# Ab-initio phonon calculation for K2ZrGe2O7 / C2/c (15) / materials id 16871

https://mdr.nims.go.jp/datasets/cc5c58d9-c099-488a-a73e-f806d0e35130

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b79a1af6-88ae-447e-829a-def20d8d02c7/download) ([Detail](https://mdr.nims.go.jp/filesets/b79a1af6-88ae-447e-829a-def20d8d02c7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/58d06706-f54a-43ae-85b4-d894081c4719/download) ([Detail](https://mdr.nims.go.jp/filesets/58d06706-f54a-43ae-85b4-d894081c4719.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a326dab5-96aa-4b17-9490-36157207a7ad/download) ([Detail](https://mdr.nims.go.jp/filesets/a326dab5-96aa-4b17-9490-36157207a7ad.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fc1dec4a-a80d-4ce2-931a-aa94495ccc57/download) ([Detail](https://mdr.nims.go.jp/filesets/fc1dec4a-a80d-4ce2-931a-aa94495ccc57.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e23bd48-13a2-45f9-b8fc-1cbb2b24a58c/download) ([Detail](https://mdr.nims.go.jp/filesets/9e23bd48-13a2-45f9-b8fc-1cbb2b24a58c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11ad964c-c1dd-4055-8631-e831e7993a11/download) ([Detail](https://mdr.nims.go.jp/filesets/11ad964c-c1dd-4055-8631-e831e7993a11.md))

## Id

cc5c58d9-c099-488a-a73e-f806d0e35130

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16871

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:23:30.596837Z

## Updated at

2023-05-14T09:32:43.638232Z

## Published at

2023-05-14T15:10:12.685292Z

## 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 K2ZrGe2O7 / C2/c (15) / materials id 16871
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2ZrGe2O7 / C2/c (15)
    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: K2ZrGe2O7
  schema: not_defined
- subject: C2/c (15)
  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-16871/
  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: K2ZrGe2O7
  description: K2ZrGe2O7
  identifier: mp-16871

## Chemical composition

- identifier: mp-16871
  description: K2ZrGe2O7, Z=4

## Structure for specimen

- description: K2ZrGe2O7 / C2/c (15)
  category_description: K2ZrGe2O7 / C2/c (15)

## 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: b79a1af6-88ae-447e-829a-def20d8d02c7
  filename: band_structure.png
  content_type: image/png
  size: 96402
  md5: fa698d5d16b3357726f92af642584582
- id: 58d06706-f54a-43ae-85b4-d894081c4719
  filename: projected_dos.png
  content_type: image/png
  size: 48972
  md5: 34a13af72600ade3d2470cfb4a9778e1
- id: a326dab5-96aa-4b17-9490-36157207a7ad
  filename: thermal_properties.png
  content_type: image/png
  size: 27007
  md5: caa280f7e254df36787a1f4cf6497898
- id: fc1dec4a-a80d-4ce2-931a-aa94495ccc57
  filename: total_dos.png
  content_type: image/png
  size: 25435
  md5: 374f01d6c25f2596fedcdaaf4210ff25
- id: 9e23bd48-13a2-45f9-b8fc-1cbb2b24a58c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 37108
  md5: efd6bf5d15b81d54affe7bb36275028d
- id: 11ad964c-c1dd-4055-8631-e831e7993a11
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1124
  md5: e61184e8db5506495de56d82569d4d21

## Thumbnail

fileset_id: b79a1af6-88ae-447e-829a-def20d8d02c7
filename: band_structure.png