
  size: 27454
  md5: cdec0b81718d9cadded818bb8d255a67
- id: 476bf277-d67a-4bab-a869-eb87b68660ab
  filename: total_dos.png
  content_type: image/png
  size: 20479
  md5: 97fe78e5e1a1b33415595cc75c139c62
- id: a76e706c-7fbd-496b-acdd-d736970e4b39
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 1724
  md5: 2acb01464caf48a97c1d490caee27969
- id: 22b12d3c-1db5-4d6f-93f0-27b75b5c0b50
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 812
  md5: 07f6918a91678830b087e1e3ad29a9c0

## Thumbnail

fileset_id: df6789ab-6c94-40f8-94dc-2e419a925e98
filename: band_structure.png