# Ab-initio phonon calculation for LaSnF7 / P2_1/c (14) / materials id 18566

https://mdr.nims.go.jp/datasets/f45d41ef-3dfe-4496-9901-c740f21ca6e8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/78ffb8ad-6e1d-4b94-a3d1-1f2d3216d44e/download) ([Detail](https://mdr.nims.go.jp/filesets/78ffb8ad-6e1d-4b94-a3d1-1f2d3216d44e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1840dd82-4311-4e10-b891-5d7e713ff7d9/download) ([Detail](https://mdr.nims.go.jp/filesets/1840dd82-4311-4e10-b891-5d7e713ff7d9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/2c1cd7f2-833e-4c44-ad60-fcfba0dee69f/download) ([Detail](https://mdr.nims.go.jp/filesets/2c1cd7f2-833e-4c44-ad60-fcfba0dee69f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6fea434e-bd1f-4e50-9ff2-d9a24aaca368/download) ([Detail](https://mdr.nims.go.jp/filesets/6fea434e-bd1f-4e50-9ff2-d9a24aaca368.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c600ffde-009c-45a1-bd75-e0e2b63a15a0/download) ([Detail](https://mdr.nims.go.jp/filesets/c600ffde-009c-45a1-bd75-e0e2b63a15a0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39923674-3300-4294-824e-082575b4b8a8/download) ([Detail](https://mdr.nims.go.jp/filesets/39923674-3300-4294-824e-082575b4b8a8.md))

## Id

f45d41ef-3dfe-4496-9901-c740f21ca6e8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18566

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:32:41.495387Z

## Updated at

2023-05-14T09:42:14.037177Z

## Published at

2023-05-14T15:12:03.027316Z

## 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 LaSnF7 / P2_1/c (14) / materials id 18566
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LaSnF7 / 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: LaSnF7
  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-18566/
  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: LaSnF7
  description: LaSnF7
  identifier: mp-18566

## Chemical composition

- identifier: mp-18566
  description: LaSnF7, Z=4

## Structure for specimen

- description: LaSnF7 / P2_1/c (14)
  category_description: LaSnF7 / 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

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  filename: band_structure.png
  content_type: image/png
  size: 83411
  md5: 6495c574e75f0fd0c429774c5f6cea21
- id: 1840dd82-4311-4e10-b891-5d7e713ff7d9
  filename: projected_dos.png
  content_type: image/png
  size: 45963
  md5: '0049d37de88c8820f7bbf5aef83cecfd'
- id: 2c1cd7f2-833e-4c44-ad60-fcfba0dee69f
  filename: thermal_properties.png
  content_type: image/png
  size: 25915
  md5: a24cea769605587768ae2e98bac76f6e
- id: 6fea434e-bd1f-4e50-9ff2-d9a24aaca368
  filename: total_dos.png
  content_type: image/png
  size: 27333
  md5: dc381bf67575bba7e750e3bff3a4a84e
- id: c600ffde-009c-45a1-bd75-e0e2b63a15a0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 75332
  md5: 5b8ef574e15e4f27cebdfcf34aae82bf
- id: 39923674-3300-4294-824e-082575b4b8a8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1092
  md5: '0966d2269a156fb9c8acee5514dbdb65'

## Thumbnail

fileset_id: 78ffb8ad-6e1d-4b94-a3d1-1f2d3216d44e
filename: band_structure.png