# Ab-initio phonon calculation for K3NO4 / Pnma (62) / materials id 28202

https://mdr.nims.go.jp/datasets/9bf47ed7-2fe6-421d-a276-ef6fa19dc12f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/264427f3-dbc1-4083-b345-85c0ba472ce5/download) ([Detail](https://mdr.nims.go.jp/filesets/264427f3-dbc1-4083-b345-85c0ba472ce5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/5e10567e-3470-4e24-9993-7d6162004c7b/download) ([Detail](https://mdr.nims.go.jp/filesets/5e10567e-3470-4e24-9993-7d6162004c7b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/78ab304e-9e0b-4342-b583-03ce07c205a9/download) ([Detail](https://mdr.nims.go.jp/filesets/78ab304e-9e0b-4342-b583-03ce07c205a9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/cb345d4b-013b-4638-98ad-033ca6a498a6/download) ([Detail](https://mdr.nims.go.jp/filesets/cb345d4b-013b-4638-98ad-033ca6a498a6.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ced69b3-c9c3-4736-a526-d80dad358551/download) ([Detail](https://mdr.nims.go.jp/filesets/1ced69b3-c9c3-4736-a526-d80dad358551.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffc93fa6-7527-4164-ae86-026225b13b96/download) ([Detail](https://mdr.nims.go.jp/filesets/ffc93fa6-7527-4164-ae86-026225b13b96.md))

## Id

9bf47ed7-2fe6-421d-a276-ef6fa19dc12f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28202

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:58:36.807008Z

## Updated at

2023-05-14T09:47:09.306588Z

## Published at

2023-05-14T14:50:01.513067Z

## 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 K3NO4 / Pnma (62) / materials id 28202
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3NO4 / 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: K3NO4
  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-28202/
  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: K3NO4
  description: K3NO4
  identifier: mp-28202

## Chemical composition

- identifier: mp-28202
  description: K3NO4, Z=4

## Structure for specimen

- description: K3NO4 / Pnma (62)
  category_description: K3NO4 / 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: 264427f3-dbc1-4083-b345-85c0ba472ce5
  filename: band_structure.png
  content_type: image/png
  size: 54037
  md5: 292c65a2fe4a7b26f8e6cb0623cd4336
- id: 5e10567e-3470-4e24-9993-7d6162004c7b
  filename: projected_dos.png
  content_type: image/png
  size: 39092
  md5: 397e6a153982cba8ee58522788b5f8d0
- id: 78ab304e-9e0b-4342-b583-03ce07c205a9
  filename: thermal_properties.png
  content_type: image/png
  size: 28341
  md5: 8a3063950d64a9621a3cb647703e0629
- id: cb345d4b-013b-4638-98ad-033ca6a498a6
  filename: total_dos.png
  content_type: image/png
  size: 22004
  md5: df52fd30814744ad4c04102b9f54cc0d
- id: 1ced69b3-c9c3-4736-a526-d80dad358551
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33776
  md5: c6062892079ae6096e05bffee9bbbf73
- id: ffc93fa6-7527-4164-ae86-026225b13b96
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 93696b09e3507ae12bf59d5c4e167cbc

## Thumbnail

fileset_id: 264427f3-dbc1-4083-b345-85c0ba472ce5
filename: band_structure.png