# Ab-initio phonon calculation for GeAsSe / Pnna (52) / materials id 29249

https://mdr.nims.go.jp/datasets/0dc41074-af69-4c85-a57b-e359d970897d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f513e972-30fd-48af-aad8-a1e020fc6b6b/download) ([Detail](https://mdr.nims.go.jp/filesets/f513e972-30fd-48af-aad8-a1e020fc6b6b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0273c25c-7dfb-4c3b-950c-393ecd5bb7ad/download) ([Detail](https://mdr.nims.go.jp/filesets/0273c25c-7dfb-4c3b-950c-393ecd5bb7ad.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5e358014-f58a-41de-879d-7d8b770f47cf/download) ([Detail](https://mdr.nims.go.jp/filesets/5e358014-f58a-41de-879d-7d8b770f47cf.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1d80ca54-d615-47c3-895b-13300c4c9d27/download) ([Detail](https://mdr.nims.go.jp/filesets/1d80ca54-d615-47c3-895b-13300c4c9d27.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2b8c6fc-69d8-4041-8b5d-063bcff18bf3/download) ([Detail](https://mdr.nims.go.jp/filesets/f2b8c6fc-69d8-4041-8b5d-063bcff18bf3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74689ec5-51d1-40b0-9470-12e020c9e433/download) ([Detail](https://mdr.nims.go.jp/filesets/74689ec5-51d1-40b0-9470-12e020c9e433.md))

## Id

0dc41074-af69-4c85-a57b-e359d970897d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29249

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:07:45.003357Z

## Updated at

2023-05-14T09:48:43.236995Z

## Published at

2023-05-14T14:51:29.004787Z

## 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 GeAsSe / Pnna (52) / materials id 29249
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for GeAsSe / Pnna (52)
    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: GeAsSe
  schema: not_defined
- subject: Pnna (52)
  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-29249/
  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: GeAsSe
  description: GeAsSe
  identifier: mp-29249

## Chemical composition

- identifier: mp-29249
  description: GeAsSe, Z=8

## Structure for specimen

- description: GeAsSe / Pnna (52)
  category_description: GeAsSe / Pnna (52)

## 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: f513e972-30fd-48af-aad8-a1e020fc6b6b
  filename: band_structure.png
  content_type: image/png
  size: 83029
  md5: 70f111285ab2fac41059e3786e90d3b2
- id: 0273c25c-7dfb-4c3b-950c-393ecd5bb7ad
  filename: projected_dos.png
  content_type: image/png
  size: 37066
  md5: 21250daa69368f23dfa7201ab2bbbe12
- id: 5e358014-f58a-41de-879d-7d8b770f47cf
  filename: thermal_properties.png
  content_type: image/png
  size: 26670
  md5: 4226a2bb735246949c9d819727a42880
- id: 1d80ca54-d615-47c3-895b-13300c4c9d27
  filename: total_dos.png
  content_type: image/png
  size: 26364
  md5: 077ac0262f387ba67b102672970761a3
- id: f2b8c6fc-69d8-4041-8b5d-063bcff18bf3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26072
  md5: 5a3efec83c9f1685d015e2fea2989d7f
- id: 74689ec5-51d1-40b0-9470-12e020c9e433
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 2f6fa14f53c4b86811871fdd0f6884f1

## Thumbnail

fileset_id: f513e972-30fd-48af-aad8-a1e020fc6b6b
filename: band_structure.png