# Ab-initio phonon calculation for ErBO3 / Ama2 (40) / materials id 760405

https://mdr.nims.go.jp/datasets/ed446159-e94f-4474-8208-37c558c34ab5

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f0444bb4-6373-4bfd-9183-6297c5c1da07/download) ([Detail](https://mdr.nims.go.jp/filesets/f0444bb4-6373-4bfd-9183-6297c5c1da07.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4d6a722a-6e6b-42c6-9c46-22178c524112/download) ([Detail](https://mdr.nims.go.jp/filesets/4d6a722a-6e6b-42c6-9c46-22178c524112.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e593bd32-c1b9-49bd-8a82-7a0afccd7ae3/download) ([Detail](https://mdr.nims.go.jp/filesets/e593bd32-c1b9-49bd-8a82-7a0afccd7ae3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4c986c38-8694-4d2d-92fb-5c5908022060/download) ([Detail](https://mdr.nims.go.jp/filesets/4c986c38-8694-4d2d-92fb-5c5908022060.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f2b0d5b-84a4-45bb-b726-f27dbf03821c/download) ([Detail](https://mdr.nims.go.jp/filesets/1f2b0d5b-84a4-45bb-b726-f27dbf03821c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb49fffd-cba8-445c-8552-d63a1d7c5dea/download) ([Detail](https://mdr.nims.go.jp/filesets/cb49fffd-cba8-445c-8552-d63a1d7c5dea.md))

## Id

ed446159-e94f-4474-8208-37c558c34ab5

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-760405

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:33:04.493753Z

## Updated at

2023-05-14T10:00:10.597691Z

## Published at

2023-05-14T14:58:30.142307Z

## 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 ErBO3 / Ama2 (40) / materials id 760405
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for ErBO3 / Ama2 (40)
    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: ErBO3
  schema: not_defined
- subject: Ama2 (40)
  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-760405/
  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: ErBO3
  description: ErBO3
  identifier: mp-760405

## Chemical composition

- identifier: mp-760405
  description: ErBO3, Z=4

## Structure for specimen

- description: ErBO3 / Ama2 (40)
  category_description: ErBO3 / Ama2 (40)

## 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: f0444bb4-6373-4bfd-9183-6297c5c1da07
  filename: band_structure.png
  content_type: image/png
  size: 69245
  md5: daa3f71525c0e02a95784641fd6a4f13
- id: 4d6a722a-6e6b-42c6-9c46-22178c524112
  filename: projected_dos.png
  content_type: image/png
  size: 32956
  md5: 9e075cb67de219531e201c9dc8444b0c
- id: e593bd32-c1b9-49bd-8a82-7a0afccd7ae3
  filename: thermal_properties.png
  content_type: image/png
  size: 27905
  md5: c6413389944f64e6de261683f602643a
- id: 4c986c38-8694-4d2d-92fb-5c5908022060
  filename: total_dos.png
  content_type: image/png
  size: 21198
  md5: e2ad1bc77d7450b3294912d1a626d7bc
- id: 1f2b0d5b-84a4-45bb-b726-f27dbf03821c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 21836
  md5: 314ca6aef29ce58a9b0e4a9781875ce0
- id: cb49fffd-cba8-445c-8552-d63a1d7c5dea
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 880
  md5: f78e11960adad5e46a75a5cbb7f6f91d

## Thumbnail

fileset_id: f0444bb4-6373-4bfd-9183-6297c5c1da07
filename: band_structure.png