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
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string | formation_energy
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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_1001219522965048582417452
|
1001219522965048582417452728204756271086130950637491296842196361780996416623925816318210781517673848099054563236675413399663877604401591760108522544479196
| 2025-04-16T16:29:01
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -747.235388
|
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1001363516250789498652478
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| 2025-04-17T17:35:57
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -613.745396
|
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Ni21Pt114
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Ni7Pt38
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A38B7
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1001311658913730893078997
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| 2025-04-16T17:03:28
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -914.366908
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Ni161Pt46
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Ni7Pt2
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A7B2
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[
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| 2
| 0
|
[
0,
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[
"PtNi_5587"
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1001456233463270218894780
|
10014562334632702188947804805039150878728190588760078748952036414765612282606017975898647012886880422826434385467717626775904379688297220094674116428102480
| 2025-04-16T21:51:00
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -660.78585
|
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Ni87Pt85
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A87B85
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1002551538691306062085589
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| 2025-04-16T17:52:48
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -673.088005
|
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data/MD/6261/MD_6481145962793150891106261.json
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{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
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PO_1002913862126312893681955
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| 2025-04-16T21:51:00
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DS_l3xhsrlgu8tq_0
| 1
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VASP
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DFT-rPBE
| -767.381555
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1003011962164412163118108
|
10030119621644121631181083670296158525627039763912838337375700192949936374000401585114339655313904332492117457409735926782460258048183046218587049244179807
| 2025-04-16T20:34:49
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -936.670211
|
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Ni105Pt102
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Ni35Pt34
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A35B34
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1000162241374346730638421
|
10001622413743467306384215073270836285878799830348648664935807141575026087265163175245988056838337058513490108947557271581006218441752707906460523032660210
| 2025-04-16T18:45:49
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -904.574982
|
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A178B29
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[
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
PO_1000140177732833723016315
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| 2025-04-16T15:43:17
|
DS_l3xhsrlgu8tq_0
| 1
|
VASP
|
DFT-rPBE
| -927.641794
|
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[
true,
true,
true
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Ni98Pt109
|
Ni98Pt109
|
A109B98
|
[
"Ni",
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[
0.47342995169082125,
0.5265700483091788
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| 2
| 0
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[
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[
"PtNi_2490"
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data/MD/6261/MD_6481145962793150891106261.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoints": {"value": 500, "units": "Ang^-3"}, "kpoints-scheme": "Monkhorst-Pack, reciprocal cell", "sigma": 0.1}, "hash": "6481145962793150891106261740911434396297906902174155977487241026680972153563592191142093308598085918434643264762391161640385251130408387653812872487184050", "id": "MD_6481145962793150891106261"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. PtNi alloy NPJ2022. ColabFit, 2023. https://doi.org/10.60732/9d0ff0eb
Cite this dataset
Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. PtNi alloy NPJ2022. ColabFit, 2023. https://doi.org/10.60732/9d0ff0ebThis 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_l3xhsrlgu8tq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
PtNi alloy NPJ2022
Description
DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are calculated using DFT. All reference DFT calculations for the training set of 6828 Pt-Ni alloy structures have been performed using the Vienna Ab initio Simulation Package (VASP) with the spin-polarized revised Perdew-Burke-Ernzerhof (rPBE) exchange-correlation functional.
Dataset authors
Shuang Han, Giovanni Barcaro, Alessandro Fortunelli, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen
Publication
https://doi.org/10.1038/s41524-022-00807-6
Original data link
https://zenodo.org/record/5645281#.Y2CPkeTMJEa
License
CC-BY-4.0
Number of unique molecular configurations
6820
Number of atoms
1072856
Elements included
Ni, Pt
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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