# Ab-initio phonon calculation for SiO2 / I4_1/amd (141) / materials id 555700

https://mdr.nims.go.jp/datasets/2e5ce77c-f85f-48f3-8e7c-3829c0ce91c0

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e4b49474-d349-4bf1-bd92-dd98eb4e41b7/download) ([Detail](https://mdr.nims.go.jp/filesets/e4b49474-d349-4bf1-bd92-dd98eb4e41b7.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/97f0a152-c85e-4e0f-a464-209ac8a0b608/download) ([Detail](https://mdr.nims.go.jp/filesets/97f0a152-c85e-4e0f-a464-209ac8a0b608.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/8647da26-2a6d-4599-af44-53a1ec7d2780/download) ([Detail](https://mdr.nims.go.jp/filesets/8647da26-2a6d-4599-af44-53a1ec7d2780.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/78d28cf4-e48c-44dc-a277-04a7fc9e7bc0/download) ([Detail](https://mdr.nims.go.jp/filesets/78d28cf4-e48c-44dc-a277-04a7fc9e7bc0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0674355-1f9b-49c3-827a-65a7d2af6ac4/download) ([Detail](https://mdr.nims.go.jp/filesets/f0674355-1f9b-49c3-827a-65a7d2af6ac4.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ba86f08-0d58-4901-b6ec-5c1c6ad55c29/download) ([Detail](https://mdr.nims.go.jp/filesets/9ba86f08-0d58-4901-b6ec-5c1c6ad55c29.md))

## Id

2e5ce77c-f85f-48f3-8e7c-3829c0ce91c0

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555700

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:56:12.318020Z

## Updated at

2023-05-14T09:47:41.076578Z

## Published at

2023-05-14T14:41:57.456231Z

## 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 SiO2 / I4_1/amd (141) / materials id 555700
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SiO2 / I4_1/amd (141)
    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: SiO2
  schema: not_defined
- subject: I4_1/amd (141)
  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-555700/
  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: SiO2
  description: SiO2
  identifier: mp-555700

## Chemical composition

- identifier: mp-555700
  description: SiO2, Z=32

## Structure for specimen

- description: SiO2 / I4_1/amd (141)
  category_description: SiO2 / I4_1/amd (141)

## 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: e4b49474-d349-4bf1-bd92-dd98eb4e41b7
  filename: band_structure.png
  content_type: image/png
  size: 73181
  md5: def4eaab16fcbe0cfdb10dc63b3511ed
- id: 97f0a152-c85e-4e0f-a464-209ac8a0b608
  filename: projected_dos.png
  content_type: image/png
  size: 37279
  md5: dbbe7f7dce816e2391280dabcd2b9797
- id: 8647da26-2a6d-4599-af44-53a1ec7d2780
  filename: thermal_properties.png
  content_type: image/png
  size: 28252
  md5: 7ad8b5f3e1b5c0a1d3badb3cc98acad1
- id: 78d28cf4-e48c-44dc-a277-04a7fc9e7bc0
  filename: total_dos.png
  content_type: image/png
  size: 26160
  md5: eb28c93a0a991fabb4e5f6e81cf843ae
- id: f0674355-1f9b-49c3-827a-65a7d2af6ac4
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 21704
  md5: 389be56042f14a1eb0d5e8f74fc092f0
- id: 9ba86f08-0d58-4901-b6ec-5c1c6ad55c29
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1240
  md5: 33ced4c9de88d0d1a0a3da77bb650f80

## Thumbnail

fileset_id: e4b49474-d349-4bf1-bd92-dd98eb4e41b7
filename: band_structure.png