# Ab-initio phonon calculation for LaF3 / P6_3/mmc (194) / materials id 8354

https://mdr.nims.go.jp/datasets/4f5c658d-a45c-44e2-83be-2c8d055c48f0

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4910872a-5a15-4424-92ce-5438799a0b9a/download) ([Detail](https://mdr.nims.go.jp/filesets/4910872a-5a15-4424-92ce-5438799a0b9a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d5f3223e-d0df-42c5-ba0c-30297d8fe878/download) ([Detail](https://mdr.nims.go.jp/filesets/d5f3223e-d0df-42c5-ba0c-30297d8fe878.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a0a0f077-3932-4f59-a647-36f20e685dd4/download) ([Detail](https://mdr.nims.go.jp/filesets/a0a0f077-3932-4f59-a647-36f20e685dd4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/591c87c8-9112-4e8c-8b00-c9cfcba4e82d/download) ([Detail](https://mdr.nims.go.jp/filesets/591c87c8-9112-4e8c-8b00-c9cfcba4e82d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/855ef72e-44ea-462d-ad6b-38f55a418e0d/download) ([Detail](https://mdr.nims.go.jp/filesets/855ef72e-44ea-462d-ad6b-38f55a418e0d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dc8f847-562e-4570-b3b4-c00bb45d9826/download) ([Detail](https://mdr.nims.go.jp/filesets/3dc8f847-562e-4570-b3b4-c00bb45d9826.md))

## Id

4f5c658d-a45c-44e2-83be-2c8d055c48f0

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-8354

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:52:52.465119Z

## Updated at

2023-05-14T10:05:49.110504Z

## Published at

2023-05-14T14:59:55.695808Z

## 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 LaF3 / P6_3/mmc (194) / materials id 8354
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LaF3 / P6_3/mmc (194)
    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: LaF3
  schema: not_defined
- subject: P6_3/mmc (194)
  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-8354/
  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: LaF3
  description: LaF3
  identifier: mp-8354

## Chemical composition

- identifier: mp-8354
  description: LaF3, Z=2

## Structure for specimen

- description: LaF3 / P6_3/mmc (194)
  category_description: LaF3 / P6_3/mmc (194)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 71788
  md5: '01694d3ba9d6abda75f58b9e26030165'
- id: d5f3223e-d0df-42c5-ba0c-30297d8fe878
  filename: projected_dos.png
  content_type: image/png
  size: 41411
  md5: a0e7eedc3f24a9f56e2e91299b8cef92
- id: a0a0f077-3932-4f59-a647-36f20e685dd4
  filename: thermal_properties.png
  content_type: image/png
  size: 27150
  md5: 8b3d4d9fe324c9e1f72a2e53486a0198
- id: 591c87c8-9112-4e8c-8b00-c9cfcba4e82d
  filename: total_dos.png
  content_type: image/png
  size: 26944
  md5: 3f770eb1a4b4175b022e093376b15edb
- id: 855ef72e-44ea-462d-ad6b-38f55a418e0d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 8028
  md5: 4e7c42e09b205aef91cae47c9f18acc6
- id: 3dc8f847-562e-4570-b3b4-c00bb45d9826
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 776
  md5: 41fe6ed09c3192ca25609572559d5ba3

## Thumbnail

fileset_id: 4910872a-5a15-4424-92ce-5438799a0b9a
filename: band_structure.png