# Ab-initio phonon calculation for MgPSe3 / R-3 (148) / materials id 30943

https://mdr.nims.go.jp/datasets/c9b5858e-aa74-403c-b044-978d679dc1ad

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/1e94d48a-c69f-4d57-a971-a5ae6edb85b0/download) ([Detail](https://mdr.nims.go.jp/filesets/1e94d48a-c69f-4d57-a971-a5ae6edb85b0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c75d49f4-a594-41a4-8340-339e93f1f48e/download) ([Detail](https://mdr.nims.go.jp/filesets/c75d49f4-a594-41a4-8340-339e93f1f48e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3bc21599-ecbb-4b1d-bbb1-eff03352bfe4/download) ([Detail](https://mdr.nims.go.jp/filesets/3bc21599-ecbb-4b1d-bbb1-eff03352bfe4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e579930e-7282-4e00-8251-5d62b497d2c0/download) ([Detail](https://mdr.nims.go.jp/filesets/e579930e-7282-4e00-8251-5d62b497d2c0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4527868-ecd1-4e9b-a502-ca0383f61d02/download) ([Detail](https://mdr.nims.go.jp/filesets/b4527868-ecd1-4e9b-a502-ca0383f61d02.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fac1263f-78dd-4a19-8a23-921ae229674b/download) ([Detail](https://mdr.nims.go.jp/filesets/fac1263f-78dd-4a19-8a23-921ae229674b.md))

## Id

c9b5858e-aa74-403c-b044-978d679dc1ad

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-30943

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:15:38.676293Z

## Updated at

2023-05-14T09:46:04.336266Z

## Published at

2023-05-14T14:37:25.542629Z

## 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 MgPSe3 / R-3 (148) / materials id 30943
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for MgPSe3 / R-3 (148)
    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: MgPSe3
  schema: not_defined
- subject: R-3 (148)
  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-30943/
  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: MgPSe3
  description: MgPSe3
  identifier: mp-30943

## Chemical composition

- identifier: mp-30943
  description: MgPSe3, Z=6

## Structure for specimen

- description: MgPSe3 / R-3 (148)
  category_description: MgPSe3 / R-3 (148)

## 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: 1e94d48a-c69f-4d57-a971-a5ae6edb85b0
  filename: band_structure.png
  content_type: image/png
  size: 46994
  md5: 918aa7cd60d2893438a50aa14808d222
- id: c75d49f4-a594-41a4-8340-339e93f1f48e
  filename: projected_dos.png
  content_type: image/png
  size: 36308
  md5: f2c207e7b810f09429b298cec4ba3707
- id: 3bc21599-ecbb-4b1d-bbb1-eff03352bfe4
  filename: thermal_properties.png
  content_type: image/png
  size: 26936
  md5: 7f78b42347d8a5c076b277ce3a9d8442
- id: e579930e-7282-4e00-8251-5d62b497d2c0
  filename: total_dos.png
  content_type: image/png
  size: 26194
  md5: 7e59f1d0192dd357a860092a57b66685
- id: b4527868-ecd1-4e9b-a502-ca0383f61d02
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16760
  md5: d262ebd18021384cec9a87280883d8ef
- id: fac1263f-78dd-4a19-8a23-921ae229674b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1044
  md5: 2f07e36eab94d59297abde416809709f

## Thumbnail

fileset_id: 1e94d48a-c69f-4d57-a971-a5ae6edb85b0
filename: band_structure.png