# Ab-initio phonon calculation for Ba2CaUO6 / P2_1/c (14) / materials id 557448

https://mdr.nims.go.jp/datasets/24aec56f-0335-4240-82e9-921163289e79

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/dac31066-b41f-47c1-95ff-cb02af6ecb87/download) ([Detail](https://mdr.nims.go.jp/filesets/dac31066-b41f-47c1-95ff-cb02af6ecb87.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9fea9daf-32f7-410e-bc3a-b21af8c48c9e/download) ([Detail](https://mdr.nims.go.jp/filesets/9fea9daf-32f7-410e-bc3a-b21af8c48c9e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/50a23119-c438-40b1-91c2-a62af5c256a1/download) ([Detail](https://mdr.nims.go.jp/filesets/50a23119-c438-40b1-91c2-a62af5c256a1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7ee54bac-8892-409d-84c1-df4cdc10083d/download) ([Detail](https://mdr.nims.go.jp/filesets/7ee54bac-8892-409d-84c1-df4cdc10083d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c460612d-1881-4427-99dc-654bad5e6d9e/download) ([Detail](https://mdr.nims.go.jp/filesets/c460612d-1881-4427-99dc-654bad5e6d9e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06e20ece-5504-40a9-aefe-567c89342e2d/download) ([Detail](https://mdr.nims.go.jp/filesets/06e20ece-5504-40a9-aefe-567c89342e2d.md))

## Id

24aec56f-0335-4240-82e9-921163289e79

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-557448

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:05:07.956646Z

## Updated at

2023-05-14T09:55:13.874605Z

## Published at

2023-05-14T14:43:16.387503Z

## 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 Ba2CaUO6 / P2_1/c (14) / materials id 557448
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2CaUO6 / 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: Ba2CaUO6
  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-557448/
  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: Ba2CaUO6
  description: Ba2CaUO6
  identifier: mp-557448

## Chemical composition

- identifier: mp-557448
  description: Ba2CaUO6, Z=2

## Structure for specimen

- description: Ba2CaUO6 / P2_1/c (14)
  category_description: Ba2CaUO6 / 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

- id: dac31066-b41f-47c1-95ff-cb02af6ecb87
  filename: band_structure.png
  content_type: image/png
  size: 75731
  md5: 05bf3432a02dbff8875dab9773be9034
- id: 9fea9daf-32f7-410e-bc3a-b21af8c48c9e
  filename: projected_dos.png
  content_type: image/png
  size: 36822
  md5: bf335c3bde7ba1ba617a54ddc4182f1d
- id: 50a23119-c438-40b1-91c2-a62af5c256a1
  filename: thermal_properties.png
  content_type: image/png
  size: 25905
  md5: d2bc463004106a15025e81d1ce6a8caf
- id: 7ee54bac-8892-409d-84c1-df4cdc10083d
  filename: total_dos.png
  content_type: image/png
  size: 26242
  md5: 405b9c67c10b371ba7e0027f0ac77f52
- id: c460612d-1881-4427-99dc-654bad5e6d9e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26424
  md5: 11d30133d140b68258687c1175f46c2b
- id: 06e20ece-5504-40a9-aefe-567c89342e2d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 992
  md5: a632a979d3e85f7da0e57d99bbf65e36

## Thumbnail

fileset_id: dac31066-b41f-47c1-95ff-cb02af6ecb87
filename: band_structure.png