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SAGAR
Database
MATLAB-code
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/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-200 out of 414
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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)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
1
C
60
H
24
58M
2
C
60
H
24
58M
3
C
60
H
24
58M
4
C
60
H
24
58M
5
C
60
H
24
58M
6
C
60
H
24
58M
7
C
60
H
24
58M
8
C
60
H
24
58M
9
C
60
H
24
58M
10
C
60
H
24
58M
11
C
60
H
24
58M
12
C
60
H
24
58M
13
C
60
H
24
58M
14
C
60
H
24
58M
15
C
60
H
24
58M
16
C
60
H
24
58M
17
C
60
H
24
58M
18
C
60
H
24
58M
19
C
60
H
24
58M
20
C
60
H
24
58M
21
C
60
H
24
58M
22
C
60
H
24
58M
23
C
60
H
24
58M
24
C
60
H
24
58M
25
C
60
H
24
58M
26
C
60
H
24
58M
27
C
60
H
24
58M
28
C
60
H
24
58M
29
C
60
H
24
58M
30
C
60
H
24
58M
31
C
60
H
24
58M
32
C
60
H
24
58M
33
C
60
H
24
58M
34
C
60
H
24
58M
35
C
60
H
24
58M
36
C
60
H
24
58M
37
C
60
H
24
58M
38
C
60
H
24
58M
39
C
60
H
24
58M
40
C
60
H
24
58M
41
C
60
H
24
58M
42
C
60
H
24
58M
43
C
60
H
24
58M
44
C
60
H
24
58M
45
C
60
H
24
58M
46
C
60
H
24
58M
47
C
60
H
24
58M
48
C
60
H
24
58M
49
C
60
H
24
58M
50
C
60
H
24
58M
51
C
60
H
24
58M
52
C
60
H
24
58M
53
C
60
H
24
58M
54
C
60
H
24
58M
55
C
60
H
24
58M
56
C
60
H
24
58M
57
C
60
H
24
58M
58
C
60
H
24
58M
59
C
60
H
24
58M
60
C
60
H
24
58M
61
C
60
H
24
58M
62
C
60
H
24
58M
63
C
60
H
24
58M
64
C
60
H
24
58M
65
C
60
H
24
58M
66
C
60
H
24
58M
67
C
60
H
24
58M
68
C
60
H
24
58M
69
C
60
H
24
58M
70
C
60
H
24
58M
71
C
60
H
24
58M
72
C
60
H
24
58M
73
C
60
H
24
58M
74
C
60
H
24
58M
75
C
60
H
24
58M
76
C
60
H
24
58M
77
C
60
H
24
58M
78
C
60
H
24
58M
79
C
60
H
24
58M
80
C
60
H
24
58M
81
C
60
H
24
58M
82
C
60
H
24
58M
83
C
60
H
24
58M
84
C
60
H
24
58M
85
C
60
H
24
58M
86
C
60
H
24
58M
87
C
60
H
24
58M
88
C
60
H
24
58M
89
C
60
H
24
58M
90
C
60
H
24
58M
91
C
60
H
24
58M
92
C
60
H
24
58M
93
C
60
H
24
58M
94
C
60
H
24
58M
95
C
60
H
24
58M
96
C
60
H
24
58M
97
C
60
H
24
58M
98
C
60
H
24
58M
99
C
60
H
24
58M
100
C
60
H
24
58M
101
C
60
H
24
58M
102
C
60
H
24
58M
103
C
60
H
24
58M
104
C
60
H
24
58M
105
C
60
H
24
58M
106
C
60
H
24
58M
107
C
60
H
24
58M
108
C
60
H
24
58M
109
C
60
H
24
58M
110
C
60
H
24
58M
111
C
60
H
24
58M
112
C
60
H
24
58M
113
C
60
H
24
58M
114
C
60
H
24
58M
115
C
60
H
24
58M
116
C
60
H
24
58M
117
C
60
H
24
58M
118
C
60
H
24
58M
119
C
60
H
24
58M
120
C
60
H
24
58M
121
C
60
H
24
58M
122
C
60
H
24
58M
123
C
60
H
24
58M
124
C
60
H
24
58M
125
C
60
H
24
58M
126
C
60
H
24
58M
127
C
60
H
24
58M
128
C
60
H
24
58M
129
C
60
H
24
58M
130
C
60
H
24
58M
131
C
60
H
24
58M
132
C
60
H
24
58M
133
C
60
H
24
58M
134
C
60
H
24
58M
135
C
60
H
24
58M
136
C
60
H
24
58M
137
C
60
H
24
58M
138
C
60
H
24
58M
139
C
60
H
24
58M
140
C
60
H
24
58M
141
C
60
H
24
58M
142
C
60
H
24
58M
143
C
60
H
24
58M
144
C
60
H
24
58M
145
C
60
H
24
58M
146
C
60
H
24
58M
147
C
60
H
24
58M
148
C
60
H
24
58M
149
C
60
H
24
58M
150
C
60
H
24
58M
151
C
60
H
24
58M
152
C
60
H
24
58M
153
C
60
H
24
58M
154
C
60
H
24
58M
155
C
60
H
24
58M
156
C
60
H
24
58M
157
C
60
H
24
58M
158
C
60
H
24
58M
159
C
60
H
24
58M
160
C
60
H
24
58M
161
C
60
H
24
58M
162
C
60
H
24
58M
163
C
60
H
24
58M
164
C
60
H
24
58M
165
C
60
H
24
58M
166
C
60
H
24
58M
167
C
60
H
24
58M
168
C
60
H
24
58M
169
C
60
H
24
58M
170
C
60
H
24
58M
171
C
60
H
24
58M
172
C
60
H
24
58M
173
C
60
H
24
58M
174
C
60
H
24
58M
175
C
60
H
24
58M
176
C
60
H
24
58M
177
C
60
H
24
58M
178
C
60
H
24
58M
179
C
60
H
24
58M
180
C
60
H
24
58M
181
C
60
H
24
58M
182
C
60
H
24
58M
183
C
60
H
24
58M
184
C
60
H
24
58M
185
C
60
H
24
58M
186
C
60
H
24
58M
187
C
60
H
24
58M
188
C
60
H
24
58M
189
C
60
H
24
58M
190
C
60
H
24
58M
191
C
60
H
24
58M
192
C
60
H
24
58M
193
C
60
H
24
58M
194
C
60
H
24
58M
195
C
60
H
24
58M
196
C
60
H
24
58M
197
C
60
H
24
58M
198
C
60
H
24
58M
199
C
60
H
24
58M
200
C
60
H
24
58M
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