Datasets:
colabfit
/
GFN-xTB_JCIM_2021

Dataset card Data Studio Files
xet
Community
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
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nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
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configuration_metadata_path
string
hash
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configuration_metadata
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property_metadata
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2025-04-16T17:39:39
DS_0x8ozlt9g3y5_0
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C3H9ClO3Si
C3ClH9O3Si
A9B3C3DE
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C6H16OSi
C6H16OSi
A16B6CD
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DS_0x8ozlt9g3y5_0
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C5H14OSi
C5H14OSi
A14B5CD
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C9H21NOSi
C9H21NOSi
A21B9CDE
[ "C", "H", "N", "O", "Si" ]
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1318/MD_5010390958221938575701318.json
null
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PO_1000825351112625136313212
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2025-04-16T16:45:20
DS_0x8ozlt9g3y5_0
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C6H17OPSi
C6H17OPSi
A17B6CDE
[ "C", "H", "O", "P", "Si" ]
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1581/MD_5837458855196853371011581.json
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PO_1000819659496979933876437
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2025-04-16T15:42:59
DS_0x8ozlt9g3y5_0
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C8H18O3Si
C8H18O3Si
A18B8C3D
[ "C", "H", "O", "Si" ]
[ 0.26666666666666666, 0.6, 0.1, 0.03333333333333333 ]
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/2101/MD_7594874619317637012312101.json
null
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PO_1000881081232955903517110
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2025-04-16T16:31:58
DS_0x8ozlt9g3y5_0
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C5H8O4Si
C5H8O4Si
A8B5C4D
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C8H18O3Si
A18B8C3D
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C9H16O2Si
C9H16O2Si
A16B9C2D
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C9H22O2Si
C9H22O2Si
A22B9C2D
[ "C", "H", "O", "Si" ]
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C8H18O3Si
C8H18O3Si
A18B8C3D
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C7H16O3Si
C7H16O3Si
A16B7C3D
[ "C", "H", "O", "Si" ]
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data/MD/5024/MD_4388859836347447040975024.json
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C4H10N4O2Si
C4H10N4O2Si
A10B4C4D2E
[ "C", "H", "N", "O", "Si" ]
[ 0.19047619047619047, 0.47619047619047616, 0.19047619047619047, 0.09523809523809523, 0.047619047619047616 ]
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C5H13NO2Si
C5H13NO2Si
A13B5C2DE
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C2H7N3O2Si
C2H7N3O2Si
A7B3C2D2E
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C7H17NO2Si
C7H17NO2Si
A17B7C2DE
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C9H20O2Si
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C8H21NOSi
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C5H15NO3Si
C5H15NO3Si
A15B5C3DE
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C9H22O2Si
C9H22O2Si
A22B9C2D
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C8H18O2Si
C8H18O2Si
A18B8C2D
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C10H24OSi
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C11H22OSi
C11H22OSi
A22B11CD
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2025-04-16T21:37:17
DS_0x8ozlt9g3y5_0
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C7H16O2Si
C7H16O2Si
A16B7C2D
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C5H14O2SSi
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C7H11NO2Si
A11B7C2DE
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C11H16OSi
C11H16OSi
A16B11CD
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C7H16OSi
C7H16OSi
A16B7CD
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C9H14O2Si
C9H14O2Si
A14B9C2D
[ "C", "H", "O", "Si" ]
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C11H18OSi
C11H18OSi
A18B11CD
[ "C", "H", "O", "Si" ]
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C10H21NOSi
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C7H17ClO2Si
C7ClH17O2Si
A17B7C2DE
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CHCl3O2Si
CCl3HO2Si
A3B2CDE
[ "C", "Cl", "H", "O", "Si" ]
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C8H14OSi
C8H14OSi
A14B8CD
[ "C", "H", "O", "Si" ]
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DS_0x8ozlt9g3y5_0
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C9H16OSi
C9H16OSi
A16B9CD
[ "C", "H", "O", "Si" ]
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C11H22OSi
C11H22OSi
A22B11CD
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C6H12O3Si
C6H12O3Si
A12B6C3D
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C7H11NOSi
C7H11NOSi
A11B7CDE
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C7H16O4Si
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C9H17NO2Si
C9H17NO2Si
A17B9C2DE
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C7H16O4Si
C7H16O4Si
A16B7C4D
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C8H14N2O2Si
C8H14N2O2Si
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C7H16N2O2Si
C7H16N2O2Si
A16B7C2D2E
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C8H18OSi
C8H18OSi
A18B8CD
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C10H21NOSi
C10H21NOSi
A21B10CDE
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C6H6N4O2Si
C6H6N4O2Si
A6B6C4D2E
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C8H14O2Si
C8H14O2Si
A14B8C2D
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C8H20OSi
C8H20OSi
A20B8CD
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C3H4O4Si
C3H4O4Si
A4B4C3D
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C6H15N3O2Si
C6H15N3O2Si
A15B6C3D2E
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C9H16OSi
C9H16OSi
A16B9CD
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C7H16O2Si
C7H16O2Si
A16B7C2D
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C5H12O2Si
C5H12O2Si
A12B5C2D
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C8H21NO2Si
C8H21NO2Si
A21B8C2DE
[ "C", "H", "N", "O", "Si" ]
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C6H8O5Si
C6H8O5Si
A8B6C5D
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C8H20O3Si
C8H20O3Si
A20B8C3D
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C6H15N3O2Si
C6H15N3O2Si
A15B6C3D2E
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C6H13N3O2Si
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C8H18O2Si
C8H18O2Si
A18B8C2D
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C6H15ClO2Si
C6ClH15O2Si
A15B6C2DE
[ "C", "Cl", "H", "O", "Si" ]
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C6H16O3Si
C6H16O3Si
A16B6C3D
[ "C", "H", "O", "Si" ]
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C7H14O3Si
C7H14O3Si
A14B7C3D
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C7H19NO2Si
C7H19NO2Si
A19B7C2DE
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C9H18O2Si
C9H18O2Si
A18B9C2D
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C6H15ClO2Si
C6ClH15O2Si
A15B6C2DE
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C9H18OSi
C9H18OSi
A18B9CD
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C5H13N3O2Si
C5H13N3O2Si
A13B5C3D2E
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