New search
About ...
CMR
Search
Help
Stoichiometry:
Number of chemical species:
1
2
3
Found 9590 rows out of 9590, showing rows 1-25
Add column:
Number of atoms
Number of species
Reduced formula
Total magnetic moment [μ
B
]
Unique ID
Formula
Energy [eV]
Heat of formation [eV/atom]
Stoichiometry
Unit cell volume [Å
3
]
Maximum force [eV/Å]
Maximum stress component [eV/Å
3
]
ScF
3
-25.826
-4.102
AB
3
63.125
0.000
0.030
Y
3
F
9
-77.133
-4.065
AB
3
145.632
0.098
0.025
SrF
2
-16.992
-4.048
AB
2
46.707
0.016
0.034
CaF
2
-17.326
-4.047
AB
2
38.866
0.020
0.040
BaF
2
-17.047
-4.015
AB
2
57.510
0.023
0.024
Zr
8
F
32
-264.724
-3.868
AB
4
465.577
0.307
0.020
Hf
6
F
24
-198.522
-3.847
AB
4
344.990
0.103
0.077
Y
16
O
24
-344.561
-3.663
A
2
B
3
597.046
0.057
0.009
Mg
2
F
4
-31.359
-3.630
AB
2
62.471
0.077
0.055
Sc
16
O
24
-342.172
-3.616
A
2
B
3
474.532
0.062
0.024
Al
10
F
30
-228.929
-3.599
AB
3
453.202
0.145
0.071
Hf
4
O
8
-113.222
-3.517
AB
2
136.445
0.116
0.055
Zr
4
O
8
-112.790
-3.515
AB
2
143.589
0.265
0.008
TiF
3
-25.262
-3.453
AB
3
57.524
0.000
0.043
Ta
4
F
20
-149.911
-3.288
AB
5
279.314
0.346
0.053
Be
3
F
6
-50.112
-3.276
AB
2
82.522
0.201
0.073
Nb
4
F
20
-150.352
-3.221
AB
5
283.206
1.222
0.010
SiF
4
-27.329
-3.117
AB
4
57.940
0.354
0.066
Ti
2
O
4
-52.361
-3.081
AB
2
68.760
0.042
0.028
FLi
-9.529
-3.026
AB
15.552
0.000
0.049
Al
4
O
6
-75.643
-2.995
A
2
B
3
85.574
0.039
0.054
Ti
6
O
10
-139.111
-2.983
A
3
B
5
172.810
0.214
0.025
CaO
-13.090
-2.977
AB
27.270
0.000
0.025
V
2
F
6
-50.064
-2.937
AB
3
86.146
0.074
0.079
Ti
4
O
6
-86.709
-2.920
A
2
B
3
103.679
0.017
0.033
«
<
1-25
26-50
51-75
>
»
