# Ab-initio phonon calculation for BaTi2O5 / C2/m (12) / materials id 3943

https://mdr.nims.go.jp/datasets/e76b53e6-0021-4b64-af50-5432dcc23004

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/ad86a835-eeed-40a5-a7c5-d5c498ba86a5/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e51ec2ea-c8b7-43d7-8ade-ee3555e929a7/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/809c0454-c1a1-4809-be62-09a081c62638/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/ac51f538-d677-4c8c-8136-73acb82b5740/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a58bc073-da64-49be-8834-5c834eb1ceb5/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d715bc09-0484-4389-b9e0-d1cc904f7259/download)

## Id

e76b53e6-0021-4b64-af50-5432dcc23004

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3943

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:25:56.986343Z

## Updated at

2023-05-14T09:48:56.440055Z

## Published at

2023-05-14T14:38:42.833972Z

## 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 BaTi2O5 / C2/m (12) / materials id 3943
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaTi2O5 / C2/m (12)
    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: BaTi2O5
  schema: not_defined
- subject: C2/m (12)
  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-3943/
  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: BaTi2O5
  description: BaTi2O5
  identifier: mp-3943

## Chemical composition

- identifier: mp-3943
  description: BaTi2O5, Z=6

## Structure for specimen

- description: BaTi2O5 / C2/m (12)
  category_description: BaTi2O5 / C2/m (12)

## 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: ad86a835-eeed-40a5-a7c5-d5c498ba86a5
  filename: band_structure.png
  content_type: image/png
  size: 139929
  md5: 50de17795b31f48a710d51430ac3e2f9
- id: e51ec2ea-c8b7-43d7-8ade-ee3555e929a7
  filename: projected_dos.png
  content_type: image/png
  size: 42278
  md5: 70199889aa6fea0755f54b5a98ec80b9
- id: 809c0454-c1a1-4809-be62-09a081c62638
  filename: thermal_properties.png
  content_type: image/png
  size: 28359
  md5: ff80588d1d457830f3a94d4241f5d549
- id: ac51f538-d677-4c8c-8136-73acb82b5740
  filename: total_dos.png
  content_type: image/png
  size: 26498
  md5: aceb05f8b3ce3bf143ee1bdd2dee15bb
- id: a58bc073-da64-49be-8834-5c834eb1ceb5
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 64288
  md5: 5406dfad59c74e68c788e65b963cdfd1
- id: d715bc09-0484-4389-b9e0-d1cc904f7259
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1092
  md5: dd5c67bef7c16a1d22747b6869f282b0

## Thumbnail

fileset_id: ad86a835-eeed-40a5-a7c5-d5c498ba86a5
filename: band_structure.png