Material:

Fe7C3

ID:

MMD-1197

Explore database:

Compounds with the same formula: Fe7C3 (2 entries found)
Compounds with the same elements: Fe-C (19 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe7C3

The number of formula units per unit cell

4

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.5173

b (Å)

6.8571

c (Å)

11.7621

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

364.342

Density (g/cm3)

7.783

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

20.7 meV/atom

Formation energy above hull

20.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe7C3

2 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

47.93 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.53 T (= 1217.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.26 MJ/m3 (= -0.59 meV/cell)

Magnetic anisotropy constant, Kb-c

0.26 MJ/m3 (= 0.60 meV/cell)

Magnetic anisotropy constant, Kb-a

0.53 MJ/m3 (= 1.19 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.37

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.942001 0.563747 0.190959 1.63 . .
2 Fe 8d 0.057999 0.436253 0.809041 1.63 . .
3 Fe 8d 0.423036 0.750000 0.127903 1.44 . .
4 Fe 8d 0.697773 0.750000 0.800598 1.62 . .
5 Fe 8d 0.802227 0.250000 0.300598 1.62 . .
6 Fe 8d 0.302227 0.250000 0.199402 1.62 . .
7 Fe 8d 0.942001 0.936253 0.190959 1.63 . .
8 Fe 8d 0.275428 0.250000 0.412284 1.61 . .
9 Fe 4c 0.224572 0.750000 0.912284 1.61 . .
10 Fe 4c 0.442001 0.563747 0.309041 1.63 . .
11 Fe 4c 0.252419 0.066330 0.016153 1.87 . .
12 Fe 4c 0.057999 0.063747 0.809041 1.63 . .
13 Fe 4c 0.442001 0.936253 0.309041 1.63 . .
14 Fe 4c 0.576964 0.250000 0.872097 1.44 . .
15 Fe 4c 0.747581 0.566330 0.983847 1.87 . .
16 Fe 4c 0.247581 0.933670 0.516153 1.87 . .
17 Fe 4c 0.197773 0.750000 0.699402 1.62 . .
18 Fe 4c 0.747581 0.933670 0.983847 1.87 . .
19 Fe 4c 0.247581 0.566330 0.516153 1.87 . .
20 Fe 4c 0.557999 0.063747 0.690959 1.63 . .
21 Fe 8d 0.775428 0.250000 0.087716 1.61 . .
22 Fe 8d 0.923036 0.750000 0.372097 1.44 . .
23 Fe 8d 0.724572 0.750000 0.587716 1.61 . .
24 Fe 8d 0.252419 0.433670 0.016153 1.87 . .
25 Fe 8d 0.752419 0.433670 0.483847 1.87 . .
26 Fe 8d 0.076964 0.250000 0.627903 1.44 . .
27 Fe 8d 0.752419 0.066330 0.483847 1.87 . .
28 Fe 8d 0.557999 0.436253 0.690959 1.63 . .
29 C 8d 0.043555 0.026072 0.352068 -0.11 . .
30 C 8d 0.956445 0.973928 0.647932 -0.11 . .
31 C 8d 0.543555 0.473928 0.147932 -0.11 . .
32 C 8d 0.467380 0.250000 0.561339 -0.10 . .
33 C 8d 0.456445 0.973928 0.852068 -0.11 . .
34 C 8d 0.456445 0.526072 0.852068 -0.11 . .
35 C 8d 0.043555 0.473928 0.352068 -0.11 . .
36 C 8d 0.967380 0.250000 0.938661 -0.10 . .
37 C 4c 0.956445 0.526072 0.647932 -0.11 . .
38 C 4c 0.032620 0.750000 0.061339 -0.10 . .
39 C 4c 0.532620 0.750000 0.438661 -0.10 . .
40 C 4c 0.543555 0.026072 0.147932 -0.11 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 8d 2 Fe 8d 4.61 .
1 Fe 8d 3 Fe 8d 2.63 .
1 Fe 8d 4 Fe 8d 4.89 .
1 Fe 8d 5 Fe 8d 2.59 .
1 Fe 8d 6 Fe 8d 2.70 .
1 Fe 8d 7 Fe 8d 2.55 .
1 Fe 8d 8 Fe 8d 3.70 .
1 Fe 8d 9 Fe 4c 3.74 .
1 Fe 8d 10 Fe 4c 2.65 .
1 Fe 8d 11 Fe 4c 4.22 .
1 Fe 8d 12 Fe 4c 5.68 .
1 Fe 8d 13 Fe 4c 3.68 .
1 Fe 8d 14 Fe 4c 4.63 .
1 Fe 8d 15 Fe 4c 2.59 .
1 Fe 8d 16 Fe 4c 4.79 .
1 Fe 8d 17 Fe 4c 6.03 .
1 Fe 8d 18 Fe 4c 3.62 .
1 Fe 8d 19 Fe 4c 4.07 .
1 Fe 8d 20 Fe 4c 7.03 .
1 Fe 8d 21 Fe 8d 2.58 .
1 Fe 8d 22 Fe 8d 2.49 .
1 Fe 8d 23 Fe 8d 4.94 .
1 Fe 8d 24 Fe 8d 2.64 .
1 Fe 8d 25 Fe 8d 3.66 .
1 Fe 8d 26 Fe 8d 5.60 .
1 Fe 8d 27 Fe 8d 4.92 .
1 Fe 8d 28 Fe 8d 6.19 .
1 Fe 8d 29 C 8d 3.72 .
1 Fe 8d 30 C 8d 6.07 .
1 Fe 8d 31 C 8d 1.97 .
1 Fe 8d 32 C 8d 5.31 .
1 Fe 8d 33 C 8d 5.35 .
1 Fe 8d 34 C 8d 4.56 .
1 Fe 8d 35 C 8d 2.04 .
1 Fe 8d 36 C 8d 3.67 .
1 Fe 8d 37 C 4c 5.38 .
1 Fe 8d 38 C 4c 2.03 .
1 Fe 8d 39 C 4c 3.68 .
1 Fe 8d 40 C 4c 3.68 .
2 Fe 8d 3 Fe 8d 4.63 .
2 Fe 8d 4 Fe 8d 2.70 .
2 Fe 8d 5 Fe 8d 6.03 .
2 Fe 8d 6 Fe 8d 4.89 .
2 Fe 8d 7 Fe 8d 5.68 .
2 Fe 8d 8 Fe 8d 4.94 .
2 Fe 8d 9 Fe 4c 2.58 .
2 Fe 8d 10 Fe 4c 6.19 .
2 Fe 8d 11 Fe 4c 3.62 .
2 Fe 8d 12 Fe 4c 2.55 .
2 Fe 8d 13 Fe 4c 7.03 .
2 Fe 8d 14 Fe 4c 2.63 .
2 Fe 8d 15 Fe 4c 2.64 .
2 Fe 8d 16 Fe 4c 4.92 .
2 Fe 8d 17 Fe 4c 2.59 .
2 Fe 8d 18 Fe 4c 4.22 .
2 Fe 8d 19 Fe 4c 3.66 .
2 Fe 8d 20 Fe 4c 3.68 .
2 Fe 8d 21 Fe 8d 3.74 .
2 Fe 8d 22 Fe 8d 5.60 .
2 Fe 8d 23 Fe 8d 3.70 .
2 Fe 8d 24 Fe 8d 2.59 .
2 Fe 8d 25 Fe 8d 4.07 .
2 Fe 8d 26 Fe 8d 2.49 .
2 Fe 8d 27 Fe 8d 4.79 .
2 Fe 8d 28 Fe 8d 2.65 .
2 Fe 8d 29 C 8d 6.07 .
2 Fe 8d 30 C 8d 3.72 .
2 Fe 8d 31 C 8d 4.56 .
2 Fe 8d 32 C 8d 3.68 .
2 Fe 8d 33 C 8d 3.68 .
2 Fe 8d 34 C 8d 1.97 .
2 Fe 8d 35 C 8d 5.38 .
2 Fe 8d 36 C 8d 2.03 .
2 Fe 8d 37 C 4c 2.04 .
2 Fe 8d 38 C 4c 3.67 .
2 Fe 8d 39 C 4c 5.31 .
2 Fe 8d 40 C 4c 5.35 .
3 Fe 8d 4 Fe 8d 4.04 .
3 Fe 8d 5 Fe 8d 4.34 .
3 Fe 8d 6 Fe 8d 3.57 .
3 Fe 8d 7 Fe 8d 2.63 .
3 Fe 8d 8 Fe 8d 4.84 .
3 Fe 8d 9 Fe 4c 2.69 .
3 Fe 8d 10 Fe 4c 2.49 .
3 Fe 8d 11 Fe 4c 2.65 .
3 Fe 8d 12 Fe 4c 4.63 .
3 Fe 8d 13 Fe 4c 2.49 .
3 Fe 8d 14 Fe 4c 4.61 .
3 Fe 8d 15 Fe 4c 2.57 .
3 Fe 8d 16 Fe 4c 4.80 .
3 Fe 8d 17 Fe 4c 5.14 .
3 Fe 8d 18 Fe 4c 2.57 .
3 Fe 8d 19 Fe 4c 4.80 .
3 Fe 8d 20 Fe 4c 5.60 .
3 Fe 8d 21 Fe 8d 3.81 .
3 Fe 8d 22 Fe 8d 3.65 .
3 Fe 8d 23 Fe 8d 5.58 .
3 Fe 8d 24 Fe 8d 2.65 .
3 Fe 8d 25 Fe 8d 4.94 .
3 Fe 8d 26 Fe 8d 6.98 .
3 Fe 8d 27 Fe 8d 4.94 .
3 Fe 8d 28 Fe 8d 5.60 .
3 Fe 8d 29 C 8d 3.67 .
3 Fe 8d 30 C 8d 6.22 .
3 Fe 8d 31 C 8d 1.98 .
3 Fe 8d 32 C 8d 6.15 .
3 Fe 8d 33 C 8d 3.59 .
3 Fe 8d 34 C 8d 3.59 .
3 Fe 8d 35 C 8d 3.67 .
3 Fe 8d 36 C 8d 4.58 .
3 Fe 8d 37 C 4c 6.22 .
3 Fe 8d 38 C 4c 1.93 .
3 Fe 8d 39 C 4c 3.69 .
3 Fe 8d 40 C 4c 1.98 .
4 Fe 8d 5 Fe 8d 6.82 .
4 Fe 8d 6 Fe 8d 6.08 .
4 Fe 8d 7 Fe 8d 4.89 .
4 Fe 8d 8 Fe 8d 6.02 .
4 Fe 8d 9 Fe 4c 2.51 .
4 Fe 8d 10 Fe 4c 6.03 .
4 Fe 8d 11 Fe 4c 3.90 .
4 Fe 8d 12 Fe 4c 2.70 .
4 Fe 8d 13 Fe 4c 6.03 .
4 Fe 8d 14 Fe 4c 3.57 .
4 Fe 8d 15 Fe 4c 2.51 .
4 Fe 8d 16 Fe 4c 4.11 .
4 Fe 8d 17 Fe 4c 2.55 .
4 Fe 8d 18 Fe 4c 2.51 .
4 Fe 8d 19 Fe 4c 4.11 .
4 Fe 8d 20 Fe 4c 2.59 .
4 Fe 8d 21 Fe 8d 4.83 .
4 Fe 8d 22 Fe 8d 5.14 .
4 Fe 8d 23 Fe 8d 2.51 .
4 Fe 8d 24 Fe 8d 3.90 .
4 Fe 8d 25 Fe 8d 4.32 .
4 Fe 8d 26 Fe 8d 4.34 .
4 Fe 8d 27 Fe 8d 4.32 .
4 Fe 8d 28 Fe 8d 2.59 .
4 Fe 8d 29 C 8d 5.82 .
4 Fe 8d 30 C 8d 2.64 .
4 Fe 8d 31 C 8d 4.56 .
4 Fe 8d 32 C 8d 4.56 .
4 Fe 8d 33 C 8d 1.98 .
4 Fe 8d 34 C 8d 1.98 .
4 Fe 8d 35 C 8d 5.82 .
4 Fe 8d 36 C 8d 3.98 .
4 Fe 8d 37 C 4c 2.64 .
4 Fe 8d 38 C 4c 3.42 .
4 Fe 8d 39 C 4c 4.32 .
4 Fe 8d 40 C 4c 4.56 .
5 Fe 8d 6 Fe 8d 2.55 .
5 Fe 8d 7 Fe 8d 2.59 .
5 Fe 8d 8 Fe 8d 2.51 .
5 Fe 8d 9 Fe 4c 6.02 .
5 Fe 8d 10 Fe 4c 2.70 .
5 Fe 8d 11 Fe 4c 4.11 .
5 Fe 8d 12 Fe 4c 6.03 .
5 Fe 8d 13 Fe 4c 2.70 .
5 Fe 8d 14 Fe 4c 5.14 .
5 Fe 8d 15 Fe 4c 4.32 .
5 Fe 8d 16 Fe 4c 3.90 .
5 Fe 8d 17 Fe 4c 6.08 .
5 Fe 8d 18 Fe 4c 4.32 .
5 Fe 8d 19 Fe 4c 3.90 .
5 Fe 8d 20 Fe 4c 4.89 .
5 Fe 8d 21 Fe 8d 2.51 .
5 Fe 8d 22 Fe 8d 3.57 .
5 Fe 8d 23 Fe 8d 4.83 .
5 Fe 8d 24 Fe 8d 4.11 .
5 Fe 8d 25 Fe 8d 2.51 .
5 Fe 8d 26 Fe 8d 4.04 .
5 Fe 8d 27 Fe 8d 2.51 .
5 Fe 8d 28 Fe 8d 4.89 .
5 Fe 8d 29 C 8d 1.98 .
5 Fe 8d 30 C 8d 4.56 .
5 Fe 8d 31 C 8d 2.64 .
5 Fe 8d 32 C 8d 3.42 .
5 Fe 8d 33 C 8d 5.82 .
5 Fe 8d 34 C 8d 5.82 .
5 Fe 8d 35 C 8d 1.98 .
5 Fe 8d 36 C 8d 4.32 .
5 Fe 8d 37 C 4c 4.56 .
5 Fe 8d 38 C 4c 4.56 .
5 Fe 8d 39 C 4c 3.98 .
5 Fe 8d 40 C 4c 2.64 .
6 Fe 8d 7 Fe 8d 2.70 .
6 Fe 8d 8 Fe 8d 2.51 .
6 Fe 8d 9 Fe 4c 4.83 .
6 Fe 8d 10 Fe 4c 2.59 .
6 Fe 8d 11 Fe 4c 2.51 .
6 Fe 8d 12 Fe 4c 4.89 .
6 Fe 8d 13 Fe 4c 2.59 .
6 Fe 8d 14 Fe 4c 4.04 .
6 Fe 8d 15 Fe 4c 3.90 .
6 Fe 8d 16 Fe 4c 4.32 .
6 Fe 8d 17 Fe 4c 6.82 .
6 Fe 8d 18 Fe 4c 3.90 .
6 Fe 8d 19 Fe 4c 4.32 .
6 Fe 8d 20 Fe 4c 6.03 .
6 Fe 8d 21 Fe 8d 2.51 .
6 Fe 8d 22 Fe 8d 4.34 .
6 Fe 8d 23 Fe 8d 6.02 .
6 Fe 8d 24 Fe 8d 2.51 .
6 Fe 8d 25 Fe 8d 4.11 .
6 Fe 8d 26 Fe 8d 5.14 .
6 Fe 8d 27 Fe 8d 4.11 .
6 Fe 8d 28 Fe 8d 6.03 .
6 Fe 8d 29 C 8d 2.64 .
6 Fe 8d 30 C 8d 5.82 .
6 Fe 8d 31 C 8d 1.98 .
6 Fe 8d 32 C 8d 4.32 .
6 Fe 8d 33 C 8d 4.56 .
6 Fe 8d 34 C 8d 4.56 .
6 Fe 8d 35 C 8d 2.64 .
6 Fe 8d 36 C 8d 3.42 .
6 Fe 8d 37 C 4c 5.82 .
6 Fe 8d 38 C 4c 3.98 .
6 Fe 8d 39 C 4c 4.56 .
6 Fe 8d 40 C 4c 1.98 .
7 Fe 8d 8 Fe 8d 3.70 .
7 Fe 8d 9 Fe 4c 3.74 .
7 Fe 8d 10 Fe 4c 3.68 .
7 Fe 8d 11 Fe 4c 2.64 .
7 Fe 8d 12 Fe 4c 4.61 .
7 Fe 8d 13 Fe 4c 2.65 .
7 Fe 8d 14 Fe 4c 4.63 .
7 Fe 8d 15 Fe 4c 3.62 .
7 Fe 8d 16 Fe 4c 4.07 .
7 Fe 8d 17 Fe 4c 6.03 .
7 Fe 8d 18 Fe 4c 2.59 .
7 Fe 8d 19 Fe 4c 4.79 .
7 Fe 8d 20 Fe 4c 6.19 .
7 Fe 8d 21 Fe 8d 2.58 .
7 Fe 8d 22 Fe 8d 2.49 .
7 Fe 8d 23 Fe 8d 4.94 .
7 Fe 8d 24 Fe 8d 4.22 .
7 Fe 8d 25 Fe 8d 4.92 .
7 Fe 8d 26 Fe 8d 5.60 .
7 Fe 8d 27 Fe 8d 3.66 .
7 Fe 8d 28 Fe 8d 7.03 .
7 Fe 8d 29 C 8d 2.04 .
7 Fe 8d 30 C 8d 5.38 .
7 Fe 8d 31 C 8d 3.68 .
7 Fe 8d 32 C 8d 5.31 .
7 Fe 8d 33 C 8d 4.56 .
7 Fe 8d 34 C 8d 5.35 .
7 Fe 8d 35 C 8d 3.72 .
7 Fe 8d 36 C 8d 3.67 .
7 Fe 8d 37 C 4c 6.07 .
7 Fe 8d 38 C 4c 2.03 .
7 Fe 8d 39 C 4c 3.68 .
7 Fe 8d 40 C 4c 1.97 .
8 Fe 8d 9 Fe 4c 6.81 .
8 Fe 8d 10 Fe 4c 2.58 .
8 Fe 8d 11 Fe 4c 4.83 .
8 Fe 8d 12 Fe 4c 4.94 .
8 Fe 8d 13 Fe 4c 2.58 .
8 Fe 8d 14 Fe 4c 5.58 .
8 Fe 8d 15 Fe 4c 5.89 .
8 Fe 8d 16 Fe 4c 2.49 .
8 Fe 8d 17 Fe 4c 4.83 .
8 Fe 8d 18 Fe 4c 5.89 .
8 Fe 8d 19 Fe 4c 2.49 .
8 Fe 8d 20 Fe 4c 3.74 .
8 Fe 8d 21 Fe 8d 4.44 .
8 Fe 8d 22 Fe 8d 3.81 .
8 Fe 8d 23 Fe 8d 4.49 .
8 Fe 8d 24 Fe 8d 4.83 .
8 Fe 8d 25 Fe 8d 2.63 .
8 Fe 8d 26 Fe 8d 2.69 .
8 Fe 8d 27 Fe 8d 2.63 .
8 Fe 8d 28 Fe 8d 3.74 .
8 Fe 8d 29 C 8d 1.99 .
8 Fe 8d 30 C 8d 3.65 .
8 Fe 8d 31 C 8d 3.67 .
8 Fe 8d 32 C 8d 1.96 .
8 Fe 8d 33 C 8d 5.57 .
8 Fe 8d 34 C 8d 5.57 .
8 Fe 8d 35 C 8d 1.99 .
8 Fe 8d 36 C 8d 5.74 .
8 Fe 8d 37 C 4c 3.65 .
8 Fe 8d 38 C 4c 5.48 .
8 Fe 8d 39 C 4c 3.63 .
8 Fe 8d 40 C 4c 3.67 .
9 Fe 4c 10 Fe 4c 4.94 .
9 Fe 4c 11 Fe 4c 2.49 .
9 Fe 4c 12 Fe 4c 2.58 .
9 Fe 4c 13 Fe 4c 4.94 .
9 Fe 4c 14 Fe 4c 3.81 .
9 Fe 4c 15 Fe 4c 2.63 .
9 Fe 4c 16 Fe 4c 4.83 .
9 Fe 4c 17 Fe 4c 2.51 .
9 Fe 4c 18 Fe 4c 2.63 .
9 Fe 4c 19 Fe 4c 4.83 .
9 Fe 4c 20 Fe 4c 3.70 .
9 Fe 4c 21 Fe 8d 4.49 .
9 Fe 4c 22 Fe 8d 5.58 .
9 Fe 4c 23 Fe 8d 4.44 .
9 Fe 4c 24 Fe 8d 2.49 .
9 Fe 4c 25 Fe 8d 5.89 .
9 Fe 4c 26 Fe 8d 4.84 .
9 Fe 4c 27 Fe 8d 5.89 .
9 Fe 4c 28 Fe 8d 3.70 .
9 Fe 4c 29 C 8d 5.57 .
9 Fe 4c 30 C 8d 3.67 .
9 Fe 4c 31 C 8d 3.65 .
9 Fe 4c 32 C 8d 5.48 .
9 Fe 4c 33 C 8d 1.99 .
9 Fe 4c 34 C 8d 1.99 .
9 Fe 4c 35 C 8d 5.57 .
9 Fe 4c 36 C 8d 3.63 .
9 Fe 4c 37 C 4c 3.67 .
9 Fe 4c 38 C 4c 1.96 .
9 Fe 4c 39 C 4c 5.74 .
9 Fe 4c 40 C 4c 3.65 .
10 Fe 4c 11 Fe 4c 4.92 .
10 Fe 4c 12 Fe 4c 7.03 .
10 Fe 4c 13 Fe 4c 2.55 .
10 Fe 4c 14 Fe 4c 5.60 .
10 Fe 4c 15 Fe 4c 4.07 .
10 Fe 4c 16 Fe 4c 3.62 .
10 Fe 4c 17 Fe 4c 4.89 .
10 Fe 4c 18 Fe 4c 4.79 .
10 Fe 4c 19 Fe 4c 2.59 .
10 Fe 4c 20 Fe 4c 5.68 .
10 Fe 4c 21 Fe 8d 3.70 .
10 Fe 4c 22 Fe 8d 2.63 .
10 Fe 4c 23 Fe 8d 3.74 .
10 Fe 4c 24 Fe 8d 3.66 .
10 Fe 4c 25 Fe 8d 2.64 .
10 Fe 4c 26 Fe 8d 4.63 .
10 Fe 4c 27 Fe 8d 4.22 .
10 Fe 4c 28 Fe 8d 4.61 .
10 Fe 4c 29 C 8d 3.68 .
10 Fe 4c 30 C 8d 5.35 .
10 Fe 4c 31 C 8d 2.04 .
10 Fe 4c 32 C 8d 3.67 .
10 Fe 4c 33 C 8d 6.07 .
10 Fe 4c 34 C 8d 5.38 .
10 Fe 4c 35 C 8d 1.97 .
10 Fe 4c 36 C 8d 5.31 .
10 Fe 4c 37 C 4c 4.56 .
10 Fe 4c 38 C 4c 3.68 .
10 Fe 4c 39 C 4c 2.03 .
10 Fe 4c 40 C 4c 3.72 .
11 Fe 4c 12 Fe 4c 2.59 .
11 Fe 4c 13 Fe 4c 3.66 .
11 Fe 4c 14 Fe 4c 2.57 .
11 Fe 4c 15 Fe 4c 4.11 .
11 Fe 4c 16 Fe 4c 5.95 .
11 Fe 4c 17 Fe 4c 4.32 .
11 Fe 4c 18 Fe 4c 2.44 .
11 Fe 4c 19 Fe 4c 6.81 .
11 Fe 4c 20 Fe 4c 4.07 .
11 Fe 4c 21 Fe 8d 2.63 .
11 Fe 4c 22 Fe 8d 4.94 .
11 Fe 4c 23 Fe 8d 5.89 .
11 Fe 4c 24 Fe 8d 2.52 .
11 Fe 4c 25 Fe 8d 6.46 .
11 Fe 4c 26 Fe 8d 4.80 .
11 Fe 4c 27 Fe 8d 5.95 .
11 Fe 4c 28 Fe 8d 4.79 .
11 Fe 4c 29 C 8d 4.07 .
11 Fe 4c 30 C 8d 4.58 .
11 Fe 4c 31 C 8d 3.46 .
11 Fe 4c 32 C 8d 5.58 .
11 Fe 4c 33 C 8d 2.23 .
11 Fe 4c 34 C 8d 3.81 .
11 Fe 4c 35 C 8d 4.93 .
11 Fe 4c 36 C 8d 2.02 .
11 Fe 4c 37 C 4c 5.52 .
11 Fe 4c 38 C 4c 2.44 .
11 Fe 4c 39 C 4c 5.57 .
11 Fe 4c 40 C 4c 2.05 .
12 Fe 4c 13 Fe 4c 6.19 .
12 Fe 4c 14 Fe 4c 2.63 .
12 Fe 4c 15 Fe 4c 4.22 .
12 Fe 4c 16 Fe 4c 3.66 .
12 Fe 4c 17 Fe 4c 2.59 .
12 Fe 4c 18 Fe 4c 2.64 .
12 Fe 4c 19 Fe 4c 4.92 .
12 Fe 4c 20 Fe 4c 2.65 .
12 Fe 4c 21 Fe 8d 3.74 .
12 Fe 4c 22 Fe 8d 5.60 .
12 Fe 4c 23 Fe 8d 3.70 .
12 Fe 4c 24 Fe 8d 3.62 .
12 Fe 4c 25 Fe 8d 4.79 .
12 Fe 4c 26 Fe 8d 2.49 .
12 Fe 4c 27 Fe 8d 4.07 .
12 Fe 4c 28 Fe 8d 3.68 .
12 Fe 4c 29 C 8d 5.38 .
12 Fe 4c 30 C 8d 2.04 .
12 Fe 4c 31 C 8d 5.35 .
12 Fe 4c 32 C 8d 3.68 .
12 Fe 4c 33 C 8d 1.97 .
12 Fe 4c 34 C 8d 3.68 .
12 Fe 4c 35 C 8d 6.07 .
12 Fe 4c 36 C 8d 2.03 .
12 Fe 4c 37 C 4c 3.72 .
12 Fe 4c 38 C 4c 3.67 .
12 Fe 4c 39 C 4c 5.31 .
12 Fe 4c 40 C 4c 4.56 .
13 Fe 4c 14 Fe 4c 5.60 .
13 Fe 4c 15 Fe 4c 4.79 .
13 Fe 4c 16 Fe 4c 2.59 .
13 Fe 4c 17 Fe 4c 4.89 .
13 Fe 4c 18 Fe 4c 4.07 .
13 Fe 4c 19 Fe 4c 3.62 .
13 Fe 4c 20 Fe 4c 4.61 .
13 Fe 4c 21 Fe 8d 3.70 .
13 Fe 4c 22 Fe 8d 2.63 .
13 Fe 4c 23 Fe 8d 3.74 .
13 Fe 4c 24 Fe 8d 4.92 .
13 Fe 4c 25 Fe 8d 4.22 .
13 Fe 4c 26 Fe 8d 4.63 .
13 Fe 4c 27 Fe 8d 2.64 .
13 Fe 4c 28 Fe 8d 5.68 .
13 Fe 4c 29 C 8d 1.97 .
13 Fe 4c 30 C 8d 4.56 .
13 Fe 4c 31 C 8d 3.72 .
13 Fe 4c 32 C 8d 3.67 .
13 Fe 4c 33 C 8d 5.38 .
13 Fe 4c 34 C 8d 6.07 .
13 Fe 4c 35 C 8d 3.68 .
13 Fe 4c 36 C 8d 5.31 .
13 Fe 4c 37 C 4c 5.35 .
13 Fe 4c 38 C 4c 3.68 .
13 Fe 4c 39 C 4c 2.03 .
13 Fe 4c 40 C 4c 2.04 .
14 Fe 4c 15 Fe 4c 2.65 .
14 Fe 4c 16 Fe 4c 4.94 .
14 Fe 4c 17 Fe 4c 4.34 .
14 Fe 4c 18 Fe 4c 2.65 .
14 Fe 4c 19 Fe 4c 4.94 .
14 Fe 4c 20 Fe 4c 2.49 .
14 Fe 4c 21 Fe 8d 2.69 .
14 Fe 4c 22 Fe 8d 6.98 .
14 Fe 4c 23 Fe 8d 4.84 .
14 Fe 4c 24 Fe 8d 2.57 .
14 Fe 4c 25 Fe 8d 4.80 .
14 Fe 4c 26 Fe 8d 3.65 .
14 Fe 4c 27 Fe 8d 4.80 .
14 Fe 4c 28 Fe 8d 2.49 .
14 Fe 4c 29 C 8d 6.22 .
14 Fe 4c 30 C 8d 3.67 .
14 Fe 4c 31 C 8d 3.59 .
14 Fe 4c 32 C 8d 3.69 .
14 Fe 4c 33 C 8d 1.98 .
14 Fe 4c 34 C 8d 1.98 .
14 Fe 4c 35 C 8d 6.22 .
14 Fe 4c 36 C 8d 1.93 .
14 Fe 4c 37 C 4c 3.67 .
14 Fe 4c 38 C 4c 4.58 .
14 Fe 4c 39 C 4c 6.15 .
14 Fe 4c 40 C 4c 3.59 .
15 Fe 4c 16 Fe 4c 6.46 .
15 Fe 4c 17 Fe 4c 4.11 .
15 Fe 4c 18 Fe 4c 2.52 .
15 Fe 4c 19 Fe 4c 5.95 .
15 Fe 4c 20 Fe 4c 4.92 .
15 Fe 4c 21 Fe 8d 2.49 .
15 Fe 4c 22 Fe 8d 4.80 .
15 Fe 4c 23 Fe 8d 4.83 .
15 Fe 4c 24 Fe 8d 2.44 .
15 Fe 4c 25 Fe 8d 5.95 .
15 Fe 4c 26 Fe 8d 4.94 .
15 Fe 4c 27 Fe 8d 6.81 .
15 Fe 4c 28 Fe 8d 3.66 .
15 Fe 4c 29 C 8d 5.52 .
15 Fe 4c 30 C 8d 4.93 .
15 Fe 4c 31 C 8d 2.23 .
15 Fe 4c 32 C 8d 5.57 .
15 Fe 4c 33 C 8d 3.46 .
15 Fe 4c 34 C 8d 2.05 .
15 Fe 4c 35 C 8d 4.58 .
15 Fe 4c 36 C 8d 2.44 .
15 Fe 4c 37 C 4c 4.07 .
15 Fe 4c 38 C 4c 2.02 .
15 Fe 4c 39 C 4c 5.58 .
15 Fe 4c 40 C 4c 3.81 .
16 Fe 4c 17 Fe 4c 2.51 .
16 Fe 4c 18 Fe 4c 5.95 .
16 Fe 4c 19 Fe 4c 2.52 .
16 Fe 4c 20 Fe 4c 2.64 .
16 Fe 4c 21 Fe 8d 5.89 .
16 Fe 4c 22 Fe 8d 2.57 .
16 Fe 4c 23 Fe 8d 2.63 .
16 Fe 4c 24 Fe 8d 6.81 .
16 Fe 4c 25 Fe 8d 4.11 .
16 Fe 4c 26 Fe 8d 2.65 .
16 Fe 4c 27 Fe 8d 2.44 .
16 Fe 4c 28 Fe 8d 4.22 .
16 Fe 4c 29 C 8d 2.23 .
16 Fe 4c 30 C 8d 2.05 .
16 Fe 4c 31 C 8d 5.52 .
16 Fe 4c 32 C 8d 2.44 .
16 Fe 4c 33 C 8d 4.07 .
16 Fe 4c 34 C 8d 4.93 .
16 Fe 4c 35 C 8d 3.81 .
16 Fe 4c 36 C 8d 5.57 .
16 Fe 4c 37 C 4c 3.46 .
16 Fe 4c 38 C 4c 5.58 .
16 Fe 4c 39 C 4c 2.02 .
16 Fe 4c 40 C 4c 4.58 .
17 Fe 4c 18 Fe 4c 4.11 .
17 Fe 4c 19 Fe 4c 2.51 .
17 Fe 4c 20 Fe 4c 2.70 .
17 Fe 4c 21 Fe 8d 6.02 .
17 Fe 4c 22 Fe 8d 4.04 .
17 Fe 4c 23 Fe 8d 2.51 .
17 Fe 4c 24 Fe 8d 4.32 .
17 Fe 4c 25 Fe 8d 3.90 .
17 Fe 4c 26 Fe 8d 3.57 .
17 Fe 4c 27 Fe 8d 3.90 .
17 Fe 4c 28 Fe 8d 2.70 .
17 Fe 4c 29 C 8d 4.56 .
17 Fe 4c 30 C 8d 1.98 .
17 Fe 4c 31 C 8d 5.82 .
17 Fe 4c 32 C 8d 3.98 .
17 Fe 4c 33 C 8d 2.64 .
17 Fe 4c 34 C 8d 2.64 .
17 Fe 4c 35 C 8d 4.56 .
17 Fe 4c 36 C 8d 4.56 .
17 Fe 4c 37 C 4c 1.98 .
17 Fe 4c 38 C 4c 4.32 .
17 Fe 4c 39 C 4c 3.42 .
17 Fe 4c 40 C 4c 5.82 .
18 Fe 4c 19 Fe 4c 6.46 .
18 Fe 4c 20 Fe 4c 3.66 .
18 Fe 4c 21 Fe 8d 2.49 .
18 Fe 4c 22 Fe 8d 4.80 .
18 Fe 4c 23 Fe 8d 4.83 .
18 Fe 4c 24 Fe 8d 4.11 .
18 Fe 4c 25 Fe 8d 6.81 .
18 Fe 4c 26 Fe 8d 4.94 .
18 Fe 4c 27 Fe 8d 5.95 .
18 Fe 4c 28 Fe 8d 4.92 .
18 Fe 4c 29 C 8d 4.58 .
18 Fe 4c 30 C 8d 4.07 .
18 Fe 4c 31 C 8d 3.81 .
18 Fe 4c 32 C 8d 5.57 .
18 Fe 4c 33 C 8d 2.05 .
18 Fe 4c 34 C 8d 3.46 .
18 Fe 4c 35 C 8d 5.52 .
18 Fe 4c 36 C 8d 2.44 .
18 Fe 4c 37 C 4c 4.93 .
18 Fe 4c 38 C 4c 2.02 .
18 Fe 4c 39 C 4c 5.58 .
18 Fe 4c 40 C 4c 2.23 .
19 Fe 4c 20 Fe 4c 4.22 .
19 Fe 4c 21 Fe 8d 5.89 .
19 Fe 4c 22 Fe 8d 2.57 .
19 Fe 4c 23 Fe 8d 2.63 .
19 Fe 4c 24 Fe 8d 5.95 .
19 Fe 4c 25 Fe 8d 2.44 .
19 Fe 4c 26 Fe 8d 2.65 .
19 Fe 4c 27 Fe 8d 4.11 .
19 Fe 4c 28 Fe 8d 2.64 .
19 Fe 4c 29 C 8d 3.81 .
19 Fe 4c 30 C 8d 3.46 .
19 Fe 4c 31 C 8d 4.58 .
19 Fe 4c 32 C 8d 2.44 .
19 Fe 4c 33 C 8d 4.93 .
19 Fe 4c 34 C 8d 4.07 .
19 Fe 4c 35 C 8d 2.23 .
19 Fe 4c 36 C 8d 5.57 .
19 Fe 4c 37 C 4c 2.05 .
19 Fe 4c 38 C 4c 5.58 .
19 Fe 4c 39 C 4c 2.02 .
19 Fe 4c 40 C 4c 5.52 .
20 Fe 4c 21 Fe 8d 4.94 .
20 Fe 4c 22 Fe 8d 4.63 .
20 Fe 4c 23 Fe 8d 2.58 .
20 Fe 4c 24 Fe 8d 4.79 .
20 Fe 4c 25 Fe 8d 3.62 .
20 Fe 4c 26 Fe 8d 2.63 .
20 Fe 4c 27 Fe 8d 2.59 .
20 Fe 4c 28 Fe 8d 2.55 .
20 Fe 4c 29 C 8d 4.56 .
20 Fe 4c 30 C 8d 1.97 .
20 Fe 4c 31 C 8d 6.07 .
20 Fe 4c 32 C 8d 2.03 .
20 Fe 4c 33 C 8d 2.04 .
20 Fe 4c 34 C 8d 3.72 .
20 Fe 4c 35 C 8d 5.35 .
20 Fe 4c 36 C 8d 3.68 .
20 Fe 4c 37 C 4c 3.68 .
20 Fe 4c 38 C 4c 5.31 .
20 Fe 4c 39 C 4c 3.67 .
20 Fe 4c 40 C 4c 5.38 .
21 Fe 8d 22 Fe 8d 4.84 .
21 Fe 8d 23 Fe 8d 6.81 .
21 Fe 8d 24 Fe 8d 2.63 .
21 Fe 8d 25 Fe 8d 4.83 .
21 Fe 8d 26 Fe 8d 5.58 .
21 Fe 8d 27 Fe 8d 4.83 .
21 Fe 8d 28 Fe 8d 4.94 .
21 Fe 8d 29 C 8d 3.67 .
21 Fe 8d 30 C 8d 5.57 .
21 Fe 8d 31 C 8d 1.99 .
21 Fe 8d 32 C 8d 5.74 .
21 Fe 8d 33 C 8d 3.65 .
21 Fe 8d 34 C 8d 3.65 .
21 Fe 8d 35 C 8d 3.67 .
21 Fe 8d 36 C 8d 1.96 .
21 Fe 8d 37 C 4c 5.57 .
21 Fe 8d 38 C 4c 3.63 .
21 Fe 8d 39 C 4c 5.48 .
21 Fe 8d 40 C 4c 1.99 .
22 Fe 8d 23 Fe 8d 2.69 .
22 Fe 8d 24 Fe 8d 4.94 .
22 Fe 8d 25 Fe 8d 2.65 .
22 Fe 8d 26 Fe 8d 4.61 .
22 Fe 8d 27 Fe 8d 2.65 .
22 Fe 8d 28 Fe 8d 4.63 .
22 Fe 8d 29 C 8d 1.98 .
22 Fe 8d 30 C 8d 3.59 .
22 Fe 8d 31 C 8d 3.67 .
22 Fe 8d 32 C 8d 4.58 .
22 Fe 8d 33 C 8d 6.22 .
22 Fe 8d 34 C 8d 6.22 .
22 Fe 8d 35 C 8d 1.98 .
22 Fe 8d 36 C 8d 6.15 .
22 Fe 8d 37 C 4c 3.59 .
22 Fe 8d 38 C 4c 3.69 .
22 Fe 8d 39 C 4c 1.93 .
22 Fe 8d 40 C 4c 3.67 .
23 Fe 8d 24 Fe 8d 5.89 .
23 Fe 8d 25 Fe 8d 2.49 .
23 Fe 8d 26 Fe 8d 3.81 .
23 Fe 8d 27 Fe 8d 2.49 .
23 Fe 8d 28 Fe 8d 2.58 .
23 Fe 8d 29 C 8d 3.65 .
23 Fe 8d 30 C 8d 1.99 .
23 Fe 8d 31 C 8d 5.57 .
23 Fe 8d 32 C 8d 3.63 .
23 Fe 8d 33 C 8d 3.67 .
23 Fe 8d 34 C 8d 3.67 .
23 Fe 8d 35 C 8d 3.65 .
23 Fe 8d 36 C 8d 5.48 .
23 Fe 8d 37 C 4c 1.99 .
23 Fe 8d 38 C 4c 5.74 .
23 Fe 8d 39 C 4c 1.96 .
23 Fe 8d 40 C 4c 5.57 .
24 Fe 8d 25 Fe 8d 5.95 .
24 Fe 8d 26 Fe 8d 4.80 .
24 Fe 8d 27 Fe 8d 6.46 .
24 Fe 8d 28 Fe 8d 4.07 .
24 Fe 8d 29 C 8d 4.93 .
24 Fe 8d 30 C 8d 5.52 .
24 Fe 8d 31 C 8d 2.05 .
24 Fe 8d 32 C 8d 5.58 .
24 Fe 8d 33 C 8d 3.81 .
24 Fe 8d 34 C 8d 2.23 .
24 Fe 8d 35 C 8d 4.07 .
24 Fe 8d 36 C 8d 2.02 .
24 Fe 8d 37 C 4c 4.58 .
24 Fe 8d 38 C 4c 2.44 .
24 Fe 8d 39 C 4c 5.57 .
24 Fe 8d 40 C 4c 3.46 .
25 Fe 8d 26 Fe 8d 2.57 .
25 Fe 8d 27 Fe 8d 2.52 .
25 Fe 8d 28 Fe 8d 2.59 .
25 Fe 8d 29 C 8d 3.46 .
25 Fe 8d 30 C 8d 3.81 .
25 Fe 8d 31 C 8d 4.07 .
25 Fe 8d 32 C 8d 2.02 .
25 Fe 8d 33 C 8d 5.52 .
25 Fe 8d 34 C 8d 4.58 .
25 Fe 8d 35 C 8d 2.05 .
25 Fe 8d 36 C 8d 5.58 .
25 Fe 8d 37 C 4c 2.23 .
25 Fe 8d 38 C 4c 5.57 .
25 Fe 8d 39 C 4c 2.44 .
25 Fe 8d 40 C 4c 4.93 .
26 Fe 8d 27 Fe 8d 2.57 .
26 Fe 8d 28 Fe 8d 2.63 .
26 Fe 8d 29 C 8d 3.59 .
26 Fe 8d 30 C 8d 1.98 .
26 Fe 8d 31 C 8d 6.22 .
26 Fe 8d 32 C 8d 1.93 .
26 Fe 8d 33 C 8d 3.67 .
26 Fe 8d 34 C 8d 3.67 .
26 Fe 8d 35 C 8d 3.59 .
26 Fe 8d 36 C 8d 3.69 .
26 Fe 8d 37 C 4c 1.98 .
26 Fe 8d 38 C 4c 6.15 .
26 Fe 8d 39 C 4c 4.58 .
26 Fe 8d 40 C 4c 6.22 .
27 Fe 8d 28 Fe 8d 3.62 .
27 Fe 8d 29 C 8d 2.05 .
27 Fe 8d 30 C 8d 2.23 .
27 Fe 8d 31 C 8d 4.93 .
27 Fe 8d 32 C 8d 2.02 .
27 Fe 8d 33 C 8d 4.58 .
27 Fe 8d 34 C 8d 5.52 .
27 Fe 8d 35 C 8d 3.46 .
27 Fe 8d 36 C 8d 5.58 .
27 Fe 8d 37 C 4c 3.81 .
27 Fe 8d 38 C 4c 5.57 .
27 Fe 8d 39 C 4c 2.44 .
27 Fe 8d 40 C 4c 4.07 .
28 Fe 8d 29 C 8d 5.35 .
28 Fe 8d 30 C 8d 3.68 .
28 Fe 8d 31 C 8d 5.38 .
28 Fe 8d 32 C 8d 2.03 .
28 Fe 8d 33 C 8d 3.72 .
28 Fe 8d 34 C 8d 2.04 .
28 Fe 8d 35 C 8d 4.56 .
28 Fe 8d 36 C 8d 3.68 .
28 Fe 8d 37 C 4c 1.97 .
28 Fe 8d 38 C 4c 5.31 .
28 Fe 8d 39 C 4c 3.67 .
28 Fe 8d 40 C 4c 6.07 .
29 C 8d 30 C 8d 3.52 .
29 C 8d 31 C 8d 4.51 .
29 C 8d 32 C 8d 3.48 .
29 C 8d 33 C 8d 6.18 .
29 C 8d 34 C 8d 7.06 .
29 C 8d 35 C 8d 3.07 .
29 C 8d 36 C 8d 5.11 .
29 C 8d 37 C 4c 4.90 .
29 C 8d 38 C 4c 3.91 .
29 C 8d 39 C 4c 3.08 .
29 C 8d 40 C 4c 3.30 .
30 C 8d 31 C 8d 7.06 .
30 C 8d 32 C 8d 3.08 .
30 C 8d 33 C 8d 3.30 .
30 C 8d 34 C 8d 4.51 .
30 C 8d 35 C 8d 4.90 .
30 C 8d 36 C 8d 3.91 .
30 C 8d 37 C 4c 3.07 .
30 C 8d 38 C 4c 5.11 .
30 C 8d 39 C 4c 3.48 .
30 C 8d 40 C 4c 6.18 .
31 C 8d 32 C 8d 5.11 .
31 C 8d 33 C 8d 4.90 .
31 C 8d 34 C 8d 3.52 .
31 C 8d 35 C 8d 3.30 .
31 C 8d 36 C 8d 3.48 .
31 C 8d 37 C 4c 6.18 .
31 C 8d 38 C 4c 3.08 .
31 C 8d 39 C 4c 3.91 .
31 C 8d 40 C 4c 3.07 .
32 C 8d 33 C 8d 3.91 .
32 C 8d 34 C 8d 3.91 .
32 C 8d 35 C 8d 3.48 .
32 C 8d 36 C 8d 4.98 .
32 C 8d 37 C 4c 3.08 .
32 C 8d 38 C 4c 7.09 .
32 C 8d 39 C 4c 3.73 .
32 C 8d 40 C 4c 5.11 .
33 C 8d 34 C 8d 3.07 .
33 C 8d 35 C 8d 7.06 .
33 C 8d 36 C 8d 3.08 .
33 C 8d 37 C 4c 4.51 .
33 C 8d 38 C 4c 3.48 .
33 C 8d 39 C 4c 5.11 .
33 C 8d 40 C 4c 3.52 .
34 C 8d 35 C 8d 6.18 .
34 C 8d 36 C 8d 3.08 .
34 C 8d 37 C 4c 3.30 .
34 C 8d 38 C 4c 3.48 .
34 C 8d 39 C 4c 5.11 .
34 C 8d 40 C 4c 4.90 .
35 C 8d 36 C 8d 5.11 .
35 C 8d 37 C 4c 3.52 .
35 C 8d 38 C 4c 3.91 .
35 C 8d 39 C 4c 3.08 .
35 C 8d 40 C 4c 4.51 .
36 C 8d 37 C 4c 3.91 .
36 C 8d 38 C 4c 3.73 .
36 C 8d 39 C 4c 7.09 .
36 C 8d 40 C 4c 3.48 .
37 C 4c 38 C 4c 5.11 .
37 C 4c 39 C 4c 3.48 .
37 C 4c 40 C 4c 7.06 .
38 C 4c 39 C 4c 4.98 .
38 C 4c 40 C 4c 3.08 .
39 C 4c 40 C 4c 3.91 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (14, 10, 6) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-21717
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