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Zr_Sn_JNM_2024

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interatomic potential
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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
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2025-04-16T21:37:22
DS_6woak771jubv_0
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VASP
DFT-PBE
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SnZr64
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2025-04-16T18:44:30
DS_6woak771jubv_0
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VASP
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A
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2025-04-16T15:45:59
DS_6woak771jubv_0
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VASP
DFT-PBE
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2025-04-16T15:45:08
DS_6woak771jubv_0
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SnZr64
SnZr64
A64B
[ "Sn", "Zr" ]
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65
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data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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2025-04-16T18:18:40
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr72
Zr
A
[ "Zr" ]
[ 1 ]
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72
1
0
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1001258858690458700946300
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2025-04-16T17:20:23
DS_6woak771jubv_0
1
VASP
DFT-PBE
-396.533394
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SnZr62
SnZr62
A62B
[ "Sn", "Zr" ]
[ 0.015873015873015872, 0.9841269841269841 ]
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63
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data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1001291272095816670800299
10012912720958166708002992898631302726248550967731853532818869698114852360579509250853853761077536425884267291091997850267307733818489061750223008191595985
2025-04-16T16:43:28
DS_6woak771jubv_0
1
VASP
DFT-PBE
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2025-04-17T17:45:49
DS_6woak771jubv_0
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DFT-PBE
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SnZr63
SnZr63
A63B
[ "Sn", "Zr" ]
[ 0.015625, 0.984375 ]
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64
2
0
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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2025-04-16T21:51:46
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr64
Zr
A
[ "Zr" ]
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64
1
0
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null
null
null
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2025-04-16T18:12:40
DS_6woak771jubv_0
1
VASP
DFT-PBE
-25.437017
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null
null
null
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null
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null
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Zr4
Zr
A
[ "Zr" ]
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[ 40, 40, 40, 40 ]
4
1
0
[ 0, 0, 0 ]
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1001488229951483718495651
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2025-04-16T22:03:29
DS_6woak771jubv_0
1
VASP
DFT-PBE
-12.300751
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null
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null
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[ true, true, true ]
Sn4
Sn
A
[ "Sn" ]
[ 1 ]
[ 50, 50, 50, 50 ]
4
1
0
[ 0, 0, 0 ]
[ "ZrSn_22271" ]
null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1000003854905476182798943
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2025-04-16T21:37:17
DS_6woak771jubv_0
1
VASP
DFT-PBE
-25.117565
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true
null
null
null
null
null
0.069329
0.069329
null
CO_9661415820030032404285523
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Sn8
Sn
A
[ "Sn" ]
[ 1 ]
[ 50, 50, 50, 50, 50, 50, 50, 50 ]
8
1
0
[ 0, 0, 0 ]
[ "ZrSn_17579" ]
null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
{"input": {"ediff": 1e-05, "ediffg": 0.1, "encut": {"value": 400, "units": "eV"}, "kpoint-scheme": "gamma-centered", "kspacing": {"value": 0.03, "units": "2*pi/Ang"}}, "hash": "9947179512540803424369017564439767796641319821523310391606382219573515286545123374705416786073710187152787603397664847453101023664730374009361315753698747", "id": "MD_9947179512540803424369017"}
PO_1000013005991284559986066
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2025-04-16T17:08:59
DS_6woak771jubv_0
1
VASP
DFT-PBE
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2025-04-16T17:31:19
DS_6woak771jubv_0
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2025-04-16T20:16:51
DS_6woak771jubv_0
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VASP
DFT-PBE
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2025-04-16T19:57:47
DS_6woak771jubv_0
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VASP
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SnZr64
SnZr64
A64B
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2025-04-16T22:03:29
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr4
Zr
A
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4
1
0
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2025-04-16T21:12:08
DS_6woak771jubv_0
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DFT-PBE
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Zr4
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A
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null
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null
null
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2025-04-16T20:58:52
DS_6woak771jubv_0
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VASP
DFT-PBE
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Sn4
Sn
A
[ "Sn" ]
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4
1
0
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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2025-04-16T15:45:08
DS_6woak771jubv_0
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VASP
DFT-PBE
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SnZr
SnZr
AB
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2
2
0
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2025-04-16T21:56:50
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Sn8
Sn
A
[ "Sn" ]
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8
1
0
[ 0, 0, 0 ]
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1000454656914585026089200
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2025-04-16T17:32:32
DS_6woak771jubv_0
1
VASP
DFT-PBE
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SnZr79
SnZr79
A79B
[ "Sn", "Zr" ]
[ 0.0125, 0.9875 ]
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80
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1000446346880245865579829
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2025-04-16T21:21:56
DS_6woak771jubv_0
1
VASP
DFT-PBE
-291.743635
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SnZr46
SnZr46
A46B
[ "Sn", "Zr" ]
[ 0.02127659574468085, 0.9787234042553191 ]
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47
2
0
[ 0, 0, 0 ]
[ "ZrSn_5513" ]
null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1000698964800447078049806
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2025-04-17T18:48:22
DS_6woak771jubv_0
1
VASP
DFT-PBE
-392.703119
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SnZr63
SnZr63
A63B
[ "Sn", "Zr" ]
[ 0.015625, 0.984375 ]
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64
2
0
[ 0, 0, 0 ]
[ "ZrSn_23671" ]
null
data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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PO_1000778085282424840133321
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2025-04-16T18:08:56
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr
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2025-04-16T16:46:28
DS_6woak771jubv_0
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DFT-PBE
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SnZr63
SnZr63
A63B
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2025-04-16T16:29:31
DS_6woak771jubv_0
1
VASP
DFT-PBE
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SnZr71
SnZr71
A71B
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72
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null
null
null
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2025-04-16T17:18:18
DS_6woak771jubv_0
1
VASP
DFT-PBE
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SnZr95
SnZr95
A95B
[ "Sn", "Zr" ]
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96
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0
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data/MD/9017/MD_9947179512540803424369017.json
null
null
null
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2025-04-16T17:12:08
DS_6woak771jubv_0
1
VASP
DFT-PBE
-12.380195
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Sn4
Sn
A
[ "Sn" ]
[ 1 ]
[ 50, 50, 50, 50 ]
4
1
0
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null
data/MD/9017/MD_9947179512540803424369017.json
null
null
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PO_1001766714070854718876976
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2025-04-17T18:16:17
DS_6woak771jubv_0
1
VASP
DFT-PBE
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2025-04-16T21:38:17
DS_6woak771jubv_0
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DFT-PBE
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2025-04-16T16:08:30
DS_6woak771jubv_0
1
VASP
DFT-PBE
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2025-04-16T19:02:27
DS_6woak771jubv_0
1
VASP
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2025-04-16T20:15:53
DS_6woak771jubv_0
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2025-04-16T17:33:30
DS_6woak771jubv_0
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VASP
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2025-04-16T18:56:50
DS_6woak771jubv_0
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Sn4
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2025-04-16T16:57:01
DS_6woak771jubv_0
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DFT-PBE
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Zr64
Zr
A
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64
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2025-04-16T19:04:44
DS_6woak771jubv_0
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Zr72
Zr
A
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2025-04-16T21:38:17
DS_6woak771jubv_0
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Sn4
Sn
A
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4
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0
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2025-04-16T16:09:52
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr2
Zr
A
[ "Zr" ]
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2
1
0
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2025-04-16T21:13:01
DS_6woak771jubv_0
1
VASP
DFT-PBE
-12.183477
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Sn4
Sn
A
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4
1
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2025-04-16T19:02:16
DS_6woak771jubv_0
1
VASP
DFT-PBE
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Zr4
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40 ]
4
1
0
[ 0, 0, 0 ]
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null
data/MD/9017/MD_9947179512540803424369017.json
null
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End of preview. Expand in Data Studio

Cite this dataset Mei, H., Chen, L., Wang, F., Liu, G., Hu, J., Lin, W., Shen, Y., Li, J., and Kong, L. Zr Sn JNM 2024. ColabFit, 2023. https://doi.org/10.60732/8f77465e

This 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_6woak771jubv_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

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Dataset Name

Zr Sn JNM 2024

Description

This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with different structures, defects, and compositions. Energies, forces, and stresses are calculated at the DFT level of theory. Includes 23,956 total configurations.

Dataset authors

Haojie Mei, Liang Chen, Feifei Wang, Guisen Liu, Jing Hu, Weitong Lin, Yao Shen, Jinfu Li, Lingti Kong

Publication

https://doi.org/10.1016/j.jnucmat.2023.154794

Original data link

https://github.com/meihaojie/Zr_Sn_system

License

CC-BY-4.0

Number of unique molecular configurations

23232

Number of atoms

680289

Elements included

Sn, Zr

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. If cs/ 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:

Downloads last month
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Size of downloaded dataset files:
17.3 MB
Size of the auto-converted Parquet files:
17.3 MB
Number of rows:
23,522