# Ab-initio phonon calculation for Ca(BC)2 / I4/mcm (140) / materials id 10289

https://mdr.nims.go.jp/datasets/2e3d5218-97f0-483e-aece-a6087c575782

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/b493ca6a-284d-4a0b-bfd5-b24ed27cd04a/download) ([Detail](https://mdr.nims.go.jp/filesets/b493ca6a-284d-4a0b-bfd5-b24ed27cd04a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/aaa5d162-14af-4ff1-9cf0-7eb8a17ee3bc/download) ([Detail](https://mdr.nims.go.jp/filesets/aaa5d162-14af-4ff1-9cf0-7eb8a17ee3bc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d9499703-2f60-4c13-b68c-8d756b3e0d60/download) ([Detail](https://mdr.nims.go.jp/filesets/d9499703-2f60-4c13-b68c-8d756b3e0d60.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1348b128-08fe-4a0d-8396-9e57bea122dd/download) ([Detail](https://mdr.nims.go.jp/filesets/1348b128-08fe-4a0d-8396-9e57bea122dd.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3efeabc-e695-43e6-ad30-d3590bb54a2e/download) ([Detail](https://mdr.nims.go.jp/filesets/b3efeabc-e695-43e6-ad30-d3590bb54a2e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cc83f3d-b45e-4154-a315-3857dcef0418/download) ([Detail](https://mdr.nims.go.jp/filesets/4cc83f3d-b45e-4154-a315-3857dcef0418.md))

## Id

2e3d5218-97f0-483e-aece-a6087c575782

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-10289

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:03:32.826984Z

## Updated at

2023-05-14T09:33:35.323320Z

## Published at

2023-05-14T15:05:55.214064Z

## 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 Ca(BC)2 / I4/mcm (140) / materials id 10289
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca(BC)2 / I4/mcm (140)
    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: Ca(BC)2
  schema: not_defined
- subject: I4/mcm (140)
  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-10289/
  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: Ca(BC)2
  description: Ca(BC)2
  identifier: mp-10289

## Chemical composition

- identifier: mp-10289
  description: Ca(BC)2, Z=4

## Structure for specimen

- description: Ca(BC)2 / I4/mcm (140)
  category_description: Ca(BC)2 / I4/mcm (140)

## 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: b493ca6a-284d-4a0b-bfd5-b24ed27cd04a
  filename: band_structure.png
  content_type: image/png
  size: 75707
  md5: 716eaf858e82530168d54123b49364e7
- id: aaa5d162-14af-4ff1-9cf0-7eb8a17ee3bc
  filename: projected_dos.png
  content_type: image/png
  size: 35609
  md5: b1e2a96f3b42e7eddd2aef0602433461
- id: d9499703-2f60-4c13-b68c-8d756b3e0d60
  filename: thermal_properties.png
  content_type: image/png
  size: 27757
  md5: ddfa5f3699e5d07416c5daa27e80498c
- id: 1348b128-08fe-4a0d-8396-9e57bea122dd
  filename: total_dos.png
  content_type: image/png
  size: 25129
  md5: 2d6a128f25b25930c63244aeddf3ce2a
- id: b3efeabc-e695-43e6-ad30-d3590bb54a2e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6332
  md5: 0ba98b6a476bcee38c376286c4dc2228
- id: 4cc83f3d-b45e-4154-a315-3857dcef0418
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 860
  md5: 13de07a9f2c02b77ee2ae3128bde2637

## Thumbnail

fileset_id: b493ca6a-284d-4a0b-bfd5-b24ed27cd04a
filename: band_structure.png