# Ab-initio phonon calculation for Sr2CaUO6 / P2_1/c (14) / materials id 14551

https://mdr.nims.go.jp/datasets/94d6ebe7-bf5f-4e3b-881a-9466bd660df1

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4f4531f5-a2ae-4b0b-9c00-13fc115738bc/download) ([Detail](https://mdr.nims.go.jp/filesets/4f4531f5-a2ae-4b0b-9c00-13fc115738bc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f9727d8d-24e0-4c72-93eb-aa4d7d066fd2/download) ([Detail](https://mdr.nims.go.jp/filesets/f9727d8d-24e0-4c72-93eb-aa4d7d066fd2.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9f04d747-2453-4d40-b31f-f3b3267c0ded/download) ([Detail](https://mdr.nims.go.jp/filesets/9f04d747-2453-4d40-b31f-f3b3267c0ded.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/83c3c7f5-0d6f-4777-9f44-0b483988d722/download) ([Detail](https://mdr.nims.go.jp/filesets/83c3c7f5-0d6f-4777-9f44-0b483988d722.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93e88b55-732e-40e8-bc4f-834a3a1d0b49/download) ([Detail](https://mdr.nims.go.jp/filesets/93e88b55-732e-40e8-bc4f-834a3a1d0b49.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6f4621f-4d36-4d12-a33e-a5e3ecace122/download) ([Detail](https://mdr.nims.go.jp/filesets/a6f4621f-4d36-4d12-a33e-a5e3ecace122.md))

## Id

94d6ebe7-bf5f-4e3b-881a-9466bd660df1

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-14551

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:16:26.842670Z

## Updated at

2023-05-14T09:32:31.576945Z

## Published at

2023-05-14T15:09:17.576173Z

## 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 Sr2CaUO6 / P2_1/c (14) / materials id 14551
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sr2CaUO6 / 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: Sr2CaUO6
  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-14551/
  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: Sr2CaUO6
  description: Sr2CaUO6
  identifier: mp-14551

## Chemical composition

- identifier: mp-14551
  description: Sr2CaUO6, Z=2

## Structure for specimen

- description: Sr2CaUO6 / P2_1/c (14)
  category_description: Sr2CaUO6 / 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: 4f4531f5-a2ae-4b0b-9c00-13fc115738bc
  filename: band_structure.png
  content_type: image/png
  size: 82928
  md5: fb1ca99d7635de4c59f6b203a4bba0d5
- id: f9727d8d-24e0-4c72-93eb-aa4d7d066fd2
  filename: projected_dos.png
  content_type: image/png
  size: 51897
  md5: 2eda71c3fde312118d76c5ef4bd674cc
- id: 9f04d747-2453-4d40-b31f-f3b3267c0ded
  filename: thermal_properties.png
  content_type: image/png
  size: 26113
  md5: 4148fe1a41fde32900df98b5dece2b54
- id: 83c3c7f5-0d6f-4777-9f44-0b483988d722
  filename: total_dos.png
  content_type: image/png
  size: 28967
  md5: e1047f4516b7619625cc2bb39873b1a3
- id: 93e88b55-732e-40e8-bc4f-834a3a1d0b49
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 26480
  md5: 36da12827ec5b79995c62746b86be631
- id: a6f4621f-4d36-4d12-a33e-a5e3ecace122
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: b582243b031ca0541c1200b7ded4db80

## Thumbnail

fileset_id: 4f4531f5-a2ae-4b0b-9c00-13fc115738bc
filename: band_structure.png