# Ab-initio phonon calculation for K2CdP2O7 / C2/c (15) / materials id 554382

https://mdr.nims.go.jp/datasets/21edb76f-15de-488f-8239-ba37a77b0071

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/71ca6cc9-a9dd-4760-83f2-83b584504922/download) ([Detail](https://mdr.nims.go.jp/filesets/71ca6cc9-a9dd-4760-83f2-83b584504922.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/651a0d25-34c8-406b-abf8-07fc436e1511/download) ([Detail](https://mdr.nims.go.jp/filesets/651a0d25-34c8-406b-abf8-07fc436e1511.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c84f4aac-76b2-40a6-9e34-5d87155eccfb/download) ([Detail](https://mdr.nims.go.jp/filesets/c84f4aac-76b2-40a6-9e34-5d87155eccfb.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/e8f2e096-5796-4471-82bc-7ff82a9cb347/download) ([Detail](https://mdr.nims.go.jp/filesets/e8f2e096-5796-4471-82bc-7ff82a9cb347.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58ac6ca7-df57-4b5d-91a4-e93349cef5e6/download) ([Detail](https://mdr.nims.go.jp/filesets/58ac6ca7-df57-4b5d-91a4-e93349cef5e6.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/193026e5-6ebf-47bc-b7c0-7bfba92c10c2/download) ([Detail](https://mdr.nims.go.jp/filesets/193026e5-6ebf-47bc-b7c0-7bfba92c10c2.md))

## Id

21edb76f-15de-488f-8239-ba37a77b0071

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-554382

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:49:40.342163Z

## Updated at

2023-05-14T09:53:38.532065Z

## Published at

2023-05-14T14:41:06.498517Z

## 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 K2CdP2O7 / C2/c (15) / materials id 554382
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2CdP2O7 / 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: K2CdP2O7
  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-554382/
  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: K2CdP2O7
  description: K2CdP2O7
  identifier: mp-554382

## Chemical composition

- identifier: mp-554382
  description: K2CdP2O7, Z=4

## Structure for specimen

- description: K2CdP2O7 / C2/c (15)
  category_description: K2CdP2O7 / 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: 71ca6cc9-a9dd-4760-83f2-83b584504922
  filename: band_structure.png
  content_type: image/png
  size: 71468
  md5: 508a5cce766ed2d8ca9f5489b0870054
- id: 651a0d25-34c8-406b-abf8-07fc436e1511
  filename: projected_dos.png
  content_type: image/png
  size: 47565
  md5: 95243715fa5c771467c6f3c805d9e096
- id: c84f4aac-76b2-40a6-9e34-5d87155eccfb
  filename: thermal_properties.png
  content_type: image/png
  size: 27348
  md5: 8b926833feeec07da600c4d7d77646fa
- id: e8f2e096-5796-4471-82bc-7ff82a9cb347
  filename: total_dos.png
  content_type: image/png
  size: 25629
  md5: 5974ffc555a0a8e497f4defaea10e0b9
- id: 58ac6ca7-df57-4b5d-91a4-e93349cef5e6
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 36700
  md5: b48fbf4bcf60214c435eaf0ecce5e00b
- id: 193026e5-6ebf-47bc-b7c0-7bfba92c10c2
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1100
  md5: c3ad9b08f12953d3bdb4e03832349c07

## Thumbnail

fileset_id: 71ca6cc9-a9dd-4760-83f2-83b584504922
filename: band_structure.png