# Ab-initio phonon calculation for Ca3(PO4)2 / R-3m (166) / materials id 3487

https://mdr.nims.go.jp/datasets/f0eb4b53-1dec-4db9-9215-d4193aed1b58

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6a797a8c-eefe-49e0-a61e-3ae584330d5b/download) ([Detail](https://mdr.nims.go.jp/filesets/6a797a8c-eefe-49e0-a61e-3ae584330d5b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e06c9bcc-76b6-4ae4-b3a5-fff5d246d0eb/download) ([Detail](https://mdr.nims.go.jp/filesets/e06c9bcc-76b6-4ae4-b3a5-fff5d246d0eb.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5476a3fd-6863-4991-9f13-c3b7679528a5/download) ([Detail](https://mdr.nims.go.jp/filesets/5476a3fd-6863-4991-9f13-c3b7679528a5.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f47378d4-22eb-4073-96b3-df6ab3e2192c/download) ([Detail](https://mdr.nims.go.jp/filesets/f47378d4-22eb-4073-96b3-df6ab3e2192c.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2813f49a-0004-4e58-89b4-fe3a8f4cff52/download) ([Detail](https://mdr.nims.go.jp/filesets/2813f49a-0004-4e58-89b4-fe3a8f4cff52.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef25bbb2-a366-464f-b463-4b63d2083def/download) ([Detail](https://mdr.nims.go.jp/filesets/ef25bbb2-a366-464f-b463-4b63d2083def.md))

## Id

f0eb4b53-1dec-4db9-9215-d4193aed1b58

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-3487

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:21:22.224879Z

## Updated at

2023-05-14T09:33:46.508326Z

## Published at

2023-05-14T14:38:09.512282Z

## 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 Ca3(PO4)2 / R-3m (166) / materials id 3487
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ca3(PO4)2 / R-3m (166)
    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: Ca3(PO4)2
  schema: not_defined
- subject: R-3m (166)
  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-3487/
  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: Ca3(PO4)2
  description: Ca3(PO4)2
  identifier: mp-3487

## Chemical composition

- identifier: mp-3487
  description: Ca3(PO4)2, Z=3

## Structure for specimen

- description: Ca3(PO4)2 / R-3m (166)
  category_description: Ca3(PO4)2 / R-3m (166)

## 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: 6a797a8c-eefe-49e0-a61e-3ae584330d5b
  filename: band_structure.png
  content_type: image/png
  size: 46608
  md5: 2ceb07a3d20256396fceb5ddbfd77907
- id: e06c9bcc-76b6-4ae4-b3a5-fff5d246d0eb
  filename: projected_dos.png
  content_type: image/png
  size: 31798
  md5: 76a3565a133f8aef487f8f1fc1a7f5d6
- id: 5476a3fd-6863-4991-9f13-c3b7679528a5
  filename: thermal_properties.png
  content_type: image/png
  size: 27414
  md5: 00a9f32e251bc531c78415ce0979c74e
- id: f47378d4-22eb-4073-96b3-df6ab3e2192c
  filename: total_dos.png
  content_type: image/png
  size: 20041
  md5: 3d3c75394a057b36c0098cc917faa06c
- id: 2813f49a-0004-4e58-89b4-fe3a8f4cff52
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 6152
  md5: 1becacc1422564f306a9983aba61c92b
- id: ef25bbb2-a366-464f-b463-4b63d2083def
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 992
  md5: 5832e5dbd5d413965d9205a152ce2101

## Thumbnail

fileset_id: 6a797a8c-eefe-49e0-a61e-3ae584330d5b
filename: band_structure.png