# Ab-initio phonon calculation for K3CaPCO7 / P2_1/m (11) / materials id 756968

https://mdr.nims.go.jp/datasets/6feafaa1-19f2-4eef-8b1d-9af8da5604e9

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/842a2bbd-db1e-46db-9126-be032ac95698/download) ([Detail](https://mdr.nims.go.jp/filesets/842a2bbd-db1e-46db-9126-be032ac95698.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/0bdc27c7-02c3-4e8a-b627-633c38815478/download) ([Detail](https://mdr.nims.go.jp/filesets/0bdc27c7-02c3-4e8a-b627-633c38815478.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/bd1dc75c-43a1-4faf-808d-bfd2237d8260/download) ([Detail](https://mdr.nims.go.jp/filesets/bd1dc75c-43a1-4faf-808d-bfd2237d8260.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/3904c041-511c-44a0-b983-d00865e8e2c0/download) ([Detail](https://mdr.nims.go.jp/filesets/3904c041-511c-44a0-b983-d00865e8e2c0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a559f1b0-ce7b-4a4a-8454-4688f77119f1/download) ([Detail](https://mdr.nims.go.jp/filesets/a559f1b0-ce7b-4a4a-8454-4688f77119f1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c26fb3e3-353d-48bc-95ff-37e4277a577f/download) ([Detail](https://mdr.nims.go.jp/filesets/c26fb3e3-353d-48bc-95ff-37e4277a577f.md))

## Id

6feafaa1-19f2-4eef-8b1d-9af8da5604e9

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-756968

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:30:05.859989Z

## Updated at

2023-05-14T09:57:01.122789Z

## Published at

2023-05-14T14:58:04.795038Z

## 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 K3CaPCO7 / P2_1/m (11) / materials id 756968
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3CaPCO7 / P2_1/m (11)
    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: K3CaPCO7
  schema: not_defined
- subject: P2_1/m (11)
  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-756968/
  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: K3CaPCO7
  description: K3CaPCO7
  identifier: mp-756968

## Chemical composition

- identifier: mp-756968
  description: K3CaPCO7, Z=2

## Structure for specimen

- description: K3CaPCO7 / P2_1/m (11)
  category_description: K3CaPCO7 / P2_1/m (11)

## 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: 842a2bbd-db1e-46db-9126-be032ac95698
  filename: band_structure.png
  content_type: image/png
  size: 47473
  md5: a70729870c38d0da11d0aef44e860a75
- id: 0bdc27c7-02c3-4e8a-b627-633c38815478
  filename: projected_dos.png
  content_type: image/png
  size: 29153
  md5: 80a1aa02a1da5293b19073e07a9e4492
- id: bd1dc75c-43a1-4faf-808d-bfd2237d8260
  filename: thermal_properties.png
  content_type: image/png
  size: 27266
  md5: 7a52fcaeba9b273bdbdeb1d80a0f227d
- id: 3904c041-511c-44a0-b983-d00865e8e2c0
  filename: total_dos.png
  content_type: image/png
  size: 20925
  md5: 3b9d71455a614eab3f0a8b19c60ec789
- id: a559f1b0-ce7b-4a4a-8454-4688f77119f1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 46808
  md5: 781ac98c77c3d9741012df18cd864686
- id: c26fb3e3-353d-48bc-95ff-37e4277a577f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: '09e3f0cf2515fbdc649d342546a1082a'

## Thumbnail

fileset_id: 842a2bbd-db1e-46db-9126-be032ac95698
filename: band_structure.png