# Ab-initio phonon calculation for KEr2F7 / Pnma (62) / materials id 558238

https://mdr.nims.go.jp/datasets/28803f87-c06b-40df-963b-c56366506b07

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6c34a93e-eda4-4547-8499-780cb7616a61/download) ([Detail](https://mdr.nims.go.jp/filesets/6c34a93e-eda4-4547-8499-780cb7616a61.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/930eea72-931e-4ea1-bf49-e3371f47e527/download) ([Detail](https://mdr.nims.go.jp/filesets/930eea72-931e-4ea1-bf49-e3371f47e527.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/ec6b4443-21fb-4914-b82c-0e29e0a18e45/download) ([Detail](https://mdr.nims.go.jp/filesets/ec6b4443-21fb-4914-b82c-0e29e0a18e45.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/36498647-b95a-4a32-b10d-dccfbd3ede50/download) ([Detail](https://mdr.nims.go.jp/filesets/36498647-b95a-4a32-b10d-dccfbd3ede50.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68c223f6-dfa2-4d95-9526-4561fc2f64aa/download) ([Detail](https://mdr.nims.go.jp/filesets/68c223f6-dfa2-4d95-9526-4561fc2f64aa.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b536a78f-5e4d-40ed-ad0e-79f97b24fb58/download) ([Detail](https://mdr.nims.go.jp/filesets/b536a78f-5e4d-40ed-ad0e-79f97b24fb58.md))

## Id

28803f87-c06b-40df-963b-c56366506b07

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558238

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:08:59.214859Z

## Updated at

2023-05-14T09:56:45.863591Z

## Published at

2023-05-14T14:43:48.795051Z

## 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 KEr2F7 / Pnma (62) / materials id 558238
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KEr2F7 / Pnma (62)
    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: KEr2F7
  schema: not_defined
- subject: Pnma (62)
  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-558238/
  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: KEr2F7
  description: KEr2F7
  identifier: mp-558238

## Chemical composition

- identifier: mp-558238
  description: KEr2F7, Z=8

## Structure for specimen

- description: KEr2F7 / Pnma (62)
  category_description: KEr2F7 / Pnma (62)

## 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: 6c34a93e-eda4-4547-8499-780cb7616a61
  filename: band_structure.png
  content_type: image/png
  size: 98934
  md5: f3886b33a8ab04463ff10cf842a599e1
- id: 930eea72-931e-4ea1-bf49-e3371f47e527
  filename: projected_dos.png
  content_type: image/png
  size: 79909
  md5: 40f233f6d86b2c9e3094fb068a91ed86
- id: ec6b4443-21fb-4914-b82c-0e29e0a18e45
  filename: thermal_properties.png
  content_type: image/png
  size: 26489
  md5: d07cd997d3b02631d8c6c2a532671683
- id: 36498647-b95a-4a32-b10d-dccfbd3ede50
  filename: total_dos.png
  content_type: image/png
  size: 31225
  md5: a771f24bd34e0d12d4d644b14924fd3f
- id: 68c223f6-dfa2-4d95-9526-4561fc2f64aa
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 55932
  md5: 792ea8a7b454067fa50fdf057901ac2f
- id: b536a78f-5e4d-40ed-ad0e-79f97b24fb58
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1432
  md5: 4ccf69c3d0fd73cfff1b49e0d96a6ef9

## Thumbnail

fileset_id: 6c34a93e-eda4-4547-8499-780cb7616a61
filename: band_structure.png