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SAGAR
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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 1-17 out of 17
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
Energy
✕
1
C
60
H
18
53M
-601.226
2
C
60
H
18
53M
-597.550
3
C
60
H
18
53M
-594.198
4
C
60
H
18
53M
-595.860
5
C
60
H
18
53M
-594.706
6
C
60
H
18
53M
-595.719
7
C
60
H
18
53M
-596.924
8
C
60
H
18
53M
-597.862
9
C
60
H
18
53M
-595.755
10
C
60
H
18
53M
-595.314
11
C
60
H
18
53M
-594.009
12
C
60
H
18
53M
-589.931
13
C
60
H
18
53M
-593.931
14
C
60
H
18
53M
-592.196
15
C
60
H
18
53M
-595.084
16
C
60
H
18
53M
-597.082
17
C
60
H
18
53M
-596.384
18
C
60
H
18
53M
-596.571
19
C
60
H
18
53M
-596.873
20
C
60
H
18
53M
-592.840
21
C
60
H
18
53M
-596.337
22
C
60
H
18
53M
-594.138
23
C
60
H
18
53M
-598.073
24
C
60
H
18
53M
-595.946
25
C
60
H
18
53M
-593.749
26
C
60
H
18
53M
-593.061
27
C
60
H
18
53M
-599.861
28
C
60
H
18
53M
-593.067
29
C
60
H
18
53M
-595.788
30
C
60
H
18
53M
-596.856
31
C
60
H
18
53M
-599.917
32
C
60
H
18
53M
-600.810
33
C
60
H
18
53M
-595.218
34
C
60
H
18
53M
-595.215
35
C
60
H
18
53M
-596.684
36
C
60
H
18
53M
-597.017
37
C
60
H
18
53M
-596.466
38
C
60
H
18
53M
-593.190
39
C
60
H
18
53M
325.625
40
C
60
H
18
53M
-593.937
41
C
60
H
18
53M
-594.638
42
C
60
H
18
53M
-594.826
43
C
60
H
18
53M
-597.430
44
C
60
H
18
53M
-597.898
45
C
60
H
18
53M
-598.737
46
C
60
H
18
53M
-107.098
47
C
60
H
18
53M
-596.914
48
C
60
H
18
53M
-593.312
49
C
60
H
18
53M
-595.887
50
C
60
H
18
53M
-598.481
51
C
60
H
18
53M
-599.277
52
C
60
H
18
53M
-593.875
53
C
60
H
18
53M
-594.901
54
C
60
H
18
53M
-596.226
55
C
60
H
18
53M
-594.245
56
C
60
H
18
53M
-598.133
57
C
60
H
18
53M
-597.545
58
C
60
H
18
53M
-597.446
59
C
60
H
18
53M
-587.564
60
C
60
H
18
53M
-587.725
61
C
60
H
18
53M
-586.594
62
C
60
H
18
53M
-586.037
63
C
60
H
18
53M
-590.220
64
C
60
H
18
53M
-590.856
65
C
60
H
18
53M
-584.527
66
C
60
H
18
53M
-584.982
67
C
60
H
18
53M
-586.998
68
C
60
H
18
53M
-587.045
69
C
60
H
18
53M
-587.321
70
C
60
H
18
53M
-587.558
71
C
60
H
18
53M
-585.752
72
C
60
H
18
53M
-585.420
73
C
60
H
18
53M
-596.070
74
C
60
H
18
53M
-596.265
75
C
60
H
18
53M
-595.494
76
C
60
H
18
53M
-593.092
77
C
60
H
18
53M
-591.502
78
C
60
H
18
53M
-591.422
79
C
60
H
18
53M
-595.896
80
C
60
H
18
53M
-592.609
81
C
60
H
18
53M
-593.856
82
C
60
H
18
53M
-595.938
83
C
60
H
18
53M
-591.549
84
C
60
H
18
53M
-596.450
85
C
60
H
18
53M
-596.376
86
C
60
H
18
53M
-584.608
87
C
60
H
18
53M
-585.585
88
C
60
H
18
53M
-595.464
89
C
60
H
18
53M
-593.226
90
C
60
H
18
53M
-592.500
91
C
60
H
18
53M
-592.846
92
C
60
H
18
53M
-591.831
93
C
60
H
18
53M
-591.313
94
C
60
H
18
53M
-592.214
95
C
60
H
18
53M
-596.062
96
C
60
H
18
53M
-595.935
97
C
60
H
18
53M
-594.593
98
C
60
H
18
53M
-592.310
99
C
60
H
18
53M
-595.720
100
C
60
H
18
53M
-593.086
101
C
60
H
18
53M
-597.097
102
C
60
H
18
53M
-590.967
103
C
60
H
18
53M
-595.597
104
C
60
H
18
53M
-592.900
105
C
60
H
18
53M
-589.547
106
C
60
H
18
53M
-589.673
107
C
60
H
18
53M
-592.796
108
C
60
H
18
53M
-590.711
109
C
60
H
18
53M
-592.437
110
C
60
H
18
53M
-592.253
111
C
60
H
18
53M
-592.325
112
C
60
H
18
53M
-593.631
113
C
60
H
18
53M
-593.119
114
C
60
H
18
53M
-595.165
115
C
60
H
18
53M
-587.053
116
C
60
H
18
53M
-593.900
117
C
60
H
18
53M
-594.583
118
C
60
H
18
53M
-598.422
119
C
60
H
18
53M
-595.745
120
C
60
H
18
53M
-587.543
121
C
60
H
18
53M
-592.692
122
C
60
H
18
53M
-597.235
123
C
60
H
18
53M
-583.021
124
C
60
H
18
53M
-592.369
125
C
60
H
18
53M
-594.254
126
C
60
H
18
53M
-594.145
127
C
60
H
18
53M
-594.209
128
C
60
H
18
53M
-590.633
129
C
60
H
18
53M
-587.310
130
C
60
H
18
53M
-594.058
131
C
60
H
18
53M
-597.240
132
C
60
H
18
53M
-592.813
133
C
60
H
18
53M
-591.232
134
C
60
H
18
53M
-594.023
135
C
60
H
18
53M
-592.370
136
C
60
H
18
53M
-590.608
137
C
60
H
18
53M
-597.307
138
C
60
H
18
53M
-595.513
139
C
60
H
18
53M
-586.798
140
C
60
H
18
53M
-588.819
141
C
60
H
18
53M
-596.461
142
C
60
H
18
53M
-591.465
143
C
60
H
18
53M
-590.549
144
C
60
H
18
53M
-595.432
145
C
60
H
18
53M
-594.683
146
C
60
H
18
53M
-596.923
147
C
60
H
18
53M
-596.400
148
C
60
H
18
53M
-598.716
149
C
60
H
18
53M
-594.418
150
C
60
H
18
53M
-595.983
151
C
60
H
18
53M
-597.331
152
C
60
H
18
53M
-597.532
153
C
60
H
18
53M
-594.713
154
C
60
H
18
53M
-593.214
155
C
60
H
18
53M
-599.310
156
C
60
H
18
53M
-597.781
157
C
60
H
18
53M
-596.047
158
C
60
H
18
53M
-598.596
159
C
60
H
18
53M
-598.559
160
C
60
H
18
53M
-598.231
161
C
60
H
18
53M
-600.351
162
C
60
H
18
53M
-598.801
163
C
60
H
18
53M
-594.472
164
C
60
H
18
53M
-600.182
165
C
60
H
18
53M
-601.282
166
C
60
H
18
53M
-598.481
167
C
60
H
18
53M
-593.649
168
C
60
H
18
53M
-592.117
169
C
60
H
18
53M
-593.146
170
C
60
H
18
53M
-595.998
171
C
60
H
18
53M
-593.077
172
C
60
H
18
53M
-591.746
173
C
60
H
18
53M
-592.382
174
C
60
H
18
53M
-593.708
175
C
60
H
18
53M
-593.723
176
C
60
H
18
53M
-592.369
177
C
60
H
18
53M
-592.860
178
C
60
H
18
53M
-593.422
179
C
60
H
18
53M
-594.305
180
C
60
H
18
53M
-595.996
181
C
60
H
18
53M
-595.493
182
C
60
H
18
53M
-595.631
183
C
60
H
18
53M
-593.641
184
C
60
H
18
53M
-592.950
185
C
60
H
18
53M
-595.591
186
C
60
H
18
53M
-591.936
187
C
60
H
18
53M
-591.357
188
C
60
H
18
53M
-592.407
189
C
60
H
18
53M
-595.155
190
C
60
H
18
53M
-594.325
191
C
60
H
18
53M
-592.695
192
C
60
H
18
53M
-593.375
193
C
60
H
18
53M
-594.278
194
C
60
H
18
53M
-592.666
195
C
60
H
18
53M
-596.246
196
C
60
H
18
53M
-592.827
197
C
60
H
18
53M
-593.435
198
C
60
H
18
53M
-594.470
199
C
60
H
18
53M
-593.059
200
C
60
H
18
53M
-595.876
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