# Ab-initio phonon calculation for CaC2 / C2/m (12) / materials id 917

https://mdr.nims.go.jp/datasets/43b7cd77-f6a4-477b-9dd1-cdd522848a9c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f2992068-7cc5-498f-82a4-741de92f87f5/download) ([Detail](https://mdr.nims.go.jp/filesets/f2992068-7cc5-498f-82a4-741de92f87f5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d4043914-4139-4a0d-b182-619b72784a73/download) ([Detail](https://mdr.nims.go.jp/filesets/d4043914-4139-4a0d-b182-619b72784a73.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/67cfbc96-dac4-4bd0-952e-1d0cfdb5067a/download) ([Detail](https://mdr.nims.go.jp/filesets/67cfbc96-dac4-4bd0-952e-1d0cfdb5067a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/181b71c2-ce2e-42f2-ab33-2e813e86fd69/download) ([Detail](https://mdr.nims.go.jp/filesets/181b71c2-ce2e-42f2-ab33-2e813e86fd69.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1b86ad4-b069-437d-8019-fe0c4136ec05/download) ([Detail](https://mdr.nims.go.jp/filesets/b1b86ad4-b069-437d-8019-fe0c4136ec05.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8652da74-2fbe-41f0-903d-118e318bae1d/download) ([Detail](https://mdr.nims.go.jp/filesets/8652da74-2fbe-41f0-903d-118e318bae1d.md))

## Id

43b7cd77-f6a4-477b-9dd1-cdd522848a9c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-917

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:02:17.449588Z

## Updated at

2023-05-14T09:58:58.584516Z

## Published at

2023-05-14T15:00:54.406735Z

## 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 CaC2 / C2/m (12) / materials id 917
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaC2 / 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: CaC2
  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-917/
  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: CaC2
  description: CaC2
  identifier: mp-917

## Chemical composition

- identifier: mp-917
  description: CaC2, Z=4

## Structure for specimen

- description: CaC2 / C2/m (12)
  category_description: CaC2 / 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: f2992068-7cc5-498f-82a4-741de92f87f5
  filename: band_structure.png
  content_type: image/png
  size: 39468
  md5: 52fc9c4f1ee29fa6acc8576f530e0f00
- id: d4043914-4139-4a0d-b182-619b72784a73
  filename: projected_dos.png
  content_type: image/png
  size: 36435
  md5: e9238a12eb4c35e68a1f92a3366c7cc0
- id: 67cfbc96-dac4-4bd0-952e-1d0cfdb5067a
  filename: thermal_properties.png
  content_type: image/png
  size: 26522
  md5: 835b202a871fb96bc3ba89acf0352b67
- id: 181b71c2-ce2e-42f2-ab33-2e813e86fd69
  filename: total_dos.png
  content_type: image/png
  size: 20959
  md5: 47164663ffc66a64070cc61d897970c0
- id: b1b86ad4-b069-437d-8019-fe0c4136ec05
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16056
  md5: 4a0fe7cb54272fcf284764f7574cf043
- id: 8652da74-2fbe-41f0-903d-118e318bae1d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 820
  md5: ee73be521e058a67cab05c0b1a8a9048

## Thumbnail

fileset_id: f2992068-7cc5-498f-82a4-741de92f87f5
filename: band_structure.png