# Ab-initio phonon calculation for LaGeBO5 / P3_1 (144) / materials id 19957

https://mdr.nims.go.jp/datasets/65158a71-a2a3-4249-a613-ed3394013691

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/bf89c389-57d9-4e24-96ef-13ba43c22e0f/download) ([Detail](https://mdr.nims.go.jp/filesets/bf89c389-57d9-4e24-96ef-13ba43c22e0f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4642f8c6-96cb-4e60-8d73-04184af0ccc7/download) ([Detail](https://mdr.nims.go.jp/filesets/4642f8c6-96cb-4e60-8d73-04184af0ccc7.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/97b51014-2a43-45e1-9bf3-97b766220f6b/download) ([Detail](https://mdr.nims.go.jp/filesets/97b51014-2a43-45e1-9bf3-97b766220f6b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/204c08df-3dba-49fa-91ac-98019a5bd9f3/download) ([Detail](https://mdr.nims.go.jp/filesets/204c08df-3dba-49fa-91ac-98019a5bd9f3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eea94f7-de69-412a-b41f-e7d7bee18811/download) ([Detail](https://mdr.nims.go.jp/filesets/5eea94f7-de69-412a-b41f-e7d7bee18811.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b82002f3-d104-4a38-bfba-8cf823b68506/download) ([Detail](https://mdr.nims.go.jp/filesets/b82002f3-d104-4a38-bfba-8cf823b68506.md))

## Id

65158a71-a2a3-4249-a613-ed3394013691

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-19957

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:33:59.510204Z

## Updated at

2023-05-14T09:43:20.305765Z

## Published at

2023-05-14T14:35:35.457164Z

## 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 LaGeBO5 / P3_1 (144) / materials id 19957
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LaGeBO5 / P3_1 (144)
    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: LaGeBO5
  schema: not_defined
- subject: P3_1 (144)
  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-19957/
  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: LaGeBO5
  description: LaGeBO5
  identifier: mp-19957

## Chemical composition

- identifier: mp-19957
  description: LaGeBO5, Z=3

## Structure for specimen

- description: LaGeBO5 / P3_1 (144)
  category_description: LaGeBO5 / P3_1 (144)

## 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: bf89c389-57d9-4e24-96ef-13ba43c22e0f
  filename: band_structure.png
  content_type: image/png
  size: 88093
  md5: 8529da9ec97f14dcb16438071af5b17c
- id: 4642f8c6-96cb-4e60-8d73-04184af0ccc7
  filename: projected_dos.png
  content_type: image/png
  size: 56425
  md5: b55c315391fb7a5c64c6bb95f6b388a2
- id: 97b51014-2a43-45e1-9bf3-97b766220f6b
  filename: thermal_properties.png
  content_type: image/png
  size: 27679
  md5: 3ffdc1f0468b61bc45c1591fd56aac60
- id: 204c08df-3dba-49fa-91ac-98019a5bd9f3
  filename: total_dos.png
  content_type: image/png
  size: 26040
  md5: 13692ebb96806f763545ebeaf3523098
- id: 5eea94f7-de69-412a-b41f-e7d7bee18811
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 27620
  md5: d49cbc9aeb84eb38378e83bdce086d3b
- id: b82002f3-d104-4a38-bfba-8cf823b68506
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1168
  md5: dd4160d88cd25b5d2ade293aa496fb9d

## Thumbnail

fileset_id: bf89c389-57d9-4e24-96ef-13ba43c22e0f
filename: band_structure.png