# Ab-initio phonon calculation for LaNbO4 / C2/c (15) / materials id 542724

https://mdr.nims.go.jp/datasets/f2f8367a-d7e9-4e36-8450-696b351a1bf0

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1f2afca4-5d2a-4e9c-a61e-4af543b4958b/download) ([Detail](https://mdr.nims.go.jp/filesets/1f2afca4-5d2a-4e9c-a61e-4af543b4958b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/18286120-dd15-465d-9eb8-56c2423948c1/download) ([Detail](https://mdr.nims.go.jp/filesets/18286120-dd15-465d-9eb8-56c2423948c1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fbd812de-4675-4b43-ac54-2ead57e06cdc/download) ([Detail](https://mdr.nims.go.jp/filesets/fbd812de-4675-4b43-ac54-2ead57e06cdc.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d71ed601-743a-40a8-92e2-169bdbe087e7/download) ([Detail](https://mdr.nims.go.jp/filesets/d71ed601-743a-40a8-92e2-169bdbe087e7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/563b75e0-e538-430d-a60a-e6252593d7f2/download) ([Detail](https://mdr.nims.go.jp/filesets/563b75e0-e538-430d-a60a-e6252593d7f2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0c2a92e-c197-40ad-9fb2-ecaccc7c0d39/download) ([Detail](https://mdr.nims.go.jp/filesets/d0c2a92e-c197-40ad-9fb2-ecaccc7c0d39.md))

## Id

f2f8367a-d7e9-4e36-8450-696b351a1bf0

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-542724

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:43:14.885631Z

## Updated at

2023-05-14T09:47:36.000156Z

## Published at

2023-05-14T14:53:07.144084Z

## 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 LaNbO4 / C2/c (15) / materials id 542724
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LaNbO4 / 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: LaNbO4
  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-542724/
  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: LaNbO4
  description: LaNbO4
  identifier: mp-542724

## Chemical composition

- identifier: mp-542724
  description: LaNbO4, Z=4

## Structure for specimen

- description: LaNbO4 / C2/c (15)
  category_description: LaNbO4 / 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: 1f2afca4-5d2a-4e9c-a61e-4af543b4958b
  filename: band_structure.png
  content_type: image/png
  size: 84991
  md5: 5e18e762ec5993231da2378e6c92fcea
- id: 18286120-dd15-465d-9eb8-56c2423948c1
  filename: projected_dos.png
  content_type: image/png
  size: 48717
  md5: 8904fb45f93c9223cfaaf273f0738f2a
- id: fbd812de-4675-4b43-ac54-2ead57e06cdc
  filename: thermal_properties.png
  content_type: image/png
  size: 26936
  md5: cc85979dc0b451da244c173ccd009e0f
- id: d71ed601-743a-40a8-92e2-169bdbe087e7
  filename: total_dos.png
  content_type: image/png
  size: 25605
  md5: fc8d4a1d66303f5f76d2ffe9dd602b94
- id: 563b75e0-e538-430d-a60a-e6252593d7f2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29332
  md5: 4fb1178ea224a4b5f84b8b5c04cb01a7
- id: d0c2a92e-c197-40ad-9fb2-ecaccc7c0d39
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 56ad15130b3441e2da1ebb1bef74b5d9

## Thumbnail

fileset_id: 1f2afca4-5d2a-4e9c-a61e-4af543b4958b
filename: band_structure.png