# Ab-initio phonon calculation for Ca10P6O25 / P-6 (174) / materials id 29760

https://mdr.nims.go.jp/datasets/b5097bbe-7f82-4551-aa7e-0c8e7cbf211f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/30d19a64-e8cf-4cfd-b08e-a00c3cd12d84/download) ([Detail](https://mdr.nims.go.jp/filesets/30d19a64-e8cf-4cfd-b08e-a00c3cd12d84.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6e9161c6-6ddf-4a0d-a70e-bb90dc5dc726/download) ([Detail](https://mdr.nims.go.jp/filesets/6e9161c6-6ddf-4a0d-a70e-bb90dc5dc726.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7369f127-2676-404e-9a26-f9d341cbb303/download) ([Detail](https://mdr.nims.go.jp/filesets/7369f127-2676-404e-9a26-f9d341cbb303.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d112c2d3-d8a0-4d34-9e85-ad7d131f9b1f/download) ([Detail](https://mdr.nims.go.jp/filesets/d112c2d3-d8a0-4d34-9e85-ad7d131f9b1f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8783d12f-9681-435a-b73a-0e63e7101019/download) ([Detail](https://mdr.nims.go.jp/filesets/8783d12f-9681-435a-b73a-0e63e7101019.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/325ad994-966f-4f24-94ea-441d91f424c3/download) ([Detail](https://mdr.nims.go.jp/filesets/325ad994-966f-4f24-94ea-441d91f424c3.md))

## Id

b5097bbe-7f82-4551-aa7e-0c8e7cbf211f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29760

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:11:25.126368Z

## Updated at

2023-05-14T09:51:03.345729Z

## Published at

2023-05-14T14:36:51.753228Z

## 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 Ca10P6O25 / P-6 (174) / materials id 29760
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca10P6O25 / P-6 (174)
    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: Ca10P6O25
  schema: not_defined
- subject: P-6 (174)
  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-29760/
  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: Ca10P6O25
  description: Ca10P6O25
  identifier: mp-29760

## Chemical composition

- identifier: mp-29760
  description: Ca10P6O25, Z=1

## Structure for specimen

- description: Ca10P6O25 / P-6 (174)
  category_description: Ca10P6O25 / P-6 (174)

## 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: 30d19a64-e8cf-4cfd-b08e-a00c3cd12d84
  filename: band_structure.png
  content_type: image/png
  size: 57137
  md5: c95c58cae5666c3008f8bc40030af0bb
- id: 6e9161c6-6ddf-4a0d-a70e-bb90dc5dc726
  filename: projected_dos.png
  content_type: image/png
  size: 43605
  md5: 7daf0aca3c5480b955c1cceee176ab77
- id: 7369f127-2676-404e-9a26-f9d341cbb303
  filename: thermal_properties.png
  content_type: image/png
  size: 27605
  md5: 5aa0eade531dd332b0794db6a5d25ba7
- id: d112c2d3-d8a0-4d34-9e85-ad7d131f9b1f
  filename: total_dos.png
  content_type: image/png
  size: 22628
  md5: 27d5d81c00f37acb2b9110a35bf83b6d
- id: 8783d12f-9681-435a-b73a-0e63e7101019
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 44104
  md5: '09f252655260ba8b06973c306868322d'
- id: 325ad994-966f-4f24-94ea-441d91f424c3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1120
  md5: 79138810a0152fadd53b5e4c81536dc6

## Thumbnail

fileset_id: 30d19a64-e8cf-4cfd-b08e-a00c3cd12d84
filename: band_structure.png