# Ab-initio phonon calculation for KTmO2 / R-3m (166) / materials id 753774

https://mdr.nims.go.jp/datasets/f8c815cb-009f-4291-98d0-db348ba84204

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/f9281651-daf7-4d15-b23d-4e31e8c7b151/download) ([Detail](https://mdr.nims.go.jp/filesets/f9281651-daf7-4d15-b23d-4e31e8c7b151.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b15733fc-97ad-41bc-ac02-c2d1db295360/download) ([Detail](https://mdr.nims.go.jp/filesets/b15733fc-97ad-41bc-ac02-c2d1db295360.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/20939bd9-71e7-4497-bb46-326c7f20af71/download) ([Detail](https://mdr.nims.go.jp/filesets/20939bd9-71e7-4497-bb46-326c7f20af71.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5307d0ff-f260-4ec2-9e8f-35facb880398/download) ([Detail](https://mdr.nims.go.jp/filesets/5307d0ff-f260-4ec2-9e8f-35facb880398.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1050621e-9dfa-44c7-bf3f-c158a0dc9d4f/download) ([Detail](https://mdr.nims.go.jp/filesets/1050621e-9dfa-44c7-bf3f-c158a0dc9d4f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93f9f98f-1f28-402e-ba09-cf161bf4489a/download) ([Detail](https://mdr.nims.go.jp/filesets/93f9f98f-1f28-402e-ba09-cf161bf4489a.md))

## Id

f8c815cb-009f-4291-98d0-db348ba84204

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753774

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:20:58.977267Z

## Updated at

2023-05-14T10:00:03.256762Z

## Published at

2023-05-14T14:57:07.925367Z

## 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 KTmO2 / R-3m (166) / materials id 753774
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KTmO2 / R-3m (166)
    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: KTmO2
  schema: not_defined
- subject: R-3m (166)
  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-753774/
  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: KTmO2
  description: KTmO2
  identifier: mp-753774

## Chemical composition

- identifier: mp-753774
  description: KTmO2, Z=3

## Structure for specimen

- description: KTmO2 / R-3m (166)
  category_description: KTmO2 / R-3m (166)

## 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: f9281651-daf7-4d15-b23d-4e31e8c7b151
  filename: band_structure.png
  content_type: image/png
  size: 56167
  md5: e8022770b1090bd2a3ce231582b6c1f2
- id: b15733fc-97ad-41bc-ac02-c2d1db295360
  filename: projected_dos.png
  content_type: image/png
  size: 32898
  md5: f88492075e301339472fd1c5bbb00d44
- id: 20939bd9-71e7-4497-bb46-326c7f20af71
  filename: thermal_properties.png
  content_type: image/png
  size: 27443
  md5: dee550f489b5a506fdfbc3f44c147ac6
- id: 5307d0ff-f260-4ec2-9e8f-35facb880398
  filename: total_dos.png
  content_type: image/png
  size: 23784
  md5: 02253df1d72c2b037286fc4431fc638f
- id: 1050621e-9dfa-44c7-bf3f-c158a0dc9d4f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6556
  md5: 74ee01b8c29881913dedfa5a1e24b0d5
- id: 93f9f98f-1f28-402e-ba09-cf161bf4489a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 804
  md5: b9fcfa4346170261a1c575b333662483

## Thumbnail

fileset_id: f9281651-daf7-4d15-b23d-4e31e8c7b151
filename: band_structure.png