# Ab-initio phonon calculation for NaPrTiNbO6F / P4_122 (91) / materials id 42897

https://mdr.nims.go.jp/datasets/bd15301c-6116-41a9-91d5-eb155fd14ce9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a4b5c066-a11d-4129-abf5-b290e6bbe4b9/download) ([Detail](https://mdr.nims.go.jp/filesets/a4b5c066-a11d-4129-abf5-b290e6bbe4b9.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0011af57-722a-4058-ab94-594c2f9ff9fc/download) ([Detail](https://mdr.nims.go.jp/filesets/0011af57-722a-4058-ab94-594c2f9ff9fc.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/43a8903e-4618-4bfa-b77d-7f43d637ad5e/download) ([Detail](https://mdr.nims.go.jp/filesets/43a8903e-4618-4bfa-b77d-7f43d637ad5e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/eb9c901f-5f47-4197-a992-7f422ea72a5d/download) ([Detail](https://mdr.nims.go.jp/filesets/eb9c901f-5f47-4197-a992-7f422ea72a5d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82c2a49b-c97b-42f2-8732-a644476f4ee8/download) ([Detail](https://mdr.nims.go.jp/filesets/82c2a49b-c97b-42f2-8732-a644476f4ee8.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa58a8a0-c8ee-450e-9fa8-75acb40808d1/download) ([Detail](https://mdr.nims.go.jp/filesets/fa58a8a0-c8ee-450e-9fa8-75acb40808d1.md))

## Id

bd15301c-6116-41a9-91d5-eb155fd14ce9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-42897

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:28:18.073977Z

## Updated at

2023-05-14T09:50:46.973278Z

## Published at

2023-05-14T14:38:59.350787Z

## 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 NaPrTiNbO6F / P4_122 (91) / materials id
    42897
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaPrTiNbO6F / P4_122 (91)
    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: NaPrTiNbO6F
  schema: not_defined
- subject: P4_122 (91)
  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-42897/
  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: NaPrTiNbO6F
  description: NaPrTiNbO6F
  identifier: mp-42897

## Chemical composition

- identifier: mp-42897
  description: NaPrTiNbO6F, Z=4

## Structure for specimen

- description: NaPrTiNbO6F / P4_122 (91)
  category_description: NaPrTiNbO6F / P4_122 (91)

## 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: a4b5c066-a11d-4129-abf5-b290e6bbe4b9
  filename: band_structure.png
  content_type: image/png
  size: 107166
  md5: 6292fcbc331efc79d48a1a2d0bbe009f
- id: 0011af57-722a-4058-ab94-594c2f9ff9fc
  filename: projected_dos.png
  content_type: image/png
  size: 71835
  md5: 89022692667d7907da878557e7745e29
- id: 43a8903e-4618-4bfa-b77d-7f43d637ad5e
  filename: thermal_properties.png
  content_type: image/png
  size: 26438
  md5: eb170d1e83a51a61760853cf9cb1d970
- id: eb9c901f-5f47-4197-a992-7f422ea72a5d
  filename: total_dos.png
  content_type: image/png
  size: 27913
  md5: 8e017d1587d217bd36a314be07773ab6
- id: 82c2a49b-c97b-42f2-8732-a644476f4ee8
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17756
  md5: d7521584ef97f81dd5a8624d21ffbb51
- id: fa58a8a0-c8ee-450e-9fa8-75acb40808d1
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1120
  md5: e333ece62b2e5a1b4e6f711fecf41a71

## Thumbnail

fileset_id: a4b5c066-a11d-4129-abf5-b290e6bbe4b9
filename: band_structure.png