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