property_id
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timestamp[us] | dataset_id
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int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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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 |
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PO_1000899697058978856494877
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DS_mma0w04wa4cs_0
| 1
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LAMMPS
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C-GAP-17
| null |
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PO_1000936086174495492619288
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| 2025-04-16T21:44:51
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DS_mma0w04wa4cs_0
| 1
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LAMMPS
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C-GAP-17
| null |
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data/MD/4969/MD_5664388328621623252854969.json
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|
{"density": 2.6, "hash": "4696679197287174752667086163040955009948506805553452140779332772656938864954339501350564374054248104316058184608720689698602319981352367645017856017880346", "id": "MD_4696679197287174752667086"}
|
PO_1000908630836860867395461
| "100090863083686086739546184782113773923676327630567755717727965094777325811813837909503151701845421(...TRUNCATED)
| 2025-04-16T19:00:55
|
DS_mma0w04wa4cs_0
| 1
|
LAMMPS
|
C-GAP-17
| null | [[-0.61052189,-5.91447174,2.02107518],[4.59930975,0.59304966,-7.81000254],[0.0642408,6.25619198,4.01(...TRUNCATED)
|
[] | null | null | null | null | null | null | 10.620926
| 4.394959
| null |
CO_3143251379046066616749309
| "314325137904606661674930975694390299492576208201466622011750492802431059381544273023703237978485223(...TRUNCATED)
| "752755411343448087210265531679622216043424024696114987973453535146562014840412319077709104280333538(...TRUNCATED)
|
[
[
13.284255521989394,
0,
0
],
[
0,
13.284255521989394,
0
],
[
0,
0,
13.284255521989394
]
] | [[2.87638671,1.49985887,0.78858263],[8.70084198,7.44470934,6.71868493],[7.24706619,2.82263861,7.4162(...TRUNCATED)
|
[
true,
true,
true
] |
C200
|
C
|
A
|
[
"C"
] |
[
1
] | [6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)
| 200
| 1
| 3
|
[
1,
1,
1
] |
[
"density-1.7-T-2300"
] | null |
data/MD/8676/MD_4710891360391418863518676.json
|
data/MD/9698/MD_1132401233671719810089698.json
| null | "{\"anneal-temp\": 2300, \"gap-17-energy\": [-157.40651474, -157.11146772, -157.65514885, -156.69187(...TRUNCATED)
| "{\"density\": 1.7, \"hash\": \"47108913603914188635186767860043538272453239113049348607150712815519(...TRUNCATED)
|
End of preview. Expand
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Cite this dataset
Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90ee
Cite this dataset
Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90eeThis 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_mma0w04wa4cs_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
C Gardner 2022
Description
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
Dataset authors
John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer
Publication
https://doi.org/10.1039/D2DD00137C
Original data link
https://github.com/jla-gardner/carbon-data
License
CC-BY-4.0
Number of unique molecular configurations
115199
Number of atoms
23039800
Elements included
C
Properties included
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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