# Ab-initio phonon calculation for CaP4O11 / Cmce (64) / materials id 559985

https://mdr.nims.go.jp/datasets/11ceefe1-7f3a-4dfa-a224-7157e6a044d6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/eebd2a9b-db1b-44a2-8958-1eafddead59d/download) ([Detail](https://mdr.nims.go.jp/filesets/eebd2a9b-db1b-44a2-8958-1eafddead59d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/11f7edf5-c52b-4a73-bd4e-d7562a78b591/download) ([Detail](https://mdr.nims.go.jp/filesets/11f7edf5-c52b-4a73-bd4e-d7562a78b591.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/fd4bbd68-aa0c-427c-b344-dce3841203a3/download) ([Detail](https://mdr.nims.go.jp/filesets/fd4bbd68-aa0c-427c-b344-dce3841203a3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0ad4fcef-fd34-4c66-9c48-b03bd8d74750/download) ([Detail](https://mdr.nims.go.jp/filesets/0ad4fcef-fd34-4c66-9c48-b03bd8d74750.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1edc12a-18cd-446f-b1a7-ea6228948aaa/download) ([Detail](https://mdr.nims.go.jp/filesets/c1edc12a-18cd-446f-b1a7-ea6228948aaa.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba8d13d8-65e0-4ee7-a975-1655b6e1b569/download) ([Detail](https://mdr.nims.go.jp/filesets/ba8d13d8-65e0-4ee7-a975-1655b6e1b569.md))

## Id

11ceefe1-7f3a-4dfa-a224-7157e6a044d6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559985

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:16:41.887845Z

## Updated at

2023-05-14T09:48:08.808749Z

## Published at

2023-05-14T14:44:52.036688Z

## 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 CaP4O11 / Cmce (64) / materials id 559985
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaP4O11 / Cmce (64)
    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: CaP4O11
  schema: not_defined
- subject: Cmce (64)
  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-559985/
  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: CaP4O11
  description: CaP4O11
  identifier: mp-559985

## Chemical composition

- identifier: mp-559985
  description: CaP4O11, Z=8

## Structure for specimen

- description: CaP4O11 / Cmce (64)
  category_description: CaP4O11 / Cmce (64)

## 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: eebd2a9b-db1b-44a2-8958-1eafddead59d
  filename: band_structure.png
  content_type: image/png
  size: 75475
  md5: '04865022ed1cb914da61c013577e807e'
- id: 11f7edf5-c52b-4a73-bd4e-d7562a78b591
  filename: projected_dos.png
  content_type: image/png
  size: 51524
  md5: 158d4e64b9400a5d896f8ebaca27ed46
- id: fd4bbd68-aa0c-427c-b344-dce3841203a3
  filename: thermal_properties.png
  content_type: image/png
  size: 27857
  md5: e9263d7574199676a6639f0764474e3a
- id: 0ad4fcef-fd34-4c66-9c48-b03bd8d74750
  filename: total_dos.png
  content_type: image/png
  size: 28496
  md5: fa43aad3a48431c2b628297b209be27e
- id: c1edc12a-18cd-446f-b1a7-ea6228948aaa
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 68524
  md5: 9425ca62c31c07771ccb56be18ff6d39
- id: ba8d13d8-65e0-4ee7-a975-1655b6e1b569
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1476
  md5: e9dc971aa7568b1faee70c248a8db2c1

## Thumbnail

fileset_id: eebd2a9b-db1b-44a2-8958-1eafddead59d
filename: band_structure.png