# Ab-initio phonon calculation for UTeO5 / Pbcm (57) / materials id 3516

https://mdr.nims.go.jp/datasets/6ea062b5-939c-4ed2-b933-532d6de761b6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1836fb14-9f92-4389-8d9f-c6215dd45672/download) ([Detail](https://mdr.nims.go.jp/filesets/1836fb14-9f92-4389-8d9f-c6215dd45672.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/20b638d7-c0d0-4151-96db-fb328417157b/download) ([Detail](https://mdr.nims.go.jp/filesets/20b638d7-c0d0-4151-96db-fb328417157b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/899be53b-8d59-4638-a08c-4a15adcc4c5c/download) ([Detail](https://mdr.nims.go.jp/filesets/899be53b-8d59-4638-a08c-4a15adcc4c5c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/06bdf49c-7e57-4789-8f4b-f59164973645/download) ([Detail](https://mdr.nims.go.jp/filesets/06bdf49c-7e57-4789-8f4b-f59164973645.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a73d8cd3-b323-4e84-93f9-8132cdd45839/download) ([Detail](https://mdr.nims.go.jp/filesets/a73d8cd3-b323-4e84-93f9-8132cdd45839.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b274c65-587b-48a7-883a-7e7d051dca71/download) ([Detail](https://mdr.nims.go.jp/filesets/4b274c65-587b-48a7-883a-7e7d051dca71.md))

## Id

6ea062b5-939c-4ed2-b933-532d6de761b6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3516

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:21:34.155875Z

## Updated at

2023-05-14T09:34:54.090011Z

## Published at

2023-05-14T14:38:10.875245Z

## 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 UTeO5 / Pbcm (57) / materials id 3516
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for UTeO5 / Pbcm (57)
    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: UTeO5
  schema: not_defined
- subject: Pbcm (57)
  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-3516/
  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: UTeO5
  description: UTeO5
  identifier: mp-3516

## Chemical composition

- identifier: mp-3516
  description: UTeO5, Z=4

## Structure for specimen

- description: UTeO5 / Pbcm (57)
  category_description: UTeO5 / Pbcm (57)

## 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: 1836fb14-9f92-4389-8d9f-c6215dd45672
  filename: band_structure.png
  content_type: image/png
  size: 89303
  md5: 8041100962cefdf06e1f24255a6927aa
- id: 20b638d7-c0d0-4151-96db-fb328417157b
  filename: projected_dos.png
  content_type: image/png
  size: 56285
  md5: 1d0c72dfde6c86532df2e0eb2add8319
- id: 899be53b-8d59-4638-a08c-4a15adcc4c5c
  filename: thermal_properties.png
  content_type: image/png
  size: 27570
  md5: 41c75b150b6f645a8901f633299f6674
- id: 06bdf49c-7e57-4789-8f4b-f59164973645
  filename: total_dos.png
  content_type: image/png
  size: 26998
  md5: e740f7440ef5230212d99e441130dfa2
- id: a73d8cd3-b323-4e84-93f9-8132cdd45839
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 28412
  md5: 7934fc420c0ed96c353311ec5c3692f6
- id: 4b274c65-587b-48a7-883a-7e7d051dca71
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 4ed8b383fd9b58bb9caacf9a35f9fecd

## Thumbnail

fileset_id: 1836fb14-9f92-4389-8d9f-c6215dd45672
filename: band_structure.png