# Ab-initio phonon calculation for NbPO5 / Pnma (62) / materials id 772125

https://mdr.nims.go.jp/datasets/7217e9d6-0275-4cd6-b5c4-0137691a4dcf

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6f6c764c-5787-4f6e-864d-aa373e851b5f/download) ([Detail](https://mdr.nims.go.jp/filesets/6f6c764c-5787-4f6e-864d-aa373e851b5f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f0925ec4-4a7b-4950-b3e3-632fb9d24ec5/download) ([Detail](https://mdr.nims.go.jp/filesets/f0925ec4-4a7b-4950-b3e3-632fb9d24ec5.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f444ca85-1aca-4b42-8eec-90da244d33dd/download) ([Detail](https://mdr.nims.go.jp/filesets/f444ca85-1aca-4b42-8eec-90da244d33dd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9ecfe542-481d-4da7-8a45-22785c573109/download) ([Detail](https://mdr.nims.go.jp/filesets/9ecfe542-481d-4da7-8a45-22785c573109.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3e2bf8d-0292-4f45-8516-64d8dee4489c/download) ([Detail](https://mdr.nims.go.jp/filesets/a3e2bf8d-0292-4f45-8516-64d8dee4489c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45a5ba33-45c9-4fce-80a9-077e6b58d779/download) ([Detail](https://mdr.nims.go.jp/filesets/45a5ba33-45c9-4fce-80a9-077e6b58d779.md))

## Id

7217e9d6-0275-4cd6-b5c4-0137691a4dcf

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-772125

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:42:56.594246Z

## Updated at

2023-05-14T10:02:37.066992Z

## Published at

2023-05-14T14:53:40.050696Z

## 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 NbPO5 / Pnma (62) / materials id 772125
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NbPO5 / Pnma (62)
    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: NbPO5
  schema: not_defined
- subject: Pnma (62)
  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-772125/
  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: NbPO5
  description: NbPO5
  identifier: mp-772125

## Chemical composition

- identifier: mp-772125
  description: NbPO5, Z=4

## Structure for specimen

- description: NbPO5 / Pnma (62)
  category_description: NbPO5 / Pnma (62)

## 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: 6f6c764c-5787-4f6e-864d-aa373e851b5f
  filename: band_structure.png
  content_type: image/png
  size: 87101
  md5: 0e7afd833116e3b64d90655adf94f37b
- id: f0925ec4-4a7b-4950-b3e3-632fb9d24ec5
  filename: projected_dos.png
  content_type: image/png
  size: 56342
  md5: ba329b6bd94c66a81dd647a25950a91c
- id: f444ca85-1aca-4b42-8eec-90da244d33dd
  filename: thermal_properties.png
  content_type: image/png
  size: 27684
  md5: a77b42bf642d77b1c5cbb81ac436fddf
- id: 9ecfe542-481d-4da7-8a45-22785c573109
  filename: total_dos.png
  content_type: image/png
  size: 28061
  md5: 6f9d78930f65d87fda8ff365d1e925d0
- id: a3e2bf8d-0292-4f45-8516-64d8dee4489c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 29544
  md5: 6b8b320dc47e1a41a227ec4b612a2597
- id: 45a5ba33-45c9-4fce-80a9-077e6b58d779
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 996
  md5: 80f6f58bcb0052f403284a2b761c874e

## Thumbnail

fileset_id: 6f6c764c-5787-4f6e-864d-aa373e851b5f
filename: band_structure.png