# Ab-initio phonon calculation for RbMgH3 / P6_3/mmc (194) / materials id 23738

https://mdr.nims.go.jp/datasets/6de07ca9-a8c6-4c09-a310-d97d36991db5

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/af6211bc-a5da-46a5-baa7-0c428db4f230/download) ([Detail](https://mdr.nims.go.jp/filesets/af6211bc-a5da-46a5-baa7-0c428db4f230.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d9ee3957-41ce-41bf-bf0e-e3c2850d292f/download) ([Detail](https://mdr.nims.go.jp/filesets/d9ee3957-41ce-41bf-bf0e-e3c2850d292f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4eea9f40-95a4-4de0-ab45-b8f0182a1f57/download) ([Detail](https://mdr.nims.go.jp/filesets/4eea9f40-95a4-4de0-ab45-b8f0182a1f57.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3f25f0e2-70d3-4760-ba9e-7919d5f5a1f2/download) ([Detail](https://mdr.nims.go.jp/filesets/3f25f0e2-70d3-4760-ba9e-7919d5f5a1f2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed99d689-2d59-414e-9dfd-3330b00feb74/download) ([Detail](https://mdr.nims.go.jp/filesets/ed99d689-2d59-414e-9dfd-3330b00feb74.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55dd9a06-ae6f-488b-a79e-92666278b810/download) ([Detail](https://mdr.nims.go.jp/filesets/55dd9a06-ae6f-488b-a79e-92666278b810.md))

## Id

6de07ca9-a8c6-4c09-a310-d97d36991db5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23738

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:46:02.251431Z

## Updated at

2023-05-14T09:43:44.905955Z

## Published at

2023-05-14T14:36:19.766617Z

## 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 RbMgH3 / P6_3/mmc (194) / materials id 23738
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RbMgH3 / P6_3/mmc (194)
    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: RbMgH3
  schema: not_defined
- subject: P6_3/mmc (194)
  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-23738/
  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: RbMgH3
  description: RbMgH3
  identifier: mp-23738

## Chemical composition

- identifier: mp-23738
  description: RbMgH3, Z=6

## Structure for specimen

- description: RbMgH3 / P6_3/mmc (194)
  category_description: RbMgH3 / P6_3/mmc (194)

## 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: af6211bc-a5da-46a5-baa7-0c428db4f230
  filename: band_structure.png
  content_type: image/png
  size: 77056
  md5: 47c71191e6882cfd92a58bfdfa3a44d7
- id: d9ee3957-41ce-41bf-bf0e-e3c2850d292f
  filename: projected_dos.png
  content_type: image/png
  size: 32882
  md5: 78bf090e0972aa29144783f2e8d436de
- id: 4eea9f40-95a4-4de0-ab45-b8f0182a1f57
  filename: thermal_properties.png
  content_type: image/png
  size: 28357
  md5: bbaa04ea512b0100090059fd0d1052e8
- id: 3f25f0e2-70d3-4760-ba9e-7919d5f5a1f2
  filename: total_dos.png
  content_type: image/png
  size: 23417
  md5: dff2d68b9db9bbc4d94eec97f0cbc480
- id: ed99d689-2d59-414e-9dfd-3330b00feb74
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16116
  md5: 7056b8c9ce8a59dbd2168a637b9389de
- id: 55dd9a06-ae6f-488b-a79e-92666278b810
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 960
  md5: ebffe7e93fba182385d51e2128c58238

## Thumbnail

fileset_id: af6211bc-a5da-46a5-baa7-0c428db4f230
filename: band_structure.png