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