# Ab-initio phonon calculation for BaCa(CO3)2 / P321 (150) / materials id 556458

https://mdr.nims.go.jp/datasets/12800173-d97c-4001-9475-c835e41049be

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/8624c403-ba7e-4014-8c46-0fc9bd7f7d22/download) ([Detail](https://mdr.nims.go.jp/filesets/8624c403-ba7e-4014-8c46-0fc9bd7f7d22.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ad4a5f6d-1c2d-44ea-bdb8-689bb1c3c722/download) ([Detail](https://mdr.nims.go.jp/filesets/ad4a5f6d-1c2d-44ea-bdb8-689bb1c3c722.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/73b6d373-6cf1-46db-b3a5-b618f1d2e303/download) ([Detail](https://mdr.nims.go.jp/filesets/73b6d373-6cf1-46db-b3a5-b618f1d2e303.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/ce132720-b4d4-4ae1-9a18-9ce0a4f6a2aa/download) ([Detail](https://mdr.nims.go.jp/filesets/ce132720-b4d4-4ae1-9a18-9ce0a4f6a2aa.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2fbe5d0-36cf-4761-b60c-73de1aaa5969/download) ([Detail](https://mdr.nims.go.jp/filesets/b2fbe5d0-36cf-4761-b60c-73de1aaa5969.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/578ac51f-8a32-4595-95a5-f0fb799812b8/download) ([Detail](https://mdr.nims.go.jp/filesets/578ac51f-8a32-4595-95a5-f0fb799812b8.md))

## Id

12800173-d97c-4001-9475-c835e41049be

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-556458

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:00:02.161011Z

## Updated at

2023-05-14T09:52:32.884673Z

## Published at

2023-05-14T14:42:34.428716Z

## 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 BaCa(CO3)2 / P321 (150) / materials id 556458
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaCa(CO3)2 / P321 (150)
    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: BaCa(CO3)2
  schema: not_defined
- subject: P321 (150)
  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-556458/
  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: BaCa(CO3)2
  description: BaCa(CO3)2
  identifier: mp-556458

## Chemical composition

- identifier: mp-556458
  description: BaCa(CO3)2, Z=3

## Structure for specimen

- description: BaCa(CO3)2 / P321 (150)
  category_description: BaCa(CO3)2 / P321 (150)

## 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: 8624c403-ba7e-4014-8c46-0fc9bd7f7d22
  filename: band_structure.png
  content_type: image/png
  size: 33633
  md5: 8274c7892af422eb32e7186e54116856
- id: ad4a5f6d-1c2d-44ea-bdb8-689bb1c3c722
  filename: projected_dos.png
  content_type: image/png
  size: 27441
  md5: 14518c7e5e802028ad9a35b230de2aaa
- id: 73b6d373-6cf1-46db-b3a5-b618f1d2e303
  filename: thermal_properties.png
  content_type: image/png
  size: 28814
  md5: 60a3548dfbcd2991b0eb075096acac8c
- id: ce132720-b4d4-4ae1-9a18-9ce0a4f6a2aa
  filename: total_dos.png
  content_type: image/png
  size: 19134
  md5: 3a4decc152281adb39f0d5917f5f8a50
- id: b2fbe5d0-36cf-4761-b60c-73de1aaa5969
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24000
  md5: 7be5f2b84de07129536567cf0e6f42d4
- id: 578ac51f-8a32-4595-95a5-f0fb799812b8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1068
  md5: bdfab1fc21162cc4ac2b79db0399551f

## Thumbnail

fileset_id: 8624c403-ba7e-4014-8c46-0fc9bd7f7d22
filename: band_structure.png