# Ab-initio phonon calculation for LaAlO3 / P2_1/c (14) / materials id 780422

https://mdr.nims.go.jp/datasets/b7dd32a9-a1c5-4ddc-934f-9eab3d250e9e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/8da21148-2426-4011-8d7b-0d0f593b96ce/download) ([Detail](https://mdr.nims.go.jp/filesets/8da21148-2426-4011-8d7b-0d0f593b96ce.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e8684808-3cd5-4314-84a9-f9115e3797d5/download) ([Detail](https://mdr.nims.go.jp/filesets/e8684808-3cd5-4314-84a9-f9115e3797d5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7c2aa306-717a-453f-ac0a-4269542ef73f/download) ([Detail](https://mdr.nims.go.jp/filesets/7c2aa306-717a-453f-ac0a-4269542ef73f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f35311c2-fad2-4b45-ade3-0421f2f2ada3/download) ([Detail](https://mdr.nims.go.jp/filesets/f35311c2-fad2-4b45-ade3-0421f2f2ada3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81277c92-2469-4455-8203-2fdbf4bc525d/download) ([Detail](https://mdr.nims.go.jp/filesets/81277c92-2469-4455-8203-2fdbf4bc525d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5663ea3-cf82-475b-91a5-fbb1bf258bd6/download) ([Detail](https://mdr.nims.go.jp/filesets/a5663ea3-cf82-475b-91a5-fbb1bf258bd6.md))

## Id

b7dd32a9-a1c5-4ddc-934f-9eab3d250e9e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-780422

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:49:01.410802Z

## Updated at

2023-05-14T10:03:24.593360Z

## Published at

2023-05-14T14:59:29.463602Z

## 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 LaAlO3 / P2_1/c (14) / materials id 780422
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LaAlO3 / 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: LaAlO3
  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-780422/
  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: LaAlO3
  description: LaAlO3
  identifier: mp-780422

## Chemical composition

- identifier: mp-780422
  description: LaAlO3, Z=12

## Structure for specimen

- description: LaAlO3 / P2_1/c (14)
  category_description: LaAlO3 / 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: 8da21148-2426-4011-8d7b-0d0f593b96ce
  filename: band_structure.png
  content_type: image/png
  size: 91392
  md5: 370ddd6486aed767ba6f9c1025fbf797
- id: e8684808-3cd5-4314-84a9-f9115e3797d5
  filename: projected_dos.png
  content_type: image/png
  size: 23038
  md5: b30cf920d77d488ee06728ea6e8e307e
- id: 7c2aa306-717a-453f-ac0a-4269542ef73f
  filename: thermal_properties.png
  content_type: image/png
  size: 28043
  md5: 2b69038a4f64fb02d7dd1fdc0acc8525
- id: f35311c2-fad2-4b45-ade3-0421f2f2ada3
  filename: total_dos.png
  content_type: image/png
  size: 21142
  md5: 877751ba9670fa7d4ca72153c774a48f
- id: 81277c92-2469-4455-8203-2fdbf4bc525d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 106736
  md5: a92c85ec0a6f5d92d18eea1461a3af37
- id: a5663ea3-cf82-475b-91a5-fbb1bf258bd6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1368
  md5: 978aa69f45dc0799a46acf33f53aa61f

## Thumbnail

fileset_id: 8da21148-2426-4011-8d7b-0d0f593b96ce
filename: band_structure.png