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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 76-17 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 ✕
349	C₆₀H₁₈
84	C₆₀H₁₈
266	C₆₀H₁₈
302	C₆₀H₁₈
300	C₆₀H₁₈
147	C₆₀H₁₈
17	C₆₀H₁₈
85	C₆₀H₁₈
350	C₆₀H₁₈
242	C₆₀H₁₈
21	C₆₀H₁₈
282	C₆₀H₁₈
263	C₆₀H₁₈
411	C₆₀H₁₈
74	C₆₀H₁₈
195	C₆₀H₁₈
54	C₆₀H₁₈
319	C₆₀H₁₈
412	C₆₀H₁₈
339	C₆₀H₁₈
286	C₆₀H₁₈
73	C₆₀H₁₈
95	C₆₀H₁₈
360	C₆₀H₁₈
157	C₆₀H₁₈

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