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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 351-17 out of 17

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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200

ID ✕	Formula ✕
66	C₆₀H₂₄
67	C₆₀H₂₄
52	C₆₀H₂₄
25	C₆₀H₂₄
87	C₆₀H₂₄
107	C₆₀H₂₄
90	C₆₀H₂₄
115	C₆₀H₂₄
70	C₆₀H₂₄
48	C₆₀H₂₄
126	C₆₀H₂₄
99	C₆₀H₂₄
109	C₆₀H₂₄
21	C₆₀H₂₄
51	C₆₀H₂₄
53	C₆₀H₂₄
146	C₆₀H₂₄
13	C₆₀H₂₄
56	C₆₀H₂₄
10	C₆₀H₂₄
4	C₆₀H₂₄
108	C₆₀H₂₄
290	C₆₀H₂₄
45	C₆₀H₂₄
84	C₆₀H₂₄

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