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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 1-200 out of 2180
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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
18
8000.000
2
C
60
H
18
7502.572
3
C
60
H
18
4843.699
4
C
60
H
18
8000.000
5
C
60
H
18
4901.317
6
C
60
H
18
3491.818
7
C
60
H
18
7583.240
8
C
60
H
18
4326.471
9
C
60
H
18
8000.000
10
C
60
H
18
3306.728
11
C
60
H
18
3208.464
12
C
60
H
18
4843.897
13
C
60
H
18
4350.536
14
C
60
H
18
4919.381
15
C
60
H
18
5597.694
16
C
60
H
18
4564.732
17
C
60
H
18
7498.766
18
C
60
H
18
8000.000
19
C
60
H
18
8000.000
20
C
60
H
18
8000.000
21
C
60
H
18
5184.820
22
C
60
H
18
8000.000
23
C
60
H
18
8000.000
24
C
60
H
18
4740.028
25
C
60
H
18
8000.000
26
C
60
H
18
7138.644
27
C
60
H
18
4702.343
28
C
60
H
18
7048.224
29
C
60
H
18
8000.000
30
C
60
H
18
3652.722
31
C
60
H
18
5326.678
32
C
60
H
18
4443.251
33
C
60
H
18
6932.989
34
C
60
H
18
4771.670
35
C
60
H
18
6294.058
36
C
60
H
18
8000.000
37
C
60
H
18
7565.245
38
C
60
H
18
8000.000
39
C
60
H
18
1997.865
40
C
60
H
18
3863.799
41
C
60
H
18
5219.566
42
C
60
H
18
4791.026
43
C
60
H
18
8000.000
44
C
60
H
18
4573.035
45
C
60
H
18
4577.814
46
C
60
H
18
861.805
47
C
60
H
18
8000.000
48
C
60
H
18
7059.802
49
C
60
H
18
8000.000
50
C
60
H
18
8000.000
51
C
60
H
18
4754.604
52
C
60
H
18
4371.561
53
C
60
H
18
8000.000
54
C
60
H
18
8000.000
55
C
60
H
18
8000.000
56
C
60
H
18
7542.702
57
C
60
H
18
5131.390
58
C
60
H
18
8000.000
59
C
60
H
18
7771.967
60
C
60
H
18
6701.678
61
C
60
H
18
7634.580
62
C
60
H
18
7667.294
63
C
60
H
18
7682.687
64
C
60
H
18
7721.960
65
C
60
H
18
7679.189
66
C
60
H
18
7821.192
67
C
60
H
18
7625.606
68
C
60
H
18
7729.419
69
C
60
H
18
7492.515
70
C
60
H
18
7771.328
71
C
60
H
18
7584.493
72
C
60
H
18
6626.567
73
C
60
H
18
7562.596
74
C
60
H
18
6506.858
75
C
60
H
18
8000.000
76
C
60
H
18
7647.030
77
C
60
H
18
8000.000
78
C
60
H
18
8000.000
79
C
60
H
18
4460.351
80
C
60
H
18
6489.651
81
C
60
H
18
7194.553
82
C
60
H
18
4737.470
83
C
60
H
18
7734.188
84
C
60
H
18
8000.000
85
C
60
H
18
8000.000
86
C
60
H
18
8000.000
87
C
60
H
18
5779.407
88
C
60
H
18
6958.384
89
C
60
H
18
5132.158
90
C
60
H
18
6187.233
91
C
60
H
18
5553.211
92
C
60
H
18
6867.605
93
C
60
H
18
8000.000
94
C
60
H
18
4925.757
95
C
60
H
18
8000.000
96
C
60
H
18
8000.000
97
C
60
H
18
7004.397
98
C
60
H
18
8000.000
99
C
60
H
18
6119.199
100
C
60
H
18
3833.608
101
C
60
H
18
5059.284
102
C
60
H
18
7797.880
103
C
60
H
18
3911.993
104
C
60
H
18
3861.119
105
C
60
H
18
8000.000
106
C
60
H
18
5039.682
107
C
60
H
18
6768.998
108
C
60
H
18
4979.050
109
C
60
H
18
8000.000
110
C
60
H
18
8000.000
111
C
60
H
18
6471.926
112
C
60
H
18
3565.022
113
C
60
H
18
6767.178
114
C
60
H
18
8000.000
115
C
60
H
18
8000.000
116
C
60
H
18
6841.962
117
C
60
H
18
5693.452
118
C
60
H
18
8000.000
119
C
60
H
18
3772.347
120
C
60
H
18
1975.953
121
C
60
H
18
8000.000
122
C
60
H
18
5877.420
123
C
60
H
18
1724.406
124
C
60
H
18
3308.768
125
C
60
H
18
8000.000
126
C
60
H
18
4318.091
127
C
60
H
18
6644.899
128
C
60
H
18
4390.299
129
C
60
H
18
3693.199
130
C
60
H
18
3589.963
131
C
60
H
18
4199.204
132
C
60
H
18
3932.583
133
C
60
H
18
8000.000
134
C
60
H
18
5678.330
135
C
60
H
18
6807.479
136
C
60
H
18
4300.008
137
C
60
H
18
5083.044
138
C
60
H
18
8000.000
139
C
60
H
18
8000.000
140
C
60
H
18
5003.219
141
C
60
H
18
8000.000
142
C
60
H
18
5189.686
143
C
60
H
18
4728.098
144
C
60
H
18
6352.521
145
C
60
H
18
5131.039
146
C
60
H
18
3865.164
147
C
60
H
18
5691.049
148
C
60
H
18
5399.219
149
C
60
H
18
8000.000
150
C
60
H
18
5236.911
151
C
60
H
18
3516.022
152
C
60
H
18
7709.117
153
C
60
H
18
3877.923
154
C
60
H
18
7245.350
155
C
60
H
18
3767.716
156
C
60
H
18
6727.703
157
C
60
H
18
8000.000
158
C
60
H
18
4070.328
159
C
60
H
18
4847.654
160
C
60
H
18
5986.117
161
C
60
H
18
7571.253
162
C
60
H
18
4359.209
163
C
60
H
18
7730.457
164
C
60
H
18
6845.934
165
C
60
H
18
7383.991
166
C
60
H
18
8000.000
167
C
60
H
18
7781.621
168
C
60
H
18
4336.826
169
C
60
H
18
7177.492
170
C
60
H
18
4233.520
171
C
60
H
18
8000.000
172
C
60
H
18
4552.968
173
C
60
H
18
6737.743
174
C
60
H
18
4776.966
175
C
60
H
18
8000.000
176
C
60
H
18
4277.044
177
C
60
H
18
4621.950
178
C
60
H
18
8000.000
179
C
60
H
18
7163.722
180
C
60
H
18
5685.236
181
C
60
H
18
3813.034
182
C
60
H
18
6773.446
183
C
60
H
18
8000.000
184
C
60
H
18
8000.000
185
C
60
H
18
8000.000
186
C
60
H
18
3800.311
187
C
60
H
18
6963.532
188
C
60
H
18
5341.106
189
C
60
H
18
4884.844
190
C
60
H
18
7621.585
191
C
60
H
18
5047.702
192
C
60
H
18
3696.282
193
C
60
H
18
4448.744
194
C
60
H
18
8000.000
195
C
60
H
18
4545.284
196
C
60
H
18
8000.000
197
C
60
H
18
8000.000
198
C
60
H
18
8000.000
199
C
60
H
18
4440.896
200
C
60
H
18
4367.222
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