# Ab-initio phonon calculation for CaAl2Si2(H2O5)2 / Pna2_1 (33) / materials id 24603

https://mdr.nims.go.jp/datasets/7ff87d73-deb6-4105-a02e-862255ca5e6d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/34020ef2-8efe-47b0-b531-c5f4ffe549d6/download) ([Detail](https://mdr.nims.go.jp/filesets/34020ef2-8efe-47b0-b531-c5f4ffe549d6.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f03a4b28-a101-407a-b22b-5ff2fbcb8075/download) ([Detail](https://mdr.nims.go.jp/filesets/f03a4b28-a101-407a-b22b-5ff2fbcb8075.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b88e7428-dc9f-4762-b3bd-6b6abea4948c/download) ([Detail](https://mdr.nims.go.jp/filesets/b88e7428-dc9f-4762-b3bd-6b6abea4948c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/f0b13e16-4ad1-4967-b723-1c36c1d920b1/download) ([Detail](https://mdr.nims.go.jp/filesets/f0b13e16-4ad1-4967-b723-1c36c1d920b1.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/defcb9b2-7a8d-4ecb-bcd3-19b13dc88df7/download) ([Detail](https://mdr.nims.go.jp/filesets/defcb9b2-7a8d-4ecb-bcd3-19b13dc88df7.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18a948b7-d563-4b50-898d-965e4dcfb0b9/download) ([Detail](https://mdr.nims.go.jp/filesets/18a948b7-d563-4b50-898d-965e4dcfb0b9.md))

## Id

7ff87d73-deb6-4105-a02e-862255ca5e6d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24603

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:49:54.344852Z

## Updated at

2023-05-14T09:46:33.476724Z

## Published at

2023-05-14T14:48:55.417885Z

## 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 CaAl2Si2(H2O5)2 / Pna2_1 (33) / materials
    id 24603
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaAl2Si2(H2O5)2 / Pna2_1 (33)
    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: CaAl2Si2(H2O5)2
  schema: not_defined
- subject: Pna2_1 (33)
  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-24603/
  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: CaAl2Si2(H2O5)2
  description: CaAl2Si2(H2O5)2
  identifier: mp-24603

## Chemical composition

- identifier: mp-24603
  description: CaAl2Si2(H2O5)2, Z=4

## Structure for specimen

- description: CaAl2Si2(H2O5)2 / Pna2_1 (33)
  category_description: CaAl2Si2(H2O5)2 / Pna2_1 (33)

## 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: 34020ef2-8efe-47b0-b531-c5f4ffe549d6
  filename: band_structure.png
  content_type: image/png
  size: 31554
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- id: f03a4b28-a101-407a-b22b-5ff2fbcb8075
  filename: projected_dos.png
  content_type: image/png
  size: 32108
  md5: c469f722334cd390b094d5781c8a05b8
- id: b88e7428-dc9f-4762-b3bd-6b6abea4948c
  filename: thermal_properties.png
  content_type: image/png
  size: 28361
  md5: 2aa22d8e08f1a00e631ad64c278b0248
- id: f0b13e16-4ad1-4967-b723-1c36c1d920b1
  filename: total_dos.png
  content_type: image/png
  size: 21177
  md5: 68166e44e50055e99107497330c7f41b
- id: defcb9b2-7a8d-4ecb-bcd3-19b13dc88df7
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 88400
  md5: 7bd3bc331ca1f7813f745a35de2a823e
- id: 18a948b7-d563-4b50-898d-965e4dcfb0b9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1504
  md5: 933bea83db54ad0a6dd6b5f5d9f4dfa9

## Thumbnail

fileset_id: 34020ef2-8efe-47b0-b531-c5f4ffe549d6
filename: band_structure.png