# Ab-initio phonon calculation for Sr2MgH6 / P-3m1 (164) / materials id 644225

https://mdr.nims.go.jp/datasets/8697e64a-8882-4148-aed9-6122cd5f3d5b

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/dd3cbc2e-c48a-46c7-8fb0-29f6479552c6/download) ([Detail](https://mdr.nims.go.jp/filesets/dd3cbc2e-c48a-46c7-8fb0-29f6479552c6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f9b3dc3b-6e21-4b4d-9738-353c0d88d885/download) ([Detail](https://mdr.nims.go.jp/filesets/f9b3dc3b-6e21-4b4d-9738-353c0d88d885.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/81dc1d19-024a-441b-8a63-2426d81ec93f/download) ([Detail](https://mdr.nims.go.jp/filesets/81dc1d19-024a-441b-8a63-2426d81ec93f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6aded70c-8e12-4997-97d3-bb2ac867f525/download) ([Detail](https://mdr.nims.go.jp/filesets/6aded70c-8e12-4997-97d3-bb2ac867f525.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/582725f7-1398-4877-b90b-95d4f95c9ec8/download) ([Detail](https://mdr.nims.go.jp/filesets/582725f7-1398-4877-b90b-95d4f95c9ec8.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6c07502-7ee9-4874-8f6e-3999642e9a67/download) ([Detail](https://mdr.nims.go.jp/filesets/e6c07502-7ee9-4874-8f6e-3999642e9a67.md))

## Id

8697e64a-8882-4148-aed9-6122cd5f3d5b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-644225

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:17.846705Z

## Updated at

2023-05-14T09:59:51.153817Z

## Published at

2023-05-14T14:48:25.983120Z

## 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 Sr2MgH6 / P-3m1 (164) / materials id 644225
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr2MgH6 / P-3m1 (164)
    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: Sr2MgH6
  schema: not_defined
- subject: P-3m1 (164)
  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-644225/
  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: Sr2MgH6
  description: Sr2MgH6
  identifier: mp-644225

## Chemical composition

- identifier: mp-644225
  description: Sr2MgH6, Z=1

## Structure for specimen

- description: Sr2MgH6 / P-3m1 (164)
  category_description: Sr2MgH6 / P-3m1 (164)

## 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: dd3cbc2e-c48a-46c7-8fb0-29f6479552c6
  filename: band_structure.png
  content_type: image/png
  size: 62687
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- id: f9b3dc3b-6e21-4b4d-9738-353c0d88d885
  filename: projected_dos.png
  content_type: image/png
  size: 36185
  md5: fe50de62d130d23b8302df7279ad9408
- id: 81dc1d19-024a-441b-8a63-2426d81ec93f
  filename: thermal_properties.png
  content_type: image/png
  size: 28273
  md5: '0195abcb33adc76124b4db7938a5d095'
- id: 6aded70c-8e12-4997-97d3-bb2ac867f525
  filename: total_dos.png
  content_type: image/png
  size: 25504
  md5: b5998519af4d45ae256d0c74792daf83
- id: 582725f7-1398-4877-b90b-95d4f95c9ec8
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9068
  md5: 260b8cd8870cfc365a920ef9c13699c7
- id: e6c07502-7ee9-4874-8f6e-3999642e9a67
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 824
  md5: 93888d9b551bdb0fd3e5fa897f411141

## Thumbnail

fileset_id: dd3cbc2e-c48a-46c7-8fb0-29f6479552c6
filename: band_structure.png