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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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VASP
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DS_ouwlietscprn_0
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VASP
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V
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A
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PO_1005331037399850389299253
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| 2025-04-16T19:06:05
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DS_ouwlietscprn_0
| 1
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VASP
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CO_3332601011291327216988317
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V2
|
V
|
A
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[
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[
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1004386456390653263550885
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| 2025-04-16T15:41:03
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DS_ouwlietscprn_0
| 1
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VASP
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DFT-PBE
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CO_2584155491394327099323316
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V
|
V
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A
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[
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[
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[
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data/MD/0781/MD_1618947343884715919650781.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4940043294311840661486541
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| 2025-04-16T21:51:46
|
DS_ouwlietscprn_0
| 1
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VASP
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DFT-PBE
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[
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CO_6579628521534634847336803
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V2
|
V
|
A
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[
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[
1
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[
23,
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| 1
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[
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data/MD/0781/MD_1618947343884715919650781.json
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data/MD/2770/MD_9785073725370572482662770.json
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PO_4940329205511769966437960
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| 2025-04-16T21:22:14
|
DS_ouwlietscprn_0
| 1
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VASP
|
DFT-PBE
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[
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CO_1220483661213050396989630
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V
|
V
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A
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[
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[
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data/MD/0781/MD_1618947343884715919650781.json
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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PO_4961123217655843165723275
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| 2025-04-16T22:03:29
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DS_ouwlietscprn_0
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A
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| 2025-04-16T15:45:10
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DS_ouwlietscprn_0
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VASP
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A
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PO_1006601610099320043693794
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| 2025-04-16T17:56:50
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DS_ouwlietscprn_0
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VASP
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CO_1308390168502245996936995
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V2
|
V
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A
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[
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[
1
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[
23,
23
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| 1
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[
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1
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[
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data/MD/0781/MD_1618947343884715919650781.json
|
data/MD/7394/MD_1272092976825036059217394.json
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PO_1006614549457539664236217
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| 2025-04-17T17:35:57
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DS_ouwlietscprn_0
| 1
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VASP
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DFT-PBE
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[
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CO_2764140931007714849457423
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V
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1006965783024413338212320
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| 2025-04-16T16:45:11
|
DS_ouwlietscprn_0
| 1
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VASP
|
DFT-PBE
| -8.988382
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[
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CO_8858159959551787889100632
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V
|
V
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A
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[
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[
1
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[
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[
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[
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data/MD/0781/MD_1618947343884715919650781.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_1006881868861043410413400
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| 2025-04-16T19:56:50
|
DS_ouwlietscprn_0
| 1
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VASP
|
DFT-PBE
| -8.967676
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[
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CO_2090790078016830621295435
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V
|
V
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A
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[
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data/MD/0781/MD_1618947343884715919650781.json
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data/MD/0237/MD_7940789923608474251760237.json
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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DS_ouwlietscprn_0
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0.01342321,
-0.05517776,
-0.21357357
],
[
1.37324745,
1.47948347,
1.34942263
],
[
2.9035622,
-0.06017491,
-0.08978486
],
[
4.46842914,
1.38090958,
1.4312803
],
[
5.94619795,
-0.15513781,
-0.00130571
],
[
7.46093626,
1.40472566,
1.55840466
],
[
9.01795747,
-0.05128438,
0.08434881
],
[
10.52275359,
1.49626829,
1.54421845
],
[
12.05270218,
0.02845872,
0.03495128
],
[
13.5564768,
1.61524694,
1.58157396
],
[
15.12059324,
0.18827798,
0.1476045
],
[
16.44910396,
1.71798428,
1.56243959
]
] |
[
true,
true,
true
] |
V12
|
V
|
A
|
[
"V"
] |
[
1
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_100"
] | null |
data/MD/0781/MD_1618947343884715919650781.json
|
data/MD/9735/MD_4659839076329245619199735.json
| null |
{"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"}
|
{"POTCAR": "PAW_PBE V_sv 02Aug2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "1618947343884715919650781165400478360554909711701205905632499066781697235271861016635116292261692133009993887621509693431422712739081352168333546782957624", "id": "MD_1618947343884715919650781"}
|
End of preview. Expand
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Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. V PRM2019. ColabFit, 2023. https://doi.org/10.60732/aad06a25
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. V PRM2019. ColabFit, 2023. https://doi.org/10.60732/aad06a25This 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_ouwlietscprn_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
V PRM2019
Description
This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
Dataset authors
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevMaterials.4.093802
Original data link
https://gitlab.com/acclab/gap-data/-/tree/master
License
CC-BY-4.0
Number of unique molecular configurations
3801
Number of atoms
46454
Elements included
V
Properties included
energy, atomic forces, cauchy stress
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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