# Ab-initio phonon calculation for Ba4LaGe3SbSe13 / P2_1/c (14) / materials id 683936

https://mdr.nims.go.jp/datasets/83e61845-45f1-4bad-a9ec-6ba54196cf3e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/979563e5-16aa-4926-a7b6-7b0bc45165ae/download) ([Detail](https://mdr.nims.go.jp/filesets/979563e5-16aa-4926-a7b6-7b0bc45165ae.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/72090c5b-54f1-4cf8-be93-5a4d092f38d5/download) ([Detail](https://mdr.nims.go.jp/filesets/72090c5b-54f1-4cf8-be93-5a4d092f38d5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ce819646-4b33-4274-a946-096f9d255dc1/download) ([Detail](https://mdr.nims.go.jp/filesets/ce819646-4b33-4274-a946-096f9d255dc1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d80a7612-78fd-4bac-ab44-2cb6dad1dbd4/download) ([Detail](https://mdr.nims.go.jp/filesets/d80a7612-78fd-4bac-ab44-2cb6dad1dbd4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cacd7dd-5b6c-48bf-a0e7-b44dfe3c797c/download) ([Detail](https://mdr.nims.go.jp/filesets/8cacd7dd-5b6c-48bf-a0e7-b44dfe3c797c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/118dc7e7-9377-49b1-b343-89560d13932a/download) ([Detail](https://mdr.nims.go.jp/filesets/118dc7e7-9377-49b1-b343-89560d13932a.md))

## Id

83e61845-45f1-4bad-a9ec-6ba54196cf3e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-683936

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:08:14.866996Z

## Updated at

2023-05-14T09:59:21.977249Z

## Published at

2023-05-14T14:55:11.871622Z

## 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 Ba4LaGe3SbSe13 / P2_1/c (14) / materials
    id 683936
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba4LaGe3SbSe13 / P2_1/c (14)
    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: Ba4LaGe3SbSe13
  schema: not_defined
- subject: P2_1/c (14)
  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-683936/
  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: Ba4LaGe3SbSe13
  description: Ba4LaGe3SbSe13
  identifier: mp-683936

## Chemical composition

- identifier: mp-683936
  description: Ba4LaGe3SbSe13, Z=4

## Structure for specimen

- description: Ba4LaGe3SbSe13 / P2_1/c (14)
  category_description: Ba4LaGe3SbSe13 / P2_1/c (14)

## 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: 979563e5-16aa-4926-a7b6-7b0bc45165ae
  filename: band_structure.png
  content_type: image/png
  size: 46565
  md5: 8bfe771e3e15a1a0557240798c166a64
- id: 72090c5b-54f1-4cf8-be93-5a4d092f38d5
  filename: projected_dos.png
  content_type: image/png
  size: 34853
  md5: 97e4baa525a1d2c60c8e8df590832109
- id: ce819646-4b33-4274-a946-096f9d255dc1
  filename: thermal_properties.png
  content_type: image/png
  size: 26854
  md5: 71954eb50cb4683f20ec335974da1886
- id: d80a7612-78fd-4bac-ab44-2cb6dad1dbd4
  filename: total_dos.png
  content_type: image/png
  size: 24422
  md5: c3abc515f088353fcf41fee5f1cb8bb7
- id: 8cacd7dd-5b6c-48bf-a0e7-b44dfe3c797c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 110664
  md5: 0bee6dda5a289fe4554d46b0f536ecc5
- id: 118dc7e7-9377-49b1-b343-89560d13932a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1704
  md5: 1c850a7765ac0444cb553617cf15511f

## Thumbnail

fileset_id: 979563e5-16aa-4926-a7b6-7b0bc45165ae
filename: band_structure.png