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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 1-127 out of 127
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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)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
1
C
60
H
24
7652.244
2
C
60
H
24
5086.352
3
C
60
H
24
5099.068
4
C
60
H
24
4496.830
5
C
60
H
24
7807.719
6
C
60
H
24
4132.325
7
C
60
H
24
6310.179
8
C
60
H
24
1365.100
9
C
60
H
24
7815.418
10
C
60
H
24
5994.587
11
C
60
H
24
8000.000
12
C
60
H
24
7380.108
13
C
60
H
24
4421.837
14
C
60
H
24
5343.978
15
C
60
H
24
5115.069
16
C
60
H
24
1456.903
17
C
60
H
24
6363.060
18
C
60
H
24
8000.000
19
C
60
H
24
1435.733
20
C
60
H
24
4242.784
21
C
60
H
24
4819.303
22
C
60
H
24
7132.046
23
C
60
H
24
4067.095
24
C
60
H
24
7466.286
25
C
60
H
24
6167.320
26
C
60
H
24
4647.561
27
C
60
H
24
3336.302
28
C
60
H
24
8000.000
29
C
60
H
24
8000.000
30
C
60
H
24
662.867
31
C
60
H
24
4965.938
32
C
60
H
24
5231.929
33
C
60
H
24
8000.000
34
C
60
H
24
4371.168
35
C
60
H
24
4247.095
36
C
60
H
24
1655.683
37
C
60
H
24
6986.559
38
C
60
H
24
7770.714
39
C
60
H
24
4210.023
40
C
60
H
24
8000.000
41
C
60
H
24
4162.465
42
C
60
H
24
3745.303
43
C
60
H
24
3592.390
44
C
60
H
24
4118.665
45
C
60
H
24
3946.720
46
C
60
H
24
4850.009
47
C
60
H
24
6482.213
48
C
60
H
24
3975.722
49
C
60
H
24
4696.382
50
C
60
H
24
372.574
51
C
60
H
24
3804.062
52
C
60
H
24
4032.544
53
C
60
H
24
3767.061
54
C
60
H
24
4232.362
55
C
60
H
24
7057.543
56
C
60
H
24
4210.184
57
C
60
H
24
4304.360
58
C
60
H
24
3431.667
59
C
60
H
24
7144.651
60
C
60
H
24
6228.252
61
C
60
H
24
5573.402
62
C
60
H
24
7738.292
63
C
60
H
24
5786.753
64
C
60
H
24
7344.141
65
C
60
H
24
3861.121
66
C
60
H
24
4849.195
67
C
60
H
24
5775.214
68
C
60
H
24
6257.126
69
C
60
H
24
7657.507
70
C
60
H
24
6015.106
71
C
60
H
24
4976.585
72
C
60
H
24
5404.239
73
C
60
H
24
3898.493
74
C
60
H
24
5047.190
75
C
60
H
24
3640.236
76
C
60
H
24
6157.433
77
C
60
H
24
7078.357
78
C
60
H
24
4219.114
79
C
60
H
24
5641.114
80
C
60
H
24
7793.170
81
C
60
H
24
8000.000
82
C
60
H
24
6493.137
83
C
60
H
24
4613.751
84
C
60
H
24
3004.768
85
C
60
H
24
6831.607
86
C
60
H
24
7335.994
87
C
60
H
24
3334.367
88
C
60
H
24
8000.000
89
C
60
H
24
8000.000
90
C
60
H
24
3477.158
91
C
60
H
24
4054.314
92
C
60
H
24
7229.443
93
C
60
H
24
4402.130
94
C
60
H
24
5693.029
95
C
60
H
24
6751.488
96
C
60
H
24
4619.975
97
C
60
H
24
4725.147
98
C
60
H
24
6905.925
99
C
60
H
24
4217.401
100
C
60
H
24
7398.930
101
C
60
H
24
5717.472
102
C
60
H
24
7459.339
103
C
60
H
24
5119.733
104
C
60
H
24
4886.669
105
C
60
H
24
3955.772
106
C
60
H
24
4104.944
107
C
60
H
24
5504.026
108
C
60
H
24
5029.093
109
C
60
H
24
5308.214
110
C
60
H
24
3636.677
111
C
60
H
24
896.416
112
C
60
H
24
8000.000
113
C
60
H
24
8000.000
114
C
60
H
24
8000.000
115
C
60
H
24
3713.968
116
C
60
H
24
6647.556
117
C
60
H
24
7381.713
118
C
60
H
24
7334.383
119
C
60
H
24
6676.130
120
C
60
H
24
7768.387
121
C
60
H
24
7308.251
122
C
60
H
24
8000.000
123
C
60
H
24
4174.505
124
C
60
H
24
7708.421
125
C
60
H
24
8000.000
126
C
60
H
24
5475.067
127
C
60
H
24
7371.742
128
C
60
H
24
4972.878
129
C
60
H
24
8000.000
130
C
60
H
24
4077.899
131
C
60
H
24
7153.487
132
C
60
H
24
7407.486
133
C
60
H
24
4889.829
134
C
60
H
24
6883.531
135
C
60
H
24
4752.661
136
C
60
H
24
4044.316
137
C
60
H
24
7760.369
138
C
60
H
24
1570.550
139
C
60
H
24
8000.000
140
C
60
H
24
4198.941
141
C
60
H
24
7222.203
142
C
60
H
24
667.772
143
C
60
H
24
8000.000
144
C
60
H
24
3836.673
145
C
60
H
24
7572.845
146
C
60
H
24
6151.880
147
C
60
H
24
7440.143
148
C
60
H
24
6989.017
149
C
60
H
24
8000.000
150
C
60
H
24
600.299
151
C
60
H
24
8000.000
152
C
60
H
24
8000.000
153
C
60
H
24
8000.000
154
C
60
H
24
8000.000
155
C
60
H
24
8000.000
156
C
60
H
24
8000.000
157
C
60
H
24
8000.000
158
C
60
H
24
8000.000
159
C
60
H
24
8000.000
160
C
60
H
24
8000.000
161
C
60
H
24
8000.000
162
C
60
H
24
8000.000
163
C
60
H
24
8000.000
164
C
60
H
24
8000.000
165
C
60
H
24
8000.000
166
C
60
H
24
8000.000
167
C
60
H
24
8000.000
168
C
60
H
24
8000.000
169
C
60
H
24
8000.000
170
C
60
H
24
8000.000
171
C
60
H
24
8000.000
172
C
60
H
24
8000.000
173
C
60
H
24
8000.000
174
C
60
H
24
8000.000
175
C
60
H
24
8000.000
176
C
60
H
24
8000.000
177
C
60
H
24
8000.000
178
C
60
H
24
8000.000
179
C
60
H
24
8000.000
180
C
60
H
24
8000.000
181
C
60
H
24
8000.000
182
C
60
H
24
8000.000
183
C
60
H
24
8000.000
184
C
60
H
24
8000.000
185
C
60
H
24
8000.000
186
C
60
H
24
8000.000
187
C
60
H
24
8000.000
188
C
60
H
24
8000.000
189
C
60
H
24
8000.000
190
C
60
H
24
8000.000
191
C
60
H
24
8000.000
192
C
60
H
24
8000.000
193
C
60
H
24
8000.000
194
C
60
H
24
8000.000
195
C
60
H
24
8000.000
196
C
60
H
24
8000.000
197
C
60
H
24
8000.000
198
C
60
H
24
8000.000
199
C
60
H
24
8000.000
200
C
60
H
24
8000.000
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