# Ab-initio phonon calculation for CuI / P3m1 (156) / materials id 570136

https://mdr.nims.go.jp/datasets/69304e5f-ce4a-4353-8243-b92f1920002b

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3ec0fee6-7d4c-4994-9176-8439e5d42027/download) ([Detail](https://mdr.nims.go.jp/filesets/3ec0fee6-7d4c-4994-9176-8439e5d42027.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/bf81b9c6-8f26-4e82-90b4-4e5553323a74/download) ([Detail](https://mdr.nims.go.jp/filesets/bf81b9c6-8f26-4e82-90b4-4e5553323a74.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/37934408-7ccf-4039-ad3d-3722a0f56ea2/download) ([Detail](https://mdr.nims.go.jp/filesets/37934408-7ccf-4039-ad3d-3722a0f56ea2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c370ba38-1edc-4fce-a38d-9f491a93ae7b/download) ([Detail](https://mdr.nims.go.jp/filesets/c370ba38-1edc-4fce-a38d-9f491a93ae7b.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b921463-1ef3-4243-9dff-f7188c38c9f4/download) ([Detail](https://mdr.nims.go.jp/filesets/6b921463-1ef3-4243-9dff-f7188c38c9f4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fd7e642-6ae4-45e5-9598-195041c3ee70/download) ([Detail](https://mdr.nims.go.jp/filesets/0fd7e642-6ae4-45e5-9598-195041c3ee70.md))

## Id

69304e5f-ce4a-4353-8243-b92f1920002b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-570136

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:32:59.019246Z

## Updated at

2023-05-14T09:54:03.456292Z

## Published at

2023-05-14T15:12:34.789846Z

## 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 CuI / P3m1 (156) / materials id 570136
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CuI / P3m1 (156)
    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: CuI
  schema: not_defined
- subject: P3m1 (156)
  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-570136/
  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: CuI
  description: CuI
  identifier: mp-570136

## Chemical composition

- identifier: mp-570136
  description: CuI, Z=6

## Structure for specimen

- description: CuI / P3m1 (156)
  category_description: CuI / P3m1 (156)

## 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: 3ec0fee6-7d4c-4994-9176-8439e5d42027
  filename: band_structure.png
  content_type: image/png
  size: 71875
  md5: 995adbdda9c69a9fda998b9848127213
- id: bf81b9c6-8f26-4e82-90b4-4e5553323a74
  filename: projected_dos.png
  content_type: image/png
  size: 36446
  md5: 1cabadc250e4aec44d2043abea3c72b9
- id: 37934408-7ccf-4039-ad3d-3722a0f56ea2
  filename: thermal_properties.png
  content_type: image/png
  size: 25675
  md5: 0c3772766f3ff7b106d8ef0d7cb44068
- id: c370ba38-1edc-4fce-a38d-9f491a93ae7b
  filename: total_dos.png
  content_type: image/png
  size: 22659
  md5: 3a67921b19cbc02f664275541ae05afd
- id: 6b921463-1ef3-4243-9dff-f7188c38c9f4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24960
  md5: 17dd15238e68c5bbf329a32255ac5c16
- id: 0fd7e642-6ae4-45e5-9598-195041c3ee70
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 824
  md5: 0422b4fba52aa78cbf3008913b84e9a1

## Thumbnail

fileset_id: 3ec0fee6-7d4c-4994-9176-8439e5d42027
filename: band_structure.png