# Ab-initio phonon calculation for K3DySi2O7 / P6_3/mcm (193) / materials id 16595

https://mdr.nims.go.jp/datasets/e70e9cf8-3da8-49e8-bf72-cfbbd6626e77

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/aa5a4e35-f252-4e82-8c90-94085c5d8726/download) ([Detail](https://mdr.nims.go.jp/filesets/aa5a4e35-f252-4e82-8c90-94085c5d8726.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/d44d64f5-8adb-45ad-a2cb-88a7a71abb16/download) ([Detail](https://mdr.nims.go.jp/filesets/d44d64f5-8adb-45ad-a2cb-88a7a71abb16.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a76148c2-6f77-453d-97b1-7edd847be92f/download) ([Detail](https://mdr.nims.go.jp/filesets/a76148c2-6f77-453d-97b1-7edd847be92f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/35395383-2637-4135-b3dd-35729abc87f1/download) ([Detail](https://mdr.nims.go.jp/filesets/35395383-2637-4135-b3dd-35729abc87f1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18bd41ec-deee-41b6-be51-2d4b37516e8b/download) ([Detail](https://mdr.nims.go.jp/filesets/18bd41ec-deee-41b6-be51-2d4b37516e8b.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2e2a088-8c38-4edd-a7e4-f6e7980b9c46/download) ([Detail](https://mdr.nims.go.jp/filesets/d2e2a088-8c38-4edd-a7e4-f6e7980b9c46.md))

## Id

e70e9cf8-3da8-49e8-bf72-cfbbd6626e77

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16595

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:22:33.850798Z

## Updated at

2023-05-14T09:42:17.932144Z

## Published at

2023-05-14T15:10:05.455349Z

## 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 K3DySi2O7 / P6_3/mcm (193) / materials id
    16595
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3DySi2O7 / P6_3/mcm (193)
    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: K3DySi2O7
  schema: not_defined
- subject: P6_3/mcm (193)
  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-16595/
  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: K3DySi2O7
  description: K3DySi2O7
  identifier: mp-16595

## Chemical composition

- identifier: mp-16595
  description: K3DySi2O7, Z=6

## Structure for specimen

- description: K3DySi2O7 / P6_3/mcm (193)
  category_description: K3DySi2O7 / P6_3/mcm (193)

## 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: aa5a4e35-f252-4e82-8c90-94085c5d8726
  filename: band_structure.png
  content_type: image/png
  size: 48739
  md5: 47181538493e3da6775eb957760f0349
- id: d44d64f5-8adb-45ad-a2cb-88a7a71abb16
  filename: projected_dos.png
  content_type: image/png
  size: 50877
  md5: 65fe1b94172051152b6400ce9f9ec581
- id: a76148c2-6f77-453d-97b1-7edd847be92f
  filename: thermal_properties.png
  content_type: image/png
  size: 27130
  md5: 557da0fe3f7905da749a1efba24a4198
- id: 35395383-2637-4135-b3dd-35729abc87f1
  filename: total_dos.png
  content_type: image/png
  size: 26490
  md5: c89d860ddd0c4241e61768ac2075e2de
- id: 18bd41ec-deee-41b6-be51-2d4b37516e8b
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 22912
  md5: eed4e3700074a726337a3a2f6de2687d
- id: d2e2a088-8c38-4edd-a7e4-f6e7980b9c46
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1164
  md5: 5bd902f4d5293acb446aae7d8a1bbadd

## Thumbnail

fileset_id: aa5a4e35-f252-4e82-8c90-94085c5d8726
filename: band_structure.png