# Ab-initio phonon calculation for Ca3AsN / Pm-3m (221) / materials id 7223

https://mdr.nims.go.jp/datasets/0d85a353-f0b5-4044-a8e5-d7b37fdef2d7

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/bd05941c-6fd4-4c16-9ffe-57b21aa1c68b/download) ([Detail](https://mdr.nims.go.jp/filesets/bd05941c-6fd4-4c16-9ffe-57b21aa1c68b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/763422f8-c96e-4a1c-9dc8-54f6de435fc9/download) ([Detail](https://mdr.nims.go.jp/filesets/763422f8-c96e-4a1c-9dc8-54f6de435fc9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/316315b2-c716-4e52-a69f-1dc0930b415b/download) ([Detail](https://mdr.nims.go.jp/filesets/316315b2-c716-4e52-a69f-1dc0930b415b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/dbd93cd1-f771-4dba-add9-00301900f0da/download) ([Detail](https://mdr.nims.go.jp/filesets/dbd93cd1-f771-4dba-add9-00301900f0da.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/936c387f-0489-429a-a935-2a8e4db189ca/download) ([Detail](https://mdr.nims.go.jp/filesets/936c387f-0489-429a-a935-2a8e4db189ca.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/155fae91-a16e-4fea-9a41-76b67b4ffa03/download) ([Detail](https://mdr.nims.go.jp/filesets/155fae91-a16e-4fea-9a41-76b67b4ffa03.md))

## Id

0d85a353-f0b5-4044-a8e5-d7b37fdef2d7

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-7223

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:15:24.469729Z

## Updated at

2023-05-14T09:53:20.993223Z

## Published at

2023-05-14T14:56:27.079183Z

## 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 Ca3AsN / Pm-3m (221) / materials id 7223
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca3AsN / Pm-3m (221)
    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: Ca3AsN
  schema: not_defined
- subject: Pm-3m (221)
  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-7223/
  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: Ca3AsN
  description: Ca3AsN
  identifier: mp-7223

## Chemical composition

- identifier: mp-7223
  description: Ca3AsN, Z=1

## Structure for specimen

- description: Ca3AsN / Pm-3m (221)
  category_description: Ca3AsN / Pm-3m (221)

## 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: bd05941c-6fd4-4c16-9ffe-57b21aa1c68b
  filename: band_structure.png
  content_type: image/png
  size: 48617
  md5: 70252b9ffe38a3dededa93118c4eb251
- id: 763422f8-c96e-4a1c-9dc8-54f6de435fc9
  filename: projected_dos.png
  content_type: image/png
  size: 31125
  md5: 5fb47b9b57ddfc0c58a6051a405bfecc
- id: 316315b2-c716-4e52-a69f-1dc0930b415b
  filename: thermal_properties.png
  content_type: image/png
  size: 26135
  md5: a3ca8fb569caf774acfcc9244a8607fb
- id: dbd93cd1-f771-4dba-add9-00301900f0da
  filename: total_dos.png
  content_type: image/png
  size: 21703
  md5: 4351767e00b5dee237dc603f4ecebfaa
- id: 936c387f-0489-429a-a935-2a8e4db189ca
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3384
  md5: '01021978f912b20dfdd72168b5d7febe'
- id: 155fae91-a16e-4fea-9a41-76b67b4ffa03
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 752
  md5: a68f68a73df30312c71d964565190034

## Thumbnail

fileset_id: bd05941c-6fd4-4c16-9ffe-57b21aa1c68b
filename: band_structure.png