# Ab-initio phonon calculation for Zr4N2O5 / I4cm (108) / materials id 758272

https://mdr.nims.go.jp/datasets/9b7a4314-b481-40f3-93ab-8b49a2a03ff3

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e0c79ecf-8d81-4c7b-8440-ac8713e472d6/download) ([Detail](https://mdr.nims.go.jp/filesets/e0c79ecf-8d81-4c7b-8440-ac8713e472d6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f84a6253-483e-45e9-a77e-7506d808ec96/download) ([Detail](https://mdr.nims.go.jp/filesets/f84a6253-483e-45e9-a77e-7506d808ec96.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/245b1685-6eaf-4ef1-b56d-5ffa7f758c6e/download) ([Detail](https://mdr.nims.go.jp/filesets/245b1685-6eaf-4ef1-b56d-5ffa7f758c6e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/5d2e75f3-9229-46d1-bdb2-7c320802ec31/download) ([Detail](https://mdr.nims.go.jp/filesets/5d2e75f3-9229-46d1-bdb2-7c320802ec31.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb353208-484e-4ffa-b127-b7265cbc36cf/download) ([Detail](https://mdr.nims.go.jp/filesets/bb353208-484e-4ffa-b127-b7265cbc36cf.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cfbd353-086a-4e19-a873-7ee702fee562/download) ([Detail](https://mdr.nims.go.jp/filesets/1cfbd353-086a-4e19-a873-7ee702fee562.md))

## Id

9b7a4314-b481-40f3-93ab-8b49a2a03ff3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-758272

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:31:36.691924Z

## Updated at

2023-05-14T09:59:01.362274Z

## Published at

2023-05-14T14:58:18.433015Z

## 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 Zr4N2O5 / I4cm (108) / materials id 758272
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Zr4N2O5 / I4cm (108)
    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: Zr4N2O5
  schema: not_defined
- subject: I4cm (108)
  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-758272/
  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: Zr4N2O5
  description: Zr4N2O5
  identifier: mp-758272

## Chemical composition

- identifier: mp-758272
  description: Zr4N2O5, Z=8

## Structure for specimen

- description: Zr4N2O5 / I4cm (108)
  category_description: Zr4N2O5 / I4cm (108)

## 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: e0c79ecf-8d81-4c7b-8440-ac8713e472d6
  filename: band_structure.png
  content_type: image/png
  size: 96199
  md5: f3be758d4ad1d9caaaca8e957ef701a3
- id: f84a6253-483e-45e9-a77e-7506d808ec96
  filename: projected_dos.png
  content_type: image/png
  size: 69763
  md5: 2e92b19f0d634264c96a1b0fb5e9df2c
- id: 245b1685-6eaf-4ef1-b56d-5ffa7f758c6e
  filename: thermal_properties.png
  content_type: image/png
  size: 29680
  md5: a6518657f157064b859abc5b0a966540
- id: 5d2e75f3-9229-46d1-bdb2-7c320802ec31
  filename: total_dos.png
  content_type: image/png
  size: 26944
  md5: 2d342f5d2d95cabc56e25baaca2325fb
- id: bb353208-484e-4ffa-b127-b7265cbc36cf
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36576
  md5: 053cf5ba9767cd89aa98dce60b6c49ce
- id: 1cfbd353-086a-4e19-a873-7ee702fee562
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1284
  md5: 25e279ca4abc474800146dbaa56bd403

## Thumbnail

fileset_id: e0c79ecf-8d81-4c7b-8440-ac8713e472d6
filename: band_structure.png