Published February 14, 2024
| Version v1
Dataset
Open
Input files used for the tutorials of the calorine package
Description
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 |
Files
nep-CsPbI3-SCAN.txt
Files
(521.0 kB)
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md5:73b580f9232d6106f285bc7f18bac2d8
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md5:268222cc63759e9b53ea33d0bccf2200
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1.3 kB | Download |
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md5:8313e1029cd640af433d6e7aa2bf3f38
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1.3 kB | Download |
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md5:fffedddcf88e51805dcc858a16623e18
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759 Bytes | Download |
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md5:bdabb44cb07503197a5a83bb47522a82
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786 Bytes | Download |
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md5:76a98ce37aa503552a23883c4054f64a
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324 Bytes | Download |
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md5:3a669b43ed8bfa8609ac37ebd0788134
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52.6 kB | Preview Download |
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md5:fff758a996956f7331f2cc1be396d4ae
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md5:7104627c2ea7b8abcc9c58e548c3ba50
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37.1 kB | Preview Download |
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md5:0c8b74c09b1c677665ca22bd1d06aa40
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381.2 kB | Preview Download |
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md5:99355b4ef2aceaa6ce9ddaed68218f36
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996 Bytes | Download |
Additional details
Related works
- Is derived from
- Software: 10.5281/zenodo.995666 (DOI)
- Dataset: 10.5281/zenodo.8014365 (DOI)
- Dataset: 10.5281/zenodo.7811021 (DOI)
- Dataset: 10.5281/zenodo.10255268 (DOI)
- Is supplement to
- Software: 10.5281/zenodo.7919206 (DOI)
Software
- Repository URL
- https://gitlab.com/materials-modeling/calorine/
- Programming language
- Python
- Development Status
- Active