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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
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000088476795470396734323
|
10000884767954703967343231013058588109668835544022983759796903467282392564351746355169516947653608389665125459104086531436332740770584041798360225976897583
| 2025-04-16T18:54:05
|
DS_sh7jt3ptmde4_0
| 1
|
CP2K
|
DFT-PBE-D3
| -60,038.092741
|
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DFT-PBE-D3
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| [[0.059292436,0.0590915442,0.0408875557],[-0.0032776701,-0.0131824487,-0.0327295617],[-0.025734845,-(...TRUNCATED)
| [[0.00808484622880193,0.00031506462945686244,-0.001816312262164299],[0.00031506462945686244,0.009737(...TRUNCATED)
| false
| null | null | null | null | null | 0.167442
| 0.053841
| null |
CO_5030074131725982408729181
| "503007413172598240872918150763127716715697111126313423219362153456293975296587519450273197176207931(...TRUNCATED)
| "857649311119406141111179725220835756225040790572011823252511702303182059335085206789375430287551270(...TRUNCATED)
|
[
[
15.3195861428,
0,
0
],
[
0,
15.3008129923,
0
],
[
0,
0,
18.3141519761
]
] | [[31.7368419314,-9.8278660226,42.7123401933],[32.0932147416,-9.4929575035,43.7685321368],[30.3595054(...TRUNCATED)
|
[
true,
true,
true
] |
C96H96N64Zn16
|
C6H6N4Zn
|
A6B6C4D
|
[
"C",
"H",
"N",
"Zn"
] |
[
0.35294117647058826,
0.35294117647058826,
0.23529411764705882,
0.058823529411764705
] | [6,1,6,1,6,1,6,1,6,1,6,1,6,1,6,1,6,1,6,1,6,1,6,1,7,7,7,7,7,7,7,7,30,30,6,1,6,1,6,1,6,1,6,1,6,1,6,1,6(...TRUNCATED)
| 272
| 4
| 0
|
[
0,
0,
0
] |
[
"zif_4_crystal_1500K_volume_change-2_24752"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2696/MD_1014206509455877932032696.json
| null | "{\"elastic_const_qty\": -2207.937188271, \"kinetic_energy\": 1.847103039, \"temperature\": 1434.854(...TRUNCATED)
| "{\"hash\": \"10868450558671247443152026947160338505683745266658651051718065983487878962987857602829(...TRUNCATED)
|
End of preview.
Cite this dataset
Castel, N., Andre, D., Edwards, C., Evans, J. D., and Coudert, F. ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023. ColabFit, 2023. https://doi.org/10.60732/a6b0da5e
Cite this dataset
Castel, N., Andre, D., Edwards, C., Evans, J. D., and Coudert, F. ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023. ColabFit, 2023. https://doi.org/10.60732/a6b0da5eThis 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_sh7jt3ptmde4_0
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Dataset Name
ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023
Description
This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at temperatures of 1500K and 1750K; and three trajectories of the ZIF-4 crystal: one at 300K and two at 1500K. Data was generated at the DFT-PBE-D3 level of theory.
Dataset authors
Nicolas Castel, Dune Andre, Connor Edwards, Jack D. Evans, Francois-Xavier Coudert
Publication
https://doi.org/10.26434/chemrxiv-2023-8003d
Original data link
https://doi.org/10.5281/zenodo.10015594
License
CC-BY-4.0
Number of unique molecular configurations
1189732
Number of atoms
323607104
Elements included
C, H, N, Zn
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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