# Ab-initio phonon calculation for K3Nb3(BO6)2 / P31m (157) / materials id 558828

https://mdr.nims.go.jp/datasets/5b679777-2bfe-4207-a548-8f5575437922

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/c7aed9d0-f744-48ae-976e-766835d91a55/download) ([Detail](https://mdr.nims.go.jp/filesets/c7aed9d0-f744-48ae-976e-766835d91a55.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0cdba608-1c8d-4820-80c0-d9bca6297732/download) ([Detail](https://mdr.nims.go.jp/filesets/0cdba608-1c8d-4820-80c0-d9bca6297732.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4dce29a0-5cf5-4dcf-8b02-3eed4ae6f52c/download) ([Detail](https://mdr.nims.go.jp/filesets/4dce29a0-5cf5-4dcf-8b02-3eed4ae6f52c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2b3163aa-258c-42b2-a992-913fcf9502c8/download) ([Detail](https://mdr.nims.go.jp/filesets/2b3163aa-258c-42b2-a992-913fcf9502c8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ed0e68f-456a-40bd-ae22-97de4e41bfe0/download) ([Detail](https://mdr.nims.go.jp/filesets/7ed0e68f-456a-40bd-ae22-97de4e41bfe0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5e487f2-9ee9-43fa-b080-7ec4d9b90ac4/download) ([Detail](https://mdr.nims.go.jp/filesets/c5e487f2-9ee9-43fa-b080-7ec4d9b90ac4.md))

## Id

5b679777-2bfe-4207-a548-8f5575437922

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558828

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:11:44.258344Z

## Updated at

2023-05-14T09:57:46.438820Z

## Published at

2023-05-14T14:44:13.018397Z

## 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 K3Nb3(BO6)2 / P31m (157) / materials id
    558828
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3Nb3(BO6)2 / P31m (157)
    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: K3Nb3(BO6)2
  schema: not_defined
- subject: P31m (157)
  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-558828/
  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: K3Nb3(BO6)2
  description: K3Nb3(BO6)2
  identifier: mp-558828

## Chemical composition

- identifier: mp-558828
  description: K3Nb3(BO6)2, Z=1

## Structure for specimen

- description: K3Nb3(BO6)2 / P31m (157)
  category_description: K3Nb3(BO6)2 / P31m (157)

## 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: c7aed9d0-f744-48ae-976e-766835d91a55
  filename: band_structure.png
  content_type: image/png
  size: 75090
  md5: 67f68901737e8975361b2a283b133bfd
- id: 0cdba608-1c8d-4820-80c0-d9bca6297732
  filename: projected_dos.png
  content_type: image/png
  size: 35116
  md5: 839a8faf644e5bd2709ac99801aaf555
- id: 4dce29a0-5cf5-4dcf-8b02-3eed4ae6f52c
  filename: thermal_properties.png
  content_type: image/png
  size: 29664
  md5: bd2cdf7bf0421e8013c9e2cba178b926
- id: 2b3163aa-258c-42b2-a992-913fcf9502c8
  filename: total_dos.png
  content_type: image/png
  size: 23566
  md5: e96759298faf78e28c50c7d936090974
- id: 7ed0e68f-456a-40bd-ae22-97de4e41bfe0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17860
  md5: 232abfb898d0f40272055e4d84b57a1b
- id: c5e487f2-9ee9-43fa-b080-7ec4d9b90ac4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 984
  md5: 871a2beb1518772fb245314f9e02e3e5

## Thumbnail

fileset_id: c7aed9d0-f744-48ae-976e-766835d91a55
filename: band_structure.png