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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 594
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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
53M
2
C
60
H
18
53M
3
C
60
H
18
53M
4
C
60
H
18
53M
5
C
60
H
18
53M
6
C
60
H
18
53M
7
C
60
H
18
53M
8
C
60
H
18
53M
9
C
60
H
18
53M
10
C
60
H
18
53M
11
C
60
H
18
53M
12
C
60
H
18
53M
13
C
60
H
18
53M
14
C
60
H
18
53M
15
C
60
H
18
53M
16
C
60
H
18
53M
17
C
60
H
18
53M
18
C
60
H
18
53M
19
C
60
H
18
53M
20
C
60
H
18
53M
21
C
60
H
18
53M
22
C
60
H
18
53M
23
C
60
H
18
53M
24
C
60
H
18
53M
25
C
60
H
18
53M
26
C
60
H
18
53M
27
C
60
H
18
53M
28
C
60
H
18
53M
29
C
60
H
18
53M
30
C
60
H
18
53M
31
C
60
H
18
53M
32
C
60
H
18
53M
33
C
60
H
18
53M
34
C
60
H
18
53M
35
C
60
H
18
53M
36
C
60
H
18
53M
37
C
60
H
18
53M
38
C
60
H
18
53M
39
C
60
H
18
53M
40
C
60
H
18
53M
41
C
60
H
18
53M
42
C
60
H
18
53M
43
C
60
H
18
53M
44
C
60
H
18
53M
45
C
60
H
18
53M
46
C
60
H
18
53M
47
C
60
H
18
53M
48
C
60
H
18
53M
49
C
60
H
18
53M
50
C
60
H
18
53M
51
C
60
H
18
53M
52
C
60
H
18
53M
53
C
60
H
18
53M
54
C
60
H
18
53M
55
C
60
H
18
53M
56
C
60
H
18
53M
57
C
60
H
18
53M
58
C
60
H
18
53M
59
C
60
H
18
53M
60
C
60
H
18
53M
61
C
60
H
18
53M
62
C
60
H
18
53M
63
C
60
H
18
53M
64
C
60
H
18
53M
65
C
60
H
18
53M
66
C
60
H
18
53M
67
C
60
H
18
53M
68
C
60
H
18
53M
69
C
60
H
18
53M
70
C
60
H
18
53M
71
C
60
H
18
53M
72
C
60
H
18
53M
73
C
60
H
18
53M
74
C
60
H
18
53M
75
C
60
H
18
53M
76
C
60
H
18
53M
77
C
60
H
18
53M
78
C
60
H
18
53M
79
C
60
H
18
53M
80
C
60
H
18
53M
81
C
60
H
18
53M
82
C
60
H
18
53M
83
C
60
H
18
53M
84
C
60
H
18
53M
85
C
60
H
18
53M
86
C
60
H
18
53M
87
C
60
H
18
53M
88
C
60
H
18
53M
89
C
60
H
18
53M
90
C
60
H
18
53M
91
C
60
H
18
53M
92
C
60
H
18
53M
93
C
60
H
18
53M
94
C
60
H
18
53M
95
C
60
H
18
53M
96
C
60
H
18
53M
97
C
60
H
18
53M
98
C
60
H
18
53M
99
C
60
H
18
53M
100
C
60
H
18
53M
101
C
60
H
18
53M
102
C
60
H
18
53M
103
C
60
H
18
53M
104
C
60
H
18
53M
105
C
60
H
18
53M
106
C
60
H
18
53M
107
C
60
H
18
53M
108
C
60
H
18
53M
109
C
60
H
18
53M
110
C
60
H
18
53M
111
C
60
H
18
53M
112
C
60
H
18
53M
113
C
60
H
18
53M
114
C
60
H
18
53M
115
C
60
H
18
53M
116
C
60
H
18
53M
117
C
60
H
18
53M
118
C
60
H
18
53M
119
C
60
H
18
53M
120
C
60
H
18
53M
121
C
60
H
18
53M
122
C
60
H
18
53M
123
C
60
H
18
53M
124
C
60
H
18
53M
125
C
60
H
18
53M
126
C
60
H
18
53M
127
C
60
H
18
53M
128
C
60
H
18
53M
129
C
60
H
18
53M
130
C
60
H
18
53M
131
C
60
H
18
53M
132
C
60
H
18
53M
133
C
60
H
18
53M
134
C
60
H
18
53M
135
C
60
H
18
53M
136
C
60
H
18
53M
137
C
60
H
18
53M
138
C
60
H
18
53M
139
C
60
H
18
53M
140
C
60
H
18
53M
141
C
60
H
18
53M
142
C
60
H
18
53M
143
C
60
H
18
53M
144
C
60
H
18
53M
145
C
60
H
18
53M
146
C
60
H
18
53M
147
C
60
H
18
53M
148
C
60
H
18
53M
149
C
60
H
18
53M
150
C
60
H
18
53M
151
C
60
H
18
53M
152
C
60
H
18
53M
153
C
60
H
18
53M
154
C
60
H
18
53M
155
C
60
H
18
53M
156
C
60
H
18
53M
157
C
60
H
18
53M
158
C
60
H
18
53M
159
C
60
H
18
53M
160
C
60
H
18
53M
161
C
60
H
18
53M
162
C
60
H
18
53M
163
C
60
H
18
53M
164
C
60
H
18
53M
165
C
60
H
18
53M
166
C
60
H
18
53M
167
C
60
H
18
53M
168
C
60
H
18
53M
169
C
60
H
18
53M
170
C
60
H
18
53M
171
C
60
H
18
53M
172
C
60
H
18
53M
173
C
60
H
18
53M
174
C
60
H
18
53M
175
C
60
H
18
53M
176
C
60
H
18
53M
177
C
60
H
18
53M
178
C
60
H
18
53M
179
C
60
H
18
53M
180
C
60
H
18
53M
181
C
60
H
18
53M
182
C
60
H
18
53M
183
C
60
H
18
53M
184
C
60
H
18
53M
185
C
60
H
18
53M
186
C
60
H
18
53M
187
C
60
H
18
53M
188
C
60
H
18
53M
189
C
60
H
18
53M
190
C
60
H
18
53M
191
C
60
H
18
53M
192
C
60
H
18
53M
193
C
60
H
18
53M
194
C
60
H
18
53M
195
C
60
H
18
53M
196
C
60
H
18
53M
197
C
60
H
18
53M
198
C
60
H
18
53M
199
C
60
H
18
53M
200
C
60
H
18
53M
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