Input files used for the tutorials of the calorine package
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https://zenodo.org/record/10658777
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资源简介：
This record contains input files that are used in the notebooks and examples included in the documentation of the calorine package.
These files have been compiled from several different sources as referenced in the tables below.
NEP models
File
Source
nep-PbTe.txt
https://zenodo.org/records/10108287
nep-CsPbI3-SCAN.txt
https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txt
nep-graphite-CX.txt
https://zenodo.org/records/7811021/files/nep-C-CX.txt
nep-dipole-PTAF.txt
https://zenodo.org/records/10255268
Structures
File
Source
CsPbI3-cubic-Pm-3m.xyz
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyz
CsPbI3-delta-Pnma.xyz
https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyz
CsPbI3-orthorhombic-Pnma.xyz
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyz
CsPbI3-tetragonal-I4mcm.xyz
https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyz
CsPbI3-tetragonal-P4mbm.xyz
https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyz
graphite-prim.xyz
n/a
PTAF-monomer.xyz
n/a
本数据集收录了calorine软件包文档中配套Jupyter笔记本与示例所用的输入文件。所有文件均取自多个不同来源，具体来源详见下述表格。
### NEP模型
| 文件名 | 来源 |
| :---: | :---: |
| nep-PbTe.txt | https://zenodo.org/records/10108287 |
| nep-CsPbI3-SCAN.txt | https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txt |
| nep-graphite-CX.txt | https://zenodo.org/records/7811021/files/nep-C-CX.txt |
| nep-dipole-PTAF.txt | https://zenodo.org/records/10255268 |
### 结构文件
| 文件名 | 来源 |
| :---: | :---: |
| CsPbI3-cubic-Pm-3m.xyz | https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyz |
| CsPbI3-delta-Pnma.xyz | https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyz |
| CsPbI3-orthorhombic-Pnma.xyz | https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyz |
| CsPbI3-tetragonal-I4mcm.xyz | https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyz |
| CsPbI3-tetragonal-P4mbm.xyz | https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyz |
| graphite-prim.xyz | 无 |
| PTAF-monomer.xyz | 无 |
创建时间：
2024-02-20
