# Ab-initio phonon calculation for Sr(MgAs)2 / P-3m1 (164) / materials id 867194

https://mdr.nims.go.jp/datasets/2eda5800-d1c1-4aba-a7ed-14d9a5dbe310

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/56db9220-ed0b-4ecd-a02a-30835f5c5811/download) ([Detail](https://mdr.nims.go.jp/filesets/56db9220-ed0b-4ecd-a02a-30835f5c5811.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/60bbc3d2-4132-4421-974e-6f8e4cf5c475/download) ([Detail](https://mdr.nims.go.jp/filesets/60bbc3d2-4132-4421-974e-6f8e4cf5c475.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/56664bb2-bb4e-4d2a-83e9-5b67b0116e71/download) ([Detail](https://mdr.nims.go.jp/filesets/56664bb2-bb4e-4d2a-83e9-5b67b0116e71.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1a4e96f9-c977-476a-9be5-46aeb75ef533/download) ([Detail](https://mdr.nims.go.jp/filesets/1a4e96f9-c977-476a-9be5-46aeb75ef533.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b121943-7e99-4aa2-8a1a-607f41f83214/download) ([Detail](https://mdr.nims.go.jp/filesets/6b121943-7e99-4aa2-8a1a-607f41f83214.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2efc2142-f982-42f9-85d2-ab14f69cef87/download) ([Detail](https://mdr.nims.go.jp/filesets/2efc2142-f982-42f9-85d2-ab14f69cef87.md))

## Id

2eda5800-d1c1-4aba-a7ed-14d9a5dbe310

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-867194

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:58:03.458529Z

## Updated at

2023-05-14T09:46:01.171680Z

## Published at

2023-05-14T15:00:32.456794Z

## 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 Sr(MgAs)2 / P-3m1 (164) / materials id 867194
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr(MgAs)2 / 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: Sr(MgAs)2
  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-867194/
  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: Sr(MgAs)2
  description: Sr(MgAs)2
  identifier: mp-867194

## Chemical composition

- identifier: mp-867194
  description: Sr(MgAs)2, Z=1

## Structure for specimen

- description: Sr(MgAs)2 / P-3m1 (164)
  category_description: Sr(MgAs)2 / 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: 56db9220-ed0b-4ecd-a02a-30835f5c5811
  filename: band_structure.png
  content_type: image/png
  size: 56348
  md5: 2257122c1b400da61e456cfc99ad5827
- id: 60bbc3d2-4132-4421-974e-6f8e4cf5c475
  filename: projected_dos.png
  content_type: image/png
  size: 35262
  md5: 400254ce47b8636e42800afd1d8f624f
- id: 56664bb2-bb4e-4d2a-83e9-5b67b0116e71
  filename: thermal_properties.png
  content_type: image/png
  size: 26861
  md5: 85e57b18d46aa93ed376bc33c71ac58d
- id: 1a4e96f9-c977-476a-9be5-46aeb75ef533
  filename: total_dos.png
  content_type: image/png
  size: 23364
  md5: 588dba265f7b2b8cbf71a575162901c9
- id: 6b121943-7e99-4aa2-8a1a-607f41f83214
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6268
  md5: 6d2f05d62206049722a750b4dc386b1d
- id: 2efc2142-f982-42f9-85d2-ab14f69cef87
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 788
  md5: 6cd022520b688a4851b4e0bf6cfda3c7

## Thumbnail

fileset_id: 56db9220-ed0b-4ecd-a02a-30835f5c5811
filename: band_structure.png