# Ab-initio phonon calculation for CaPH3O4 / P2_1/c (14) / materials id 24170

https://mdr.nims.go.jp/datasets/0859ae08-b22a-4024-bea5-58629fba6e19

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/bdf36b15-66f4-4468-b8c7-e818cca7ae05/download) ([Detail](https://mdr.nims.go.jp/filesets/bdf36b15-66f4-4468-b8c7-e818cca7ae05.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dd76d16d-77ef-4dc6-99bb-737808e580ad/download) ([Detail](https://mdr.nims.go.jp/filesets/dd76d16d-77ef-4dc6-99bb-737808e580ad.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/90cb1740-a7b9-433a-8c8c-5cd2e480a917/download) ([Detail](https://mdr.nims.go.jp/filesets/90cb1740-a7b9-433a-8c8c-5cd2e480a917.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6721ee09-c7d3-4e60-af7f-1907928f3cf3/download) ([Detail](https://mdr.nims.go.jp/filesets/6721ee09-c7d3-4e60-af7f-1907928f3cf3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5299731a-4f39-494c-89c1-532b1c5428c2/download) ([Detail](https://mdr.nims.go.jp/filesets/5299731a-4f39-494c-89c1-532b1c5428c2.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66ed0593-1946-400a-80ec-44739c0ae73f/download) ([Detail](https://mdr.nims.go.jp/filesets/66ed0593-1946-400a-80ec-44739c0ae73f.md))

## Id

0859ae08-b22a-4024-bea5-58629fba6e19

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24170

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:48:38.961805Z

## Updated at

2023-05-14T09:45:47.107004Z

## Published at

2023-05-14T14:36:36.789997Z

## 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 CaPH3O4 / P2_1/c (14) / materials id 24170
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaPH3O4 / P2_1/c (14)
    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: CaPH3O4
  schema: not_defined
- subject: P2_1/c (14)
  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-24170/
  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: CaPH3O4
  description: CaPH3O4
  identifier: mp-24170

## Chemical composition

- identifier: mp-24170
  description: CaPH3O4, Z=4

## Structure for specimen

- description: CaPH3O4 / P2_1/c (14)
  category_description: CaPH3O4 / P2_1/c (14)

## 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: bdf36b15-66f4-4468-b8c7-e818cca7ae05
  filename: band_structure.png
  content_type: image/png
  size: 35369
  md5: 239e691b913ab583b074585012c0f8d8
- id: dd76d16d-77ef-4dc6-99bb-737808e580ad
  filename: projected_dos.png
  content_type: image/png
  size: 29631
  md5: c5c5983bf925f14bee1e19547574ad97
- id: 90cb1740-a7b9-433a-8c8c-5cd2e480a917
  filename: thermal_properties.png
  content_type: image/png
  size: 28146
  md5: 41d95e966ac1b9517187ca9dedacb75d
- id: 6721ee09-c7d3-4e60-af7f-1907928f3cf3
  filename: total_dos.png
  content_type: image/png
  size: 22056
  md5: 24330b1a2f55bfe83fdc33f9c4725860
- id: 5299731a-4f39-494c-89c1-532b1c5428c2
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 73492
  md5: c4e7aff8191980e36fe7d4272b2bed48
- id: 66ed0593-1946-400a-80ec-44739c0ae73f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1104
  md5: ea11cbb225794007e0ea5764aa5ad5c0

## Thumbnail

fileset_id: bdf36b15-66f4-4468-b8c7-e818cca7ae05
filename: band_structure.png