# Ab-initio phonon calculation for NaErO2 / C2/c (15) / materials id 5586

https://mdr.nims.go.jp/datasets/d346021d-73e5-4f4a-8fa0-ab6065f62897

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/9e384b2a-3c45-4dc8-b9cb-6a11eab8008b/download) ([Detail](https://mdr.nims.go.jp/filesets/9e384b2a-3c45-4dc8-b9cb-6a11eab8008b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/86d713b3-fb74-49ff-9b62-03dff0ea4b48/download) ([Detail](https://mdr.nims.go.jp/filesets/86d713b3-fb74-49ff-9b62-03dff0ea4b48.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/82976a10-6eae-46e6-8f18-601a7e166b92/download) ([Detail](https://mdr.nims.go.jp/filesets/82976a10-6eae-46e6-8f18-601a7e166b92.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/eec22d14-151a-47ed-9be3-9e9ba545c873/download) ([Detail](https://mdr.nims.go.jp/filesets/eec22d14-151a-47ed-9be3-9e9ba545c873.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/513bf606-0594-47b1-a5d4-4eb138dbfb24/download) ([Detail](https://mdr.nims.go.jp/filesets/513bf606-0594-47b1-a5d4-4eb138dbfb24.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1e730a9-d737-4794-8033-abc1eba9bfa6/download) ([Detail](https://mdr.nims.go.jp/filesets/a1e730a9-d737-4794-8033-abc1eba9bfa6.md))

## Id

d346021d-73e5-4f4a-8fa0-ab6065f62897

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-5586

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:10:48.559151Z

## Updated at

2023-05-14T09:57:28.272550Z

## Published at

2023-05-14T14:44:06.025955Z

## 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 NaErO2 / C2/c (15) / materials id 5586
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaErO2 / C2/c (15)
    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: NaErO2
  schema: not_defined
- subject: C2/c (15)
  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-5586/
  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: NaErO2
  description: NaErO2
  identifier: mp-5586

## Chemical composition

- identifier: mp-5586
  description: NaErO2, Z=8

## Structure for specimen

- description: NaErO2 / C2/c (15)
  category_description: NaErO2 / C2/c (15)

## 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: 9e384b2a-3c45-4dc8-b9cb-6a11eab8008b
  filename: band_structure.png
  content_type: image/png
  size: 100604
  md5: 0d98dc9c78b54d7ed7c263c7d526ffce
- id: 86d713b3-fb74-49ff-9b62-03dff0ea4b48
  filename: projected_dos.png
  content_type: image/png
  size: 50326
  md5: bedf0042e46eefadcd1633ce12a81d11
- id: 82976a10-6eae-46e6-8f18-601a7e166b92
  filename: thermal_properties.png
  content_type: image/png
  size: 27767
  md5: e8fb3d78b7fa072b71f939efa8168864
- id: eec22d14-151a-47ed-9be3-9e9ba545c873
  filename: total_dos.png
  content_type: image/png
  size: 26518
  md5: 378372a006a458f3f31e56641382419b
- id: 513bf606-0594-47b1-a5d4-4eb138dbfb24
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33156
  md5: 80fe22625b1db68c4baf1657d7d34d00
- id: a1e730a9-d737-4794-8033-abc1eba9bfa6
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 924
  md5: f0cfaed6cdc0e076ee51f508baeb3387

## Thumbnail

fileset_id: 9e384b2a-3c45-4dc8-b9cb-6a11eab8008b
filename: band_structure.png