property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000734578828050475881424
|
10007345788280504758814244165160165675637918915359555736586751119102819455254325744709992494636095002397351254286409564051525401268305606011179242772429060
| 2025-04-16T20:11:06
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -903.315672
|
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Mg192Sb128
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A3B2
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data/MD/7949/MD_1048777335923896893707949.json
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{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
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PO_1002136452109420186123689
|
1002136452109420186123689265936982853181568542921616803915827672893860786255700879505786914439731446071231797102842511196776725757024137135370466568829799
| 2025-04-16T18:54:39
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -930.237754
|
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DS_eyo7scxvrfq0_0
| 1
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VASP
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DFT-PBE
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Mg192Sb128
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Mg3Sb2
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A3B2
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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Mg192Sb128
|
Mg3Sb2
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A3B2
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[
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0.4
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DS_eyo7scxvrfq0_0
| 1
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VASP
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DFT-PBE
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Mg64Sb192
|
MgSb3
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A3B
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data/MD/4572/MD_1473458686882553426854572.json
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PO_4997989316717986435609486
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| 2025-04-16T16:54:28
|
DS_eyo7scxvrfq0_0
| 1
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VASP
|
DFT-PBE
| -901.084526
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[] | null | null | null | null | null | null | 3.366505
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Mg192Sb128
|
Mg3Sb2
|
A3B2
|
[
"Mg",
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[
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0.4
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| 320
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data/MD/2066/MD_1328660671834394885992066.json
|
data/MD/4139/MD_9623503344734059568884139.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d
Cite this dataset
Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1dThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_eyo7scxvrfq0_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DAS MLIP CoSb MgSb
Description
Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).
Dataset authors
Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang
Publication
https://doi.org/10.1103/PhysRevB.104.094310
Original data link
https://doi.org/10.1103/PhysRevB.104.094310
License
CC-BY-4.0
Number of unique molecular configurations
846
Number of atoms
247744
Elements included
Mg, Sb
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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