# Ab-initio phonon calculation for CaMgB6H12O17 / P2/c (13) / materials id 781555

https://mdr.nims.go.jp/datasets/945c0633-b202-4343-9ea9-281ac4758240

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a1de6568-d630-471c-a67f-4f8fb685071f/download) ([Detail](https://mdr.nims.go.jp/filesets/a1de6568-d630-471c-a67f-4f8fb685071f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b8bf18f6-20d1-48ae-9332-382c46eeff2b/download) ([Detail](https://mdr.nims.go.jp/filesets/b8bf18f6-20d1-48ae-9332-382c46eeff2b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/61b784de-6823-4dbc-85ba-6a07f904db1c/download) ([Detail](https://mdr.nims.go.jp/filesets/61b784de-6823-4dbc-85ba-6a07f904db1c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a1bc51b7-9f72-4fc1-b044-024365a9e035/download) ([Detail](https://mdr.nims.go.jp/filesets/a1bc51b7-9f72-4fc1-b044-024365a9e035.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f59547e5-ae1b-49dd-a6dd-1f8c9a1bdd6c/download) ([Detail](https://mdr.nims.go.jp/filesets/f59547e5-ae1b-49dd-a6dd-1f8c9a1bdd6c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5454773-57ac-47f3-8575-7ade6ba5aa56/download) ([Detail](https://mdr.nims.go.jp/filesets/c5454773-57ac-47f3-8575-7ade6ba5aa56.md))

## Id

945c0633-b202-4343-9ea9-281ac4758240

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-781555

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:49:19.072076Z

## Updated at

2023-05-14T10:03:26.054302Z

## Published at

2023-05-14T14:59:31.477324Z

## 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 CaMgB6H12O17 / P2/c (13) / materials id
    781555
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaMgB6H12O17 / P2/c (13)
    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: CaMgB6H12O17
  schema: not_defined
- subject: P2/c (13)
  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-781555/
  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: CaMgB6H12O17
  description: CaMgB6H12O17
  identifier: mp-781555

## Chemical composition

- identifier: mp-781555
  description: CaMgB6H12O17, Z=2

## Structure for specimen

- description: CaMgB6H12O17 / P2/c (13)
  category_description: CaMgB6H12O17 / P2/c (13)

## 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: a1de6568-d630-471c-a67f-4f8fb685071f
  filename: band_structure.png
  content_type: image/png
  size: 38994
  md5: db46ac1760b544dce262cb3cf7c492c5
- id: b8bf18f6-20d1-48ae-9332-382c46eeff2b
  filename: projected_dos.png
  content_type: image/png
  size: 32487
  md5: 370c44b0add3d0baceb52046afddd8ad
- id: 61b784de-6823-4dbc-85ba-6a07f904db1c
  filename: thermal_properties.png
  content_type: image/png
  size: 30764
  md5: 61fd5ac329c29a19617ce74fc6174dba
- id: a1bc51b7-9f72-4fc1-b044-024365a9e035
  filename: total_dos.png
  content_type: image/png
  size: 26678
  md5: 5c1c42d3336c82ed6b3fc5b8a27863be
- id: f59547e5-ae1b-49dd-a6dd-1f8c9a1bdd6c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 160928
  md5: 48bf41ea1530e2b4797e3441f7e39608
- id: c5454773-57ac-47f3-8575-7ade6ba5aa56
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1564
  md5: 8342af1f8cf68761c48ac73de27cd1ca

## Thumbnail

fileset_id: a1de6568-d630-471c-a67f-4f8fb685071f
filename: band_structure.png