# Ab-initio phonon calculation for Cd7P10 / Fdd2 (43) / materials id 29576

https://mdr.nims.go.jp/datasets/365d216d-9a4c-4607-a65d-250ac6e6a2e8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/d9899113-fb9c-4335-99e1-46a8205485d8/download) ([Detail](https://mdr.nims.go.jp/filesets/d9899113-fb9c-4335-99e1-46a8205485d8.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7df7e3ba-a9fa-4f71-8173-918821145d24/download) ([Detail](https://mdr.nims.go.jp/filesets/7df7e3ba-a9fa-4f71-8173-918821145d24.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/712030b5-438d-4b51-bfcb-4074f8c9395c/download) ([Detail](https://mdr.nims.go.jp/filesets/712030b5-438d-4b51-bfcb-4074f8c9395c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/389cb8a9-f8cc-44b9-abe1-d0f5c9556ae1/download) ([Detail](https://mdr.nims.go.jp/filesets/389cb8a9-f8cc-44b9-abe1-d0f5c9556ae1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f49ab733-0c7b-4069-9690-f8a86156a0ac/download) ([Detail](https://mdr.nims.go.jp/filesets/f49ab733-0c7b-4069-9690-f8a86156a0ac.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b91488cd-dab7-4e7a-bd07-99b25c50c190/download) ([Detail](https://mdr.nims.go.jp/filesets/b91488cd-dab7-4e7a-bd07-99b25c50c190.md))

## Id

365d216d-9a4c-4607-a65d-250ac6e6a2e8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29576

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:10:19.595688Z

## Updated at

2023-05-14T09:50:28.938797Z

## Published at

2023-05-14T14:51:51.062834Z

## 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 Cd7P10 / Fdd2 (43) / materials id 29576
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Cd7P10 / Fdd2 (43)
    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: Cd7P10
  schema: not_defined
- subject: Fdd2 (43)
  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-29576/
  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: Cd7P10
  description: Cd7P10
  identifier: mp-29576

## Chemical composition

- identifier: mp-29576
  description: Cd7P10, Z=8

## Structure for specimen

- description: Cd7P10 / Fdd2 (43)
  category_description: Cd7P10 / Fdd2 (43)

## 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: d9899113-fb9c-4335-99e1-46a8205485d8
  filename: band_structure.png
  content_type: image/png
  size: 78544
  md5: ce93decd9e399c0e22ff982c600849fc
- id: 7df7e3ba-a9fa-4f71-8173-918821145d24
  filename: projected_dos.png
  content_type: image/png
  size: 52669
  md5: 4dfd5a4e993d191c52f1447b24aada40
- id: 712030b5-438d-4b51-bfcb-4074f8c9395c
  filename: thermal_properties.png
  content_type: image/png
  size: 27771
  md5: ad6f97da3e70a664df2b7df3a45d07d0
- id: 389cb8a9-f8cc-44b9-abe1-d0f5c9556ae1
  filename: total_dos.png
  content_type: image/png
  size: 29558
  md5: dd55ee2277dfc0e7df9b7f7cfdf1cfd4
- id: f49ab733-0c7b-4069-9690-f8a86156a0ac
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 62340
  md5: 43b92875fd1c7c5c6b608fb014bdab02
- id: b91488cd-dab7-4e7a-bd07-99b25c50c190
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1380
  md5: ead18d92a437fd9d2c30fc4ac74bda01

## Thumbnail

fileset_id: d9899113-fb9c-4335-99e1-46a8205485d8
filename: band_structure.png