# Ab-initio phonon calculation for La2Si4CN6 / Pnma (62) / materials id 866650

https://mdr.nims.go.jp/datasets/02f533a8-9673-4420-afff-c894a1b0289f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/4ead0137-64b9-4f49-ac9b-98367184fa1f/download) ([Detail](https://mdr.nims.go.jp/filesets/4ead0137-64b9-4f49-ac9b-98367184fa1f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/629c7ee7-bb2d-46dc-b847-ca93cf5c452a/download) ([Detail](https://mdr.nims.go.jp/filesets/629c7ee7-bb2d-46dc-b847-ca93cf5c452a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1d6de0e2-f866-4808-b59b-4c8fc1265497/download) ([Detail](https://mdr.nims.go.jp/filesets/1d6de0e2-f866-4808-b59b-4c8fc1265497.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4335cd50-2a83-46a2-9645-b6575fbfb208/download) ([Detail](https://mdr.nims.go.jp/filesets/4335cd50-2a83-46a2-9645-b6575fbfb208.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f1b0c11-f746-4b90-acfe-847c06fd76ad/download) ([Detail](https://mdr.nims.go.jp/filesets/3f1b0c11-f746-4b90-acfe-847c06fd76ad.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8615d0c-0a18-4e85-bcb4-51a839671b65/download) ([Detail](https://mdr.nims.go.jp/filesets/d8615d0c-0a18-4e85-bcb4-51a839671b65.md))

## Id

02f533a8-9673-4420-afff-c894a1b0289f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-866650

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:57:40.783287Z

## Updated at

2023-05-14T09:41:52.558744Z

## Published at

2023-05-14T15:00:29.447731Z

## 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 La2Si4CN6 / Pnma (62) / materials id 866650
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for La2Si4CN6 / Pnma (62)
    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: La2Si4CN6
  schema: not_defined
- subject: Pnma (62)
  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-866650/
  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: La2Si4CN6
  description: La2Si4CN6
  identifier: mp-866650

## Chemical composition

- identifier: mp-866650
  description: La2Si4CN6, Z=4

## Structure for specimen

- description: La2Si4CN6 / Pnma (62)
  category_description: La2Si4CN6 / Pnma (62)

## 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: 4ead0137-64b9-4f49-ac9b-98367184fa1f
  filename: band_structure.png
  content_type: image/png
  size: 113009
  md5: c6f0df6fba9562a6fd900d5cad7d605e
- id: 629c7ee7-bb2d-46dc-b847-ca93cf5c452a
  filename: projected_dos.png
  content_type: image/png
  size: 48908
  md5: f88c781aeff13eb67bbf885294e589e4
- id: 1d6de0e2-f866-4808-b59b-4c8fc1265497
  filename: thermal_properties.png
  content_type: image/png
  size: 30046
  md5: 77335219a32ac5d34a0da48a7b0b3d5d
- id: 4335cd50-2a83-46a2-9645-b6575fbfb208
  filename: total_dos.png
  content_type: image/png
  size: 27775
  md5: 1bc54eea5304385ca2b55c5367a9df96
- id: 3f1b0c11-f746-4b90-acfe-847c06fd76ad
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 48860
  md5: 9d5cafaf9217da3220cf4fa84adddd90
- id: d8615d0c-0a18-4e85-bcb4-51a839671b65
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1176
  md5: 0025a8bd0917b27f765b3398b401974a

## Thumbnail

fileset_id: 4ead0137-64b9-4f49-ac9b-98367184fa1f
filename: band_structure.png