# Ab-initio phonon calculation for CaH2CClO3 / C2/m (12) / materials id 644418

https://mdr.nims.go.jp/datasets/683b92c8-2916-4d68-ab60-59cc7e14bc7e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/49ebf7b0-07bf-476f-ac07-90b73929bb2a/download) ([Detail](https://mdr.nims.go.jp/filesets/49ebf7b0-07bf-476f-ac07-90b73929bb2a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7b133681-1826-40f9-a92a-fac5efe376c4/download) ([Detail](https://mdr.nims.go.jp/filesets/7b133681-1826-40f9-a92a-fac5efe376c4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4d06fa4c-f0e2-4fea-89f8-0462586d1264/download) ([Detail](https://mdr.nims.go.jp/filesets/4d06fa4c-f0e2-4fea-89f8-0462586d1264.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/85aada93-d124-4016-a552-3f905b1a1515/download) ([Detail](https://mdr.nims.go.jp/filesets/85aada93-d124-4016-a552-3f905b1a1515.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69f916a2-935a-463c-b54c-e409efe52e5d/download) ([Detail](https://mdr.nims.go.jp/filesets/69f916a2-935a-463c-b54c-e409efe52e5d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5bc3a718-3e7a-49f9-914e-b1b1bac72295/download) ([Detail](https://mdr.nims.go.jp/filesets/5bc3a718-3e7a-49f9-914e-b1b1bac72295.md))

## Id

683b92c8-2916-4d68-ab60-59cc7e14bc7e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-644418

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:25.546681Z

## Updated at

2023-05-14T09:59:52.850718Z

## Published at

2023-05-14T14:48:26.901667Z

## 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 CaH2CClO3 / C2/m (12) / materials id 644418
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CaH2CClO3 / C2/m (12)
    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: CaH2CClO3
  schema: not_defined
- subject: C2/m (12)
  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-644418/
  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: CaH2CClO3
  description: CaH2CClO3
  identifier: mp-644418

## Chemical composition

- identifier: mp-644418
  description: CaH2CClO3, Z=4

## Structure for specimen

- description: CaH2CClO3 / C2/m (12)
  category_description: CaH2CClO3 / C2/m (12)

## 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: 49ebf7b0-07bf-476f-ac07-90b73929bb2a
  filename: band_structure.png
  content_type: image/png
  size: 39018
  md5: e678a9cbbbae9e4184f6b58302e2f128
- id: 7b133681-1826-40f9-a92a-fac5efe376c4
  filename: projected_dos.png
  content_type: image/png
  size: 29312
  md5: 772b308f2126277d16297ed33f84de66
- id: 4d06fa4c-f0e2-4fea-89f8-0462586d1264
  filename: thermal_properties.png
  content_type: image/png
  size: 27742
  md5: cdd6a2b366572cec42549beb8cbb9764
- id: 85aada93-d124-4016-a552-3f905b1a1515
  filename: total_dos.png
  content_type: image/png
  size: 20233
  md5: 8a15ef4554fbcef37b8a2a45cadd2906
- id: 69f916a2-935a-463c-b54c-e409efe52e5d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 33276
  md5: b01c9ccfcf4a9aa9f9f0431d76b5a389
- id: 5bc3a718-3e7a-49f9-914e-b1b1bac72295
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 988
  md5: 14134b568cc1903bb11d1a541d547618

## Thumbnail

fileset_id: 49ebf7b0-07bf-476f-ac07-90b73929bb2a
filename: band_structure.png