# Ab-initio phonon calculation for CaN6 / Fddd (70) / materials id 676

https://mdr.nims.go.jp/datasets/40275a79-d778-4a7a-a084-0bce92a24c37

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/484b30d1-ba0e-4426-9b4d-c888338b58ad/download) ([Detail](https://mdr.nims.go.jp/filesets/484b30d1-ba0e-4426-9b4d-c888338b58ad.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2e3e984f-e697-4b3e-b80b-3a5f2a665783/download) ([Detail](https://mdr.nims.go.jp/filesets/2e3e984f-e697-4b3e-b80b-3a5f2a665783.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e58a7e9e-9dfd-42a4-b337-241cde706389/download) ([Detail](https://mdr.nims.go.jp/filesets/e58a7e9e-9dfd-42a4-b337-241cde706389.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2324b83f-6f0b-4fc5-a63b-266a2f7acb82/download) ([Detail](https://mdr.nims.go.jp/filesets/2324b83f-6f0b-4fc5-a63b-266a2f7acb82.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccfb3ddd-a408-4cc8-be05-f7299b0cfdc6/download) ([Detail](https://mdr.nims.go.jp/filesets/ccfb3ddd-a408-4cc8-be05-f7299b0cfdc6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c3d19c5-6a2f-4241-b78c-bfd2c8c67b6a/download) ([Detail](https://mdr.nims.go.jp/filesets/4c3d19c5-6a2f-4241-b78c-bfd2c8c67b6a.md))

## Id

40275a79-d778-4a7a-a084-0bce92a24c37

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-676

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:04:07.705146Z

## Updated at

2023-05-14T09:56:27.925469Z

## Published at

2023-05-14T14:54:35.461316Z

## 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 CaN6 / Fddd (70) / materials id 676
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaN6 / Fddd (70)
    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: CaN6
  schema: not_defined
- subject: Fddd (70)
  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-676/
  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: CaN6
  description: CaN6
  identifier: mp-676

## Chemical composition

- identifier: mp-676
  description: CaN6, Z=8

## Structure for specimen

- description: CaN6 / Fddd (70)
  category_description: CaN6 / Fddd (70)

## 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: 484b30d1-ba0e-4426-9b4d-c888338b58ad
  filename: band_structure.png
  content_type: image/png
  size: 31792
  md5: 493e9742066d43bff01e73591b7e8904
- id: 2e3e984f-e697-4b3e-b80b-3a5f2a665783
  filename: projected_dos.png
  content_type: image/png
  size: 22900
  md5: 8749d2aebb0c980546c4c7ee59e512c0
- id: e58a7e9e-9dfd-42a4-b337-241cde706389
  filename: thermal_properties.png
  content_type: image/png
  size: 27520
  md5: 7b2d1792a2f1d4107f8dd40f76756cf1
- id: 2324b83f-6f0b-4fc5-a63b-266a2f7acb82
  filename: total_dos.png
  content_type: image/png
  size: 18546
  md5: 8c001b45efb6a6b31e854a5546b375bf
- id: ccfb3ddd-a408-4cc8-be05-f7299b0cfdc6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 14104
  md5: 8774e37fe20f851471358b6991244bb2
- id: 4c3d19c5-6a2f-4241-b78c-bfd2c8c67b6a
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 164f734a337baf60cc80fc4693bec277

## Thumbnail

fileset_id: 484b30d1-ba0e-4426-9b4d-c888338b58ad
filename: band_structure.png