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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 1-25 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 ✕
221	C₆₀H₁₈
68	C₆₀H₁₈
152	C₆₀H₁₈
17	C₆₀H₁₈
65	C₆₀H₁₈
167	C₆₀H₁₈
67	C₆₀H₁₈
63	C₆₀H₁₈
2	C₆₀H₁₈
76	C₆₀H₁₈
241	C₆₀H₁₈
405	C₆₀H₁₈
7	C₆₀H₁₈
163	C₆₀H₁₈
62	C₆₀H₁₈
59	C₆₀H₁₈
102	C₆₀H₁₈
161	C₆₀H₁₈
61	C₆₀H₁₈
83	C₆₀H₁₈
70	C₆₀H₁₈
404	C₆₀H₁₈
139	C₆₀H₁₈
98	C₆₀H₁₈
216	C₆₀H₁₈

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