# Ab-initio phonon calculation for Nd2C(NO)2 / P-3m1 (164) / materials id 9498

https://mdr.nims.go.jp/datasets/5f3298f8-d47a-493e-ac9c-e4f005d4a967

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3fefae34-a5ba-4dd9-aa89-ff4f837c8849/download) ([Detail](https://mdr.nims.go.jp/filesets/3fefae34-a5ba-4dd9-aa89-ff4f837c8849.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/11b54f3d-0409-4cda-a12b-f7286e77a439/download) ([Detail](https://mdr.nims.go.jp/filesets/11b54f3d-0409-4cda-a12b-f7286e77a439.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1459fa2a-d605-4cc6-b971-0c04305c0d6e/download) ([Detail](https://mdr.nims.go.jp/filesets/1459fa2a-d605-4cc6-b971-0c04305c0d6e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e8daf950-dba1-46cf-93fd-f6ca9d68e8e5/download) ([Detail](https://mdr.nims.go.jp/filesets/e8daf950-dba1-46cf-93fd-f6ca9d68e8e5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8675949a-e7b2-4833-9466-a6c899ae1583/download) ([Detail](https://mdr.nims.go.jp/filesets/8675949a-e7b2-4833-9466-a6c899ae1583.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd72748f-31e9-4125-bf14-8a2bbc96bd48/download) ([Detail](https://mdr.nims.go.jp/filesets/dd72748f-31e9-4125-bf14-8a2bbc96bd48.md))

## Id

5f3298f8-d47a-493e-ac9c-e4f005d4a967

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9498

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:04:26.764154Z

## Updated at

2023-05-14T10:00:56.671305Z

## Published at

2023-05-14T15:01:08.542883Z

## 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 Nd2C(NO)2 / P-3m1 (164) / materials id 9498
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Nd2C(NO)2 / P-3m1 (164)
    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: Nd2C(NO)2
  schema: not_defined
- subject: P-3m1 (164)
  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-9498/
  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: Nd2C(NO)2
  description: Nd2C(NO)2
  identifier: mp-9498

## Chemical composition

- identifier: mp-9498
  description: Nd2C(NO)2, Z=1

## Structure for specimen

- description: Nd2C(NO)2 / P-3m1 (164)
  category_description: Nd2C(NO)2 / P-3m1 (164)

## 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: 3fefae34-a5ba-4dd9-aa89-ff4f837c8849
  filename: band_structure.png
  content_type: image/png
  size: 35630
  md5: 7c54db7f2feb9d84fa2d7459543f54a8
- id: 11b54f3d-0409-4cda-a12b-f7286e77a439
  filename: projected_dos.png
  content_type: image/png
  size: 25266
  md5: 8e02d2c45079aaa1bbaa176bc6a19d67
- id: 1459fa2a-d605-4cc6-b971-0c04305c0d6e
  filename: thermal_properties.png
  content_type: image/png
  size: 27199
  md5: a34daa05a6452e82a64b8d3f3ed472b2
- id: e8daf950-dba1-46cf-93fd-f6ca9d68e8e5
  filename: total_dos.png
  content_type: image/png
  size: 17627
  md5: 0f0bc774276cca5773bcf9444f388f67
- id: 8675949a-e7b2-4833-9466-a6c899ae1583
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11072
  md5: 42c23e124ad6f5c462a6b26562e5e8b7
- id: dd72748f-31e9-4125-bf14-8a2bbc96bd48
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 808
  md5: 5b1e57acc345ee7543e9d7af41244535

## Thumbnail

fileset_id: 3fefae34-a5ba-4dd9-aa89-ff4f837c8849
filename: band_structure.png