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ASE database

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age	Time since creation
calculator	ASE-calculator name
charge	Net charge in unit cell	\|e\|
energy	Total energy	eV
fmax	Maximum force	eV/Ang
formula	Chemical formula
id	Uniqe row ID
magmom	Magnetic moment	au
mass	Sum of atomic masses in unit cell	au
natoms	Number of atoms
pbc	Periodic boundary conditions
perms_num
smax	Maximum stress on unit cell	eV/Ang³
unique_id	Random (unique) ID
user	Username
volume	Volume of unit cell	Ang³

Displaying rows 126-127 out of 127

Database file
JSON file
VASP file
last_column file

Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)

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ID ✕	Formula ✕
115	C₆₀H₁₈
247	C₆₀H₁₈
271	C₆₀H₁₈
4	C₆₀H₁₈
86	C₆₀H₁₈
54	C₆₀H₁₈
125	C₆₀H₁₈
293	C₆₀H₁₈
409	C₆₀H₁₈
233	C₆₀H₁₈
364	C₆₀H₁₈
345	C₆₀H₁₈
322	C₆₀H₁₈
20	C₆₀H₁₈
198	C₆₀H₁₈
38	C₆₀H₁₈
211	C₆₀H₁₈
184	C₆₀H₁₈
405	C₆₀H₁₈
291	C₆₀H₁₈
394	C₆₀H₁₈
317	C₆₀H₁₈
292	C₆₀H₁₈
398	C₆₀H₁₈
360	C₆₀H₁₈

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