# Ab-initio phonon calculation for Na3SiSnBO7 / P2_1/m (11) / materials id 772986

https://mdr.nims.go.jp/datasets/f48fdf8e-1dc2-42bb-93f6-14c522ef6cb8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/f60feb00-c466-4345-b5f5-334a885b0a6d/download) ([Detail](https://mdr.nims.go.jp/filesets/f60feb00-c466-4345-b5f5-334a885b0a6d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e14177d4-7883-4ed6-a829-855fcabb59ec/download) ([Detail](https://mdr.nims.go.jp/filesets/e14177d4-7883-4ed6-a829-855fcabb59ec.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6acb4936-2af4-48ba-9aee-b54d66772058/download) ([Detail](https://mdr.nims.go.jp/filesets/6acb4936-2af4-48ba-9aee-b54d66772058.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/555c78ee-ddb8-422a-b126-582cd520b2f0/download) ([Detail](https://mdr.nims.go.jp/filesets/555c78ee-ddb8-422a-b126-582cd520b2f0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dbdcf7b-ab6f-4841-8c78-90a320382316/download) ([Detail](https://mdr.nims.go.jp/filesets/8dbdcf7b-ab6f-4841-8c78-90a320382316.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4c72e0b-7110-4492-b8cb-535be96a3841/download) ([Detail](https://mdr.nims.go.jp/filesets/d4c72e0b-7110-4492-b8cb-535be96a3841.md))

## Id

f48fdf8e-1dc2-42bb-93f6-14c522ef6cb8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-772986

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:44:26.527670Z

## Updated at

2023-05-14T10:02:55.807479Z

## Published at

2023-05-14T14:53:53.326034Z

## 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 Na3SiSnBO7 / P2_1/m (11) / materials id
    772986
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3SiSnBO7 / P2_1/m (11)
    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: Na3SiSnBO7
  schema: not_defined
- subject: P2_1/m (11)
  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-772986/
  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: Na3SiSnBO7
  description: Na3SiSnBO7
  identifier: mp-772986

## Chemical composition

- identifier: mp-772986
  description: Na3SiSnBO7, Z=2

## Structure for specimen

- description: Na3SiSnBO7 / P2_1/m (11)
  category_description: Na3SiSnBO7 / P2_1/m (11)

## 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: f60feb00-c466-4345-b5f5-334a885b0a6d
  filename: band_structure.png
  content_type: image/png
  size: 58857
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- id: e14177d4-7883-4ed6-a829-855fcabb59ec
  filename: projected_dos.png
  content_type: image/png
  size: 45755
  md5: b5b7af26d53d9eda4f4eee0b9ad23125
- id: 6acb4936-2af4-48ba-9aee-b54d66772058
  filename: thermal_properties.png
  content_type: image/png
  size: 27363
  md5: 33a156217cae405674859589e9551ddc
- id: 555c78ee-ddb8-422a-b126-582cd520b2f0
  filename: total_dos.png
  content_type: image/png
  size: 25339
  md5: 6722e3aa2fda9dba6fbf5de13564ee11
- id: 8dbdcf7b-ab6f-4841-8c78-90a320382316
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 47840
  md5: c711fdd7031ca78b607d018ff822c397
- id: d4c72e0b-7110-4492-b8cb-535be96a3841
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1128
  md5: 59aa6bc82f6d4f7d71abf828123666a9

## Thumbnail

fileset_id: f60feb00-c466-4345-b5f5-334a885b0a6d
filename: band_structure.png