# Ab-initio phonon calculation for Na4UC3O11 / P-3c1 (165) / materials id 6046

https://mdr.nims.go.jp/datasets/d0701127-c62e-4728-8bfa-6a681423d458

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/25e6dc1a-0f0f-4720-81c9-9b1b7814012d/download) ([Detail](https://mdr.nims.go.jp/filesets/25e6dc1a-0f0f-4720-81c9-9b1b7814012d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4f2de6b1-d7df-4d3d-ad81-776b28423734/download) ([Detail](https://mdr.nims.go.jp/filesets/4f2de6b1-d7df-4d3d-ad81-776b28423734.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/82939fa1-d22b-4e3b-b3cd-7d8785e57358/download) ([Detail](https://mdr.nims.go.jp/filesets/82939fa1-d22b-4e3b-b3cd-7d8785e57358.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0d886fbf-427f-415d-bc9d-be76c18966f2/download) ([Detail](https://mdr.nims.go.jp/filesets/0d886fbf-427f-415d-bc9d-be76c18966f2.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b14970b-4ed5-4028-ba81-44549bdd070d/download) ([Detail](https://mdr.nims.go.jp/filesets/9b14970b-4ed5-4028-ba81-44549bdd070d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49c80e90-fda0-4d13-a975-2110ef040054/download) ([Detail](https://mdr.nims.go.jp/filesets/49c80e90-fda0-4d13-a975-2110ef040054.md))

## Id

d0701127-c62e-4728-8bfa-6a681423d458

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6046

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:44:50.307434Z

## Updated at

2023-05-14T09:46:22.997241Z

## Published at

2023-05-14T15:14:31.863545Z

## 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 Na4UC3O11 / P-3c1 (165) / materials id 6046
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na4UC3O11 / P-3c1 (165)
    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: Na4UC3O11
  schema: not_defined
- subject: P-3c1 (165)
  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-6046/
  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: Na4UC3O11
  description: Na4UC3O11
  identifier: mp-6046

## Chemical composition

- identifier: mp-6046
  description: Na4UC3O11, Z=4

## Structure for specimen

- description: Na4UC3O11 / P-3c1 (165)
  category_description: Na4UC3O11 / P-3c1 (165)

## 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: 25e6dc1a-0f0f-4720-81c9-9b1b7814012d
  filename: band_structure.png
  content_type: image/png
  size: 28434
  md5: fee571e3b9a30f398de94b98c414dfe3
- id: 4f2de6b1-d7df-4d3d-ad81-776b28423734
  filename: projected_dos.png
  content_type: image/png
  size: 26306
  md5: 02c9d538140f168761708bab83134391
- id: 82939fa1-d22b-4e3b-b3cd-7d8785e57358
  filename: thermal_properties.png
  content_type: image/png
  size: 28833
  md5: 033f571aa3acdd1702c980108c11c79a
- id: 0d886fbf-427f-415d-bc9d-be76c18966f2
  filename: total_dos.png
  content_type: image/png
  size: 20304
  md5: 76f541bc1cfcf7915eda900e780eca0b
- id: 9b14970b-4ed5-4028-ba81-44549bdd070d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 35076
  md5: 5a6d0776b54e519042e9fdd380d83109
- id: 49c80e90-fda0-4d13-a975-2110ef040054
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1272
  md5: a4e8dcea8abf044429788cd7dd8ca9b0

## Thumbnail

fileset_id: 25e6dc1a-0f0f-4720-81c9-9b1b7814012d
filename: band_structure.png