# Ab-initio phonon calculation for LiCuF4 / I4/mcm (140) / materials id 753541

https://mdr.nims.go.jp/datasets/745ca73a-99e2-45b6-a772-266fc675362d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/a98d2b7a-abb6-4e6a-80e2-4d5c1ed6fc95/download) ([Detail](https://mdr.nims.go.jp/filesets/a98d2b7a-abb6-4e6a-80e2-4d5c1ed6fc95.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2b220bdf-cc1d-478c-bb14-1a5c2269150a/download) ([Detail](https://mdr.nims.go.jp/filesets/2b220bdf-cc1d-478c-bb14-1a5c2269150a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7013e0e9-b9fc-4c4b-a742-3d20cccf9a18/download) ([Detail](https://mdr.nims.go.jp/filesets/7013e0e9-b9fc-4c4b-a742-3d20cccf9a18.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d1bf1087-927c-4dad-b359-6c42c14392f3/download) ([Detail](https://mdr.nims.go.jp/filesets/d1bf1087-927c-4dad-b359-6c42c14392f3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d6feb92-ec28-417c-afaa-475b140d60d3/download) ([Detail](https://mdr.nims.go.jp/filesets/5d6feb92-ec28-417c-afaa-475b140d60d3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c833098a-5387-4283-bed9-7f61e1e57bab/download) ([Detail](https://mdr.nims.go.jp/filesets/c833098a-5387-4283-bed9-7f61e1e57bab.md))

## Id

745ca73a-99e2-45b6-a772-266fc675362d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753541

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:20:29.642548Z

## Updated at

2023-05-14T09:59:48.791659Z

## Published at

2023-05-14T14:57:04.415184Z

## 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 LiCuF4 / I4/mcm (140) / materials id 753541
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiCuF4 / I4/mcm (140)
    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: LiCuF4
  schema: not_defined
- subject: I4/mcm (140)
  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-753541/
  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: LiCuF4
  description: LiCuF4
  identifier: mp-753541

## Chemical composition

- identifier: mp-753541
  description: LiCuF4, Z=4

## Structure for specimen

- description: LiCuF4 / I4/mcm (140)
  category_description: LiCuF4 / I4/mcm (140)

## 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: a98d2b7a-abb6-4e6a-80e2-4d5c1ed6fc95
  filename: band_structure.png
  content_type: image/png
  size: 72733
  md5: 375cfcf075e8bd31d0d943bfc5b54cbf
- id: 2b220bdf-cc1d-478c-bb14-1a5c2269150a
  filename: projected_dos.png
  content_type: image/png
  size: 37470
  md5: f3f97083a17cbe5a26f5c6246b70d0f5
- id: 7013e0e9-b9fc-4c4b-a742-3d20cccf9a18
  filename: thermal_properties.png
  content_type: image/png
  size: 26669
  md5: 53163fb023304c08ad912e1cd7395fb5
- id: d1bf1087-927c-4dad-b359-6c42c14392f3
  filename: total_dos.png
  content_type: image/png
  size: 24595
  md5: e64ca6e5fd04eeef0aae4ecdd5c16539
- id: 5d6feb92-ec28-417c-afaa-475b140d60d3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7492
  md5: a59a70e79ef2751bf7d656663917a978
- id: c833098a-5387-4283-bed9-7f61e1e57bab
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 868
  md5: 1b475f079a170be831848ed0a49f507a

## Thumbnail

fileset_id: a98d2b7a-abb6-4e6a-80e2-4d5c1ed6fc95
filename: band_structure.png