materials database (latest 200)
id
cod_id
mformula
xc
theory
unitcell
initial_spin_penalties
wannier_magnetization
dly_magnetization
bader_magnetization
energy
charge
multiplicity
genome
created_at
material_name
167
NULL
Fe7O7
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
12
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
6,
7,
9,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
4
7 :
type =
Fe
wannier_magnetization =
4
8 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
4
10 :
type =
Fe
wannier_magnetization =
4
11 :
type =
O
wannier_magnetization =
0
12 :
type =
Fe
wannier_magnetization =
-4
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
7 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
4
6 :
type =
Fe
wannier_magnetization =
4
10 :
type =
Fe
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-4
12 :
type =
Fe
wannier_magnetization =
-3
1 :
Fe :
-3.1686520000000002
2 :
Fe :
4.009638
3 :
O :
0.2697210000000001
4 :
O :
0.18343599999999993
5 :
O :
0.08426400000000012
6 :
Fe :
3.8788060000000004
7 :
Fe :
4.007572
8 :
O :
0.08498699999999992
9 :
Fe :
3.8786329999999998
10 :
Fe :
3.6436210000000004
11 :
O :
0.06464800000000004
12 :
Fe :
-3.191728
13 :
O :
0.18086499999999983
14 :
O :
0.0741480000000001
-307.79919128
0
15
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-26 14:33:10
ACvFe125NoO21XYZ
166
NULL
Fe7O6
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
6,
8
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4,
7,
9,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-4
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-4
7 :
type =
Fe
wannier_magnetization =
4
8 :
type =
Fe
wannier_magnetization =
-3
9 :
type =
Fe
wannier_magnetization =
3
10 :
type =
Fe
wannier_magnetization =
5
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
4
7 :
type =
Fe
wannier_magnetization =
4
4 :
type =
Fe
wannier_magnetization =
4
9 :
type =
Fe
wannier_magnetization =
3
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
Fe
wannier_magnetization =
-3
1 :
type =
Fe
wannier_magnetization =
-4
6 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
-3.6604660000000004
2 :
O :
-0.02639900000000006
3 :
O :
0.08442700000000025
4 :
Fe :
3.411016
5 :
O :
-0.01407399999999992
6 :
Fe :
-3.5896489999999996
7 :
Fe :
3.7822450000000005
8 :
Fe :
-3.2316949999999998
9 :
Fe :
3.4612149999999993
10 :
Fe :
3.7096170000000006
11 :
O :
0.07432300000000014
12 :
O :
-0.006221999999999728
13 :
O :
0.005648000000000319
-291.83554791
0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-25 08:33:23
ACvFe125NoO18XYZ
165
NULL
Fe14H16O31Zn2
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]}
[
{
"atoms": [
1,
3,
18,
33,
34,
49,
50
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
4,
16,
17,
19,
32,
35,
48,
51
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Zn
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
-1
6 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
1
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
Fe
wannier_magnetization =
5
17 :
type =
Zn
wannier_magnetization =
0
18 :
type =
Fe
wannier_magnetization =
-5
19 :
type =
Fe
wannier_magnetization =
5
20 :
type =
H
wannier_magnetization =
0
21 :
type =
H
wannier_magnetization =
0
24 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
31 :
type =
O
wannier_magnetization =
0
32 :
type =
Fe
wannier_magnetization =
3
33 :
type =
Fe
wannier_magnetization =
-5
34 :
type =
Fe
wannier_magnetization =
-5
35 :
type =
Fe
wannier_magnetization =
5
36 :
type =
H
wannier_magnetization =
0
37 :
type =
H
wannier_magnetization =
0
38 :
type =
H
wannier_magnetization =
0
39 :
type =
H
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
0
41 :
type =
O
wannier_magnetization =
0
42 :
type =
O
wannier_magnetization =
0
43 :
type =
O
wannier_magnetization =
0
44 :
type =
O
wannier_magnetization =
0
45 :
type =
O
wannier_magnetization =
0
46 :
type =
O
wannier_magnetization =
0
47 :
type =
O
wannier_magnetization =
0
48 :
type =
Fe
wannier_magnetization =
5
49 :
type =
Fe
wannier_magnetization =
-5
50 :
type =
Fe
wannier_magnetization =
-5
51 :
type =
Fe
wannier_magnetization =
5
52 :
type =
H
wannier_magnetization =
0
53 :
type =
H
wannier_magnetization =
0
54 :
type =
H
wannier_magnetization =
0
55 :
type =
H
wannier_magnetization =
0
56 :
type =
O
wannier_magnetization =
0
57 :
type =
O
wannier_magnetization =
0
58 :
type =
O
wannier_magnetization =
0
59 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
0
61 :
type =
O
wannier_magnetization =
0
62 :
type =
O
wannier_magnetization =
0
63 :
type =
O
wannier_magnetization =
0
2 :
type =
Zn
wannier_magnetization =
0
17 :
type =
Zn
wannier_magnetization =
0
48 :
type =
Fe
wannier_magnetization =
5
16 :
type =
Fe
wannier_magnetization =
5
51 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
19 :
type =
Fe
wannier_magnetization =
5
35 :
type =
Fe
wannier_magnetization =
5
32 :
type =
Fe
wannier_magnetization =
3
62 :
type =
O
wannier_magnetization =
-1
29 :
type =
O
wannier_magnetization =
1
46 :
type =
O
wannier_magnetization =
-1
42 :
type =
O
wannier_magnetization =
0
63 :
type =
O
wannier_magnetization =
0
58 :
type =
O
wannier_magnetization =
0
45 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
1
27 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
47 :
type =
O
wannier_magnetization =
0
61 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
1
14 :
type =
O
wannier_magnetization =
0
31 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
41 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
57 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
43 :
type =
O
wannier_magnetization =
0
56 :
type =
O
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0
11 :
type =
O
wannier_magnetization =
0
44 :
type =
O
wannier_magnetization =
0
26 :
type =
O
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0
24 :
type =
O
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
0
59 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
38 :
type =
H
wannier_magnetization =
1
54 :
type =
H
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-5
49 :
type =
Fe
wannier_magnetization =
-5
18 :
type =
Fe
wannier_magnetization =
-5
33 :
type =
Fe
wannier_magnetization =
-5
34 :
type =
Fe
wannier_magnetization =
-5
50 :
type =
Fe
wannier_magnetization =
-5
21 :
type =
H
wannier_magnetization =
-1
6 :
type =
H
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
-1
1 :
Fe :
-2.9172990000000003
2 :
Zn :
0.022310000000000052
3 :
Fe :
-4.0786560000000005
4 :
Fe :
4.094002
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.0346580000000003
10 :
O :
0.03198100000000004
11 :
O :
0.036358000000000334
12 :
O :
-0.0992569999999997
13 :
O :
0.062249999999999694
14 :
O :
0.05281899999999995
15 :
O :
-0.020477999999999774
16 :
Fe :
4.1464550000000004
17 :
Zn :
0.02226999999999979
18 :
Fe :
-4.075905
19 :
Fe :
4.088127
20 :
H :
0.0
21 :
H :
0.0
22 :
H :
0.0
23 :
H :
0.0
24 :
O :
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25 :
O :
0.03223400000000032
26 :
O :
0.03733500000000012
27 :
O :
0.12824999999999998
28 :
O :
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29 :
O :
0.06361799999999995
30 :
O :
0.04443200000000003
31 :
O :
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32 :
Fe :
2.4940250000000006
33 :
Fe :
-4.129995999999999
34 :
Fe :
-4.076536
35 :
Fe :
4.106703
36 :
H :
0.0
37 :
H :
0.0
38 :
H :
0.0
39 :
H :
0.0
40 :
O :
-0.014431000000000083
41 :
O :
0.00929000000000002
42 :
O :
0.03600400000000015
43 :
O :
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44 :
O :
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45 :
O :
0.020303999999999878
46 :
O :
-0.01708299999999996
47 :
O :
0.03190299999999979
48 :
Fe :
4.206767
49 :
Fe :
-4.1263000000000005
50 :
Fe :
-4.077641
51 :
Fe :
4.1308609999999994
52 :
H :
0.0
53 :
H :
0.0
54 :
H :
0.0
55 :
H :
0.0
56 :
O :
-0.028573999999999877
57 :
O :
0.012039999999999829
58 :
O :
0.03722899999999996
59 :
O :
-0.03663700000000025
60 :
O :
-0.04137999999999975
61 :
O :
0.023759000000000086
62 :
O :
-0.014765999999999835
63 :
O :
0.03649199999999997
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-24 08:29:07
H48ACvFe149NoO93To3XYZZn6
164
NULL
Al2Fe10O18
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
"atoms": [
1,
5,
7,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4,
6,
8,
10,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
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Fe
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-5
4 :
type =
Fe
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5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
-5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
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5
11 :
type =
Fe
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-5
12 :
type =
Fe
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5
13 :
type =
O
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0
14 :
type =
O
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0
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O
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0
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O
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0
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O
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0
18 :
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O
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0
19 :
type =
O
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0
20 :
type =
O
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0
21 :
type =
O
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0
22 :
type =
O
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0
23 :
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O
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0
24 :
type =
O
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0
25 :
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O
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0
26 :
type =
O
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0
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
5
12 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
6 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
20 :
type =
O
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0
19 :
type =
O
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0
21 :
type =
O
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0
17 :
type =
O
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0
18 :
type =
O
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0
16 :
type =
O
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0
27 :
type =
O
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0
26 :
type =
O
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0
30 :
type =
O
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0
25 :
type =
O
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0
29 :
type =
O
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0
28 :
type =
O
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0
14 :
type =
O
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0
13 :
type =
O
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0
15 :
type =
O
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0
23 :
type =
O
wannier_magnetization =
0
24 :
type =
O
wannier_magnetization =
0
22 :
type =
O
wannier_magnetization =
0
11 :
type =
Fe
wannier_magnetization =
-5
9 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
Fe
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-5
5 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-4.010686
2 :
Al :
0.0
3 :
Al :
0.0
4 :
Fe :
4.010686
5 :
Fe :
-4.022995
6 :
Fe :
4.063801
7 :
Fe :
-4.063801
8 :
Fe :
4.023198
9 :
Fe :
-4.262316
10 :
Fe :
4.136752
11 :
Fe :
-4.136752
12 :
Fe :
4.262316
13 :
O :
-0.04713499999999993
14 :
O :
-0.05421499999999968
15 :
O :
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16 :
O :
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O :
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O :
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O :
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20 :
O :
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O :
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22 :
O :
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O :
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O :
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25 :
O :
0.004979999999999762
26 :
O :
0.0015689999999999316
27 :
O :
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28 :
O :
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29 :
O :
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30 :
O :
-0.003321999999999825
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-23 13:29:05
AAl6CvFe83NoO54To3XYZ
163
NULL
Fe10O17Zn2
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
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3,
5,
7,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2,
4,
6,
8,
10,
12
],
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}
]
1 :
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Zn
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0
2 :
type =
Zn
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0
3 :
type =
Fe
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-5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
-5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
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5
11 :
type =
Fe
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-5
12 :
type =
Fe
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5
13 :
type =
O
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0
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O
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0
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O
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O
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O
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O
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O
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O
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O
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0
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O
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0
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O
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0
25 :
type =
O
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0
26 :
type =
O
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0
27 :
type =
O
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0
28 :
type =
O
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0
29 :
type =
O
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0
1 :
type =
Zn
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0
2 :
type =
Zn
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0
12 :
type =
Fe
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5
10 :
type =
Fe
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5
6 :
type =
Fe
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5
4 :
type =
Fe
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5
8 :
type =
Fe
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5
29 :
type =
O
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0
27 :
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O
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0
28 :
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O
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0
26 :
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O
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0
14 :
type =
O
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0
25 :
type =
O
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0
18 :
type =
O
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0
17 :
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O
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0
24 :
type =
O
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0
20 :
type =
O
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0
16 :
type =
O
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0
23 :
type =
O
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0
15 :
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O
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0
13 :
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O
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0
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O
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0
21 :
type =
O
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0
22 :
type =
O
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0
7 :
type =
Fe
wannier_magnetization =
-5
9 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
wannier_magnetization =
-5
1 :
Zn :
0.023579999999999934
2 :
Zn :
-0.02194699999999994
3 :
Fe :
-3.9631
4 :
Fe :
3.9656119999999997
5 :
Fe :
-4.028378
6 :
Fe :
4.039155
7 :
Fe :
-3.993273
8 :
Fe :
3.960172
9 :
Fe :
-4.04342
10 :
Fe :
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11 :
Fe :
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Fe :
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13 :
O :
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O :
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O :
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O :
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O :
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O :
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19 :
O :
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20 :
O :
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O :
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22 :
O :
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23 :
O :
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O :
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25 :
O :
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26 :
O :
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O :
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28 :
O :
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29 :
O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-23 05:29:05
ACvFe30NoO51ToXYZZn110
162
NULL
Al1Fe11O18
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
"atoms": [
1,
3,
5,
7,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4,
6,
8,
10,
12
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
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-5
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
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5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
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-5
12 :
type =
Fe
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5
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
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0
15 :
type =
O
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0
16 :
type =
O
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0
17 :
type =
O
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0
18 :
type =
O
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0
19 :
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O
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0
20 :
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O
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0
21 :
type =
O
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0
22 :
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O
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0
23 :
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O
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0
24 :
type =
O
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0
25 :
type =
O
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0
26 :
type =
O
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0
27 :
type =
O
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0
28 :
type =
O
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0
29 :
type =
O
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0
30 :
type =
O
wannier_magnetization =
0
7 :
type =
Fe
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5
4 :
type =
Fe
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5
10 :
type =
Fe
wannier_magnetization =
5
6 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
12 :
type =
Fe
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5
26 :
type =
O
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0
25 :
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O
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0
27 :
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O
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0
21 :
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O
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0
20 :
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O
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0
23 :
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O
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0
19 :
type =
O
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0
24 :
type =
O
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0
22 :
type =
O
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0
28 :
type =
O
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0
17 :
type =
O
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0
18 :
type =
O
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0
30 :
type =
O
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0
16 :
type =
O
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0
29 :
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O
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0
14 :
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O
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0
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O
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0
13 :
type =
O
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0
11 :
type =
Fe
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-5
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type =
Fe
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-5
3 :
type =
Fe
wannier_magnetization =
-5
9 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-4.027669
2 :
Al :
0.0
3 :
Fe :
-4.044547000000001
4 :
Fe :
4.223685
5 :
Fe :
-3.9139229999999996
6 :
Fe :
4.030673
7 :
Fe :
4.425284
8 :
Fe :
4.006057
9 :
Fe :
-4.19604
10 :
Fe :
4.06615
11 :
Fe :
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12 :
Fe :
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13 :
O :
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O :
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O :
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O :
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O :
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O :
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O :
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20 :
O :
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O :
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O :
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O :
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O :
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O :
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O :
0.1918519999999999
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O :
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O :
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29 :
O :
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30 :
O :
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0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-23 04:29:05
AAl3CvFe137NoO54ToXYZ
161
NULL
Fe10O18Si1Zn1
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
"atoms": [
1,
3,
5,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
6,
7,
8,
10,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
-2
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Zn
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0
8 :
type =
Fe
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-5
9 :
type =
Fe
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4
10 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
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4
12 :
type =
Fe
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-4
13 :
type =
O
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0
14 :
type =
O
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0
15 :
type =
O
wannier_magnetization =
1
16 :
type =
O
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0
17 :
type =
O
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1
18 :
type =
O
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0
19 :
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O
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0
20 :
type =
O
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0
21 :
type =
O
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0
22 :
type =
O
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0
23 :
type =
O
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0
24 :
type =
O
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0
25 :
type =
O
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-1
26 :
type =
O
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0
27 :
type =
O
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1
28 :
type =
O
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0
29 :
type =
O
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0
30 :
type =
O
wannier_magnetization =
-1
7 :
type =
Zn
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0
25 :
type =
O
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0
1 :
type =
Fe
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5
11 :
type =
Fe
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4
6 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
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4
20 :
type =
O
wannier_magnetization =
0
15 :
type =
O
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0
2 :
type =
Fe
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2
22 :
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O
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0
29 :
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O
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0
13 :
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O
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0
21 :
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O
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0
26 :
type =
O
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0
17 :
type =
O
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0
28 :
type =
O
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0
19 :
type =
O
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0
16 :
type =
O
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0
14 :
type =
O
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0
27 :
type =
O
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0
24 :
type =
O
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0
18 :
type =
O
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0
30 :
type =
O
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0
23 :
type =
O
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0
3 :
type =
Fe
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-3
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type =
Fe
wannier_magnetization =
-3
12 :
type =
Fe
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-4
8 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.5207800000000002
2 :
Fe :
2.983473
3 :
Fe :
-3.2915799999999997
4 :
Si :
-0.08364999999999995
5 :
Fe :
-2.643362
6 :
Fe :
3.8034460000000005
7 :
Zn :
0.030848999999999904
8 :
Fe :
-3.970334
9 :
Fe :
3.3775699999999995
10 :
Fe :
-3.5264849999999996
11 :
Fe :
3.1079009999999996
12 :
Fe :
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13 :
O :
0.03802599999999989
14 :
O :
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15 :
O :
0.054622999999999866
16 :
O :
0.017511999999999972
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
-0.012004999999999821
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O :
-0.021822999999999926
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O :
0.0793750000000002
27 :
O :
0.03891599999999995
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O :
0.03654899999999994
29 :
O :
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30 :
O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-22 22:31:37
ACvFe137NoO54Si3To3XYZZn3
160
1008191
Fe4Na4O8
pbe
theory{pspw}
{"a": 5.672248263, "b": 7.135951845, "c": 5.376967497, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.672248263, 0.0, 0.0], [0.0, 7.135951845, 0.0], [0.0, 0.0, 5.376967497]]}
[
{
"atoms": [
2,
3
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
4
],
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}
]
1 :
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Fe
wannier_magnetization =
5
2 :
type =
Fe
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-5
3 :
type =
Fe
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-5
4 :
type =
Fe
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5
9 :
type =
O
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0
10 :
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O
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0
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O
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0
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O
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0
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O
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0
14 :
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O
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0
15 :
type =
O
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0
16 :
type =
O
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0
1 :
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Fe
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5
4 :
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Fe
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5
14 :
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O
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0
15 :
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O
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0
11 :
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O
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0
10 :
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O
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0
13 :
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O
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0
16 :
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O
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0
9 :
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O
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0
12 :
type =
O
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type =
Fe
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-5
3 :
type =
Fe
wannier_magnetization =
-5
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Fe :
3.9922389999999996
2 :
Fe :
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3 :
Fe :
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Fe :
3.992237
5 :
Na :
0.0
6 :
Na :
0.0
7 :
Na :
0.0
8 :
Na :
0.0
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O :
-0.011903999999999915
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O :
0.01190499999999961
11 :
O :
0.011906000000000194
12 :
O :
-0.011903999999999915
13 :
O :
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O :
0.013771999999999895
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O :
0.013774000000000175
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O :
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-254.82169412
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-22 21:29:04
ACvFe90Na12NoO24ToXYZ
159
NULL
Fe32H32O64
pbe
theory{pspw}
{"a": 19.826674659, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[19.826674659, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]}
[
{
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18,
34,
50,
66,
82,
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114,
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51,
67,
83,
99,
115
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
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33,
49,
65,
81,
97,
113,
4,
20,
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],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
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Fe
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Fe
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Fe
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Fe
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Fe
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H
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H
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type =
H
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O
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O
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O
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Fe
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Fe
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Fe
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127 :
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O
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128 :
type =
O
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68 :
type =
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84 :
type =
Fe
wannier_magnetization =
5
97 :
type =
Fe
wannier_magnetization =
5
113 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
17 :
type =
Fe
wannier_magnetization =
5
36 :
type =
Fe
wannier_magnetization =
5
52 :
type =
Fe
wannier_magnetization =
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4 :
type =
Fe
wannier_magnetization =
5
20 :
type =
Fe
wannier_magnetization =
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33 :
type =
Fe
wannier_magnetization =
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49 :
type =
Fe
wannier_magnetization =
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65 :
type =
Fe
wannier_magnetization =
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81 :
type =
Fe
wannier_magnetization =
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100 :
type =
Fe
wannier_magnetization =
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116 :
type =
Fe
wannier_magnetization =
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46 :
type =
O
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126 :
type =
O
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type =
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110 :
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O
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O
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127 :
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O
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type =
O
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type =
O
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94 :
type =
O
wannier_magnetization =
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30 :
type =
O
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78 :
type =
O
wannier_magnetization =
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type =
O
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type =
O
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95 :
type =
O
wannier_magnetization =
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O
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106 :
type =
O
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type =
O
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122 :
type =
O
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74 :
type =
O
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107 :
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O
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91 :
type =
O
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123 :
type =
O
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75 :
type =
O
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42 :
type =
O
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0
26 :
type =
O
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0
58 :
type =
O
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0
10 :
type =
O
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43 :
type =
O
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27 :
type =
O
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59 :
type =
O
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11 :
type =
O
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93 :
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O
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77 :
type =
O
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1
29 :
type =
O
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1
13 :
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O
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1
16 :
type =
O
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32 :
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O
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80 :
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O
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96 :
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O
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1
125 :
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O
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109 :
type =
O
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1
61 :
type =
O
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1
45 :
type =
O
wannier_magnetization =
1
48 :
type =
O
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1
64 :
type =
O
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1
112 :
type =
O
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1
128 :
type =
O
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1
12 :
type =
O
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type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
76 :
type =
O
wannier_magnetization =
0
73 :
type =
O
wannier_magnetization =
0
92 :
type =
O
wannier_magnetization =
0
89 :
type =
O
wannier_magnetization =
0
44 :
type =
O
wannier_magnetization =
0
124 :
type =
O
wannier_magnetization =
0
41 :
type =
O
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0
121 :
type =
O
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0
60 :
type =
O
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108 :
type =
O
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type =
O
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6 :
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22 :
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39 :
type =
H
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55 :
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H
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H
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86 :
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H
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102 :
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H
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118 :
type =
H
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7 :
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H
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23 :
type =
H
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38 :
type =
H
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1
54 :
type =
H
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71 :
type =
H
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1
87 :
type =
H
wannier_magnetization =
1
34 :
type =
Fe
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50 :
type =
Fe
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3 :
type =
Fe
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19 :
type =
Fe
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99 :
type =
Fe
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115 :
type =
Fe
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66 :
type =
Fe
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82 :
type =
Fe
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98 :
type =
Fe
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114 :
type =
Fe
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67 :
type =
Fe
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83 :
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Fe
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35 :
type =
Fe
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51 :
type =
Fe
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2 :
type =
Fe
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18 :
type =
Fe
wannier_magnetization =
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5 :
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H
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21 :
type =
H
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104 :
type =
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120 :
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type =
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type =
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type =
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Fe :
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Fe :
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Fe :
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H :
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H :
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H :
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H :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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H :
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H :
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H :
0.0
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H :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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H :
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H :
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H :
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H :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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H :
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H :
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H :
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H :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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H :
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O :
-0.026484999999999648
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O :
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O :
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O :
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80 :
O :
-0.03616299999999972
81 :
Fe :
4.0914
82 :
Fe :
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83 :
Fe :
-4.0914
84 :
Fe :
4.0914
85 :
H :
0.0
86 :
H :
0.0
87 :
H :
0.0
88 :
H :
0.0
89 :
O :
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90 :
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91 :
O :
0.026485000000000092
92 :
O :
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93 :
O :
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O :
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96 :
O :
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97 :
Fe :
4.0914
98 :
Fe :
-4.0914
99 :
Fe :
-4.0914
100 :
Fe :
4.0914
101 :
H :
0.0
102 :
H :
0.0
103 :
H :
0.0
104 :
H :
0.0
105 :
O :
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O :
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O :
0.026484999999999648
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O :
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O :
-0.03616399999999986
110 :
O :
0.03616299999999972
111 :
O :
0.03616299999999972
112 :
O :
-0.03616399999999986
113 :
Fe :
4.0914
114 :
Fe :
-4.0914
115 :
Fe :
-4.0914
116 :
Fe :
4.0914
117 :
H :
0.0
118 :
H :
0.0
119 :
H :
0.0
120 :
H :
0.0
121 :
O :
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122 :
O :
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O :
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O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-21 11:33:24
H96ACvFe138NoO192XYZ
158
NULL
Cr6O11
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1,
15,
16
],
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},
{
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2,
5,
9
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}
]
1 :
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Cr
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-3
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Cr
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3
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O
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0
4 :
type =
O
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0
5 :
type =
Cr
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1
6 :
type =
O
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0
7 :
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O
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0
8 :
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O
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0
9 :
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Cr
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3
10 :
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O
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0
11 :
type =
O
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O
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type =
O
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0
14 :
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O
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0
15 :
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Cr
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-1
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type =
Cr
wannier_magnetization =
-3
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type =
O
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0
11 :
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O
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9 :
type =
Cr
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3
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O
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Cr
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3
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O
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O
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O
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0
8 :
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O
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4 :
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O
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0
10 :
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0
14 :
type =
O
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0
12 :
type =
O
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0
7 :
type =
O
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0
5 :
type =
Cr
wannier_magnetization =
1
1 :
type =
Cr
wannier_magnetization =
-3
16 :
type =
Cr
wannier_magnetization =
-3
15 :
type =
Cr
wannier_magnetization =
-1
1 :
Cr :
-3.294979
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Cr :
3.436944
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O :
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O :
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Cr :
1.550012
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O :
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O :
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O :
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Cr :
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O :
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O :
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O :
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O :
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O :
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Cr :
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Cr :
-3.535494
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-21 11:33:10
ACr125CvNoO33To3XYZ
157
NULL
Cr6O9
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1,
5,
10
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},
{
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6,
12,
14
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}
]
1 :
type =
Cr
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-3
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O
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0
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type =
O
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0
4 :
type =
O
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0
5 :
type =
Cr
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-3
6 :
type =
Cr
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3
7 :
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O
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0
8 :
type =
O
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O
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10 :
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Cr
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11 :
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O
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13 :
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O
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Cr
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O
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12 :
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Cr
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14 :
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Cr
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O
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O
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O
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6 :
type =
Cr
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3
8 :
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O
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13 :
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O
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0
5 :
type =
Cr
wannier_magnetization =
-3
1 :
type =
Cr
wannier_magnetization =
-3
10 :
type =
Cr
wannier_magnetization =
-3
1 :
Cr :
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O :
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O :
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Cr :
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Cr :
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O :
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O :
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Cr :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-21 10:33:14
ACr125CvNoO27To3XYZ
156
NULL
Cr6O10
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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10,
13,
16
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},
{
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2,
4,
6
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}
]
1 :
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O
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0
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Cr
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1
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O
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0
4 :
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Cr
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3
5 :
type =
O
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0
6 :
type =
Cr
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4
7 :
type =
O
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0
8 :
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O
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0
9 :
type =
O
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0
10 :
type =
Cr
wannier_magnetization =
-2
11 :
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O
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0
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O
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0
13 :
type =
Cr
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O
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O
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Cr
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O
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Cr
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3
6 :
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Cr
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4
12 :
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O
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3 :
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O
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Cr
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1
16 :
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Cr
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Cr
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10 :
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wannier_magnetization =
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O :
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O :
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Cr :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-21 09:33:22
ACr18CvNoO137To3XYZ
155
NULL
Cr6O7
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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7,
11
],
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},
{
"atoms": [
1,
3,
9,
13
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}
]
1 :
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Cr
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5
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type =
O
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0
3 :
type =
Cr
wannier_magnetization =
3
4 :
type =
O
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0
5 :
type =
O
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0
6 :
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O
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0
7 :
type =
Cr
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8 :
type =
O
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0
9 :
type =
Cr
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3
10 :
type =
O
wannier_magnetization =
0
11 :
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Cr
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12 :
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O
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0
13 :
type =
Cr
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3
9 :
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Cr
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3
13 :
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Cr
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3
10 :
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O
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12 :
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O
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0
8 :
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O
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3 :
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Cr
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3
6 :
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O
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4 :
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5 :
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O
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1 :
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Cr
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5
7 :
type =
Cr
wannier_magnetization =
-4
11 :
type =
Cr
wannier_magnetization =
-4
1 :
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O :
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Cr :
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O :
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Cr :
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O :
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Cr :
3.6793970000000003
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O :
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Cr :
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12 :
O :
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Cr :
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7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-21 06:33:03
ACr125CvNoO21To3XYZ
154
NULL
Cr6O8
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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2,
5,
8
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},
{
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10,
11,
13
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}
]
1 :
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O
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1
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Cr
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O
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1
4 :
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O
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Cr
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6 :
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O
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0
7 :
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O
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0
8 :
type =
Cr
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9 :
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O
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10 :
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11 :
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Cr
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12 :
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O
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0
13 :
type =
Cr
wannier_magnetization =
2
14 :
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O
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0
13 :
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Cr
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2
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O
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7 :
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6 :
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10 :
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12 :
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O
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11 :
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Cr
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2 :
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Cr
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5 :
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Cr
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-3
8 :
type =
Cr
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1 :
O :
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Cr :
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O :
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O :
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Cr :
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O :
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O :
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Cr :
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O :
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Cr :
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Cr :
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O :
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Cr :
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O :
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pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 23:54:57
ACr18CvNoO131To3XYZ
153
NULL
Cr6O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1,
6,
11
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},
{
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3,
4,
10
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}
]
1 :
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Cr
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O
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Cr
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5
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Cr
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O
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6 :
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Cr
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-4
7 :
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O
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8 :
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O
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9 :
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O
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Cr
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11 :
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Cr
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O
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Cr
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O
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type =
Cr
wannier_magnetization =
-5
11 :
type =
Cr
wannier_magnetization =
-4
6 :
type =
Cr
wannier_magnetization =
-4
1 :
Cr :
-4.683321
2 :
O :
-0.09921099999999994
3 :
Cr :
4.808660000000001
4 :
Cr :
4.0424
5 :
O :
-0.21366099999999966
6 :
Cr :
-4.483485
7 :
O :
-0.14376599999999984
8 :
O :
0.23704400000000003
9 :
O :
0.21477499999999994
10 :
Cr :
4.509429
11 :
Cr :
-4.188862
-153.06688847
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 23:45:46
ACr125CvNoO15To3XYZ
152
NULL
Cr6O6
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
3,
4,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
6,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
4
3 :
type =
Cr
wannier_magnetization =
-4
4 :
type =
Cr
wannier_magnetization =
-4
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
4
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
Cr
wannier_magnetization =
-4
12 :
type =
Cr
wannier_magnetization =
4
9 :
type =
O
wannier_magnetization =
0
1 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
4
10 :
type =
O
wannier_magnetization =
0
12 :
type =
Cr
wannier_magnetization =
4
6 :
type =
Cr
wannier_magnetization =
4
7 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
-4
11 :
type =
Cr
wannier_magnetization =
-4
3 :
type =
Cr
wannier_magnetization =
-4
1 :
O :
0.20622300000000005
2 :
Cr :
4.347938
3 :
Cr :
-4.1182360000000005
4 :
Cr :
-4.021087
5 :
O :
0.217746
6 :
Cr :
4.125924
7 :
O :
0.06199699999999986
8 :
O :
-0.09893099999999988
9 :
O :
-0.2228279999999998
10 :
O :
-0.2054640000000001
11 :
Cr :
-4.325330999999999
12 :
Cr :
4.032042000000001
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 23:33:13
ACr18CvNoO125To3XYZ
151
NULL
Al2Fe10O18
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
"atoms": [
3,
5,
7,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4,
6,
8,
10,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
-5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
-5
12 :
type =
Fe
wannier_magnetization =
5
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
21 :
type =
O
wannier_magnetization =
0
22 :
type =
O
wannier_magnetization =
0
23 :
type =
O
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0
24 :
type =
O
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0
25 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
5
12 :
type =
Fe
wannier_magnetization =
5
10 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
30 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
21 :
type =
O
wannier_magnetization =
0
24 :
type =
O
wannier_magnetization =
0
22 :
type =
O
wannier_magnetization =
0
23 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
wannier_magnetization =
-5
1 :
Al :
0.0
2 :
Al :
0.0
3 :
Fe :
-4.041042
4 :
Fe :
4.041043999999999
5 :
Fe :
-4.040355
6 :
Fe :
4.272686
7 :
Fe :
-4.091657
8 :
Fe :
4.113137
9 :
Fe :
-4.272687
10 :
Fe :
4.040355
11 :
Fe :
-4.113138
12 :
Fe :
4.091657
13 :
O :
0.00966099999999992
14 :
O :
-0.009660000000000224
15 :
O :
0.0
16 :
O :
-4.399999999993298e-05
17 :
O :
4.2000000000097515e-05
18 :
O :
0.0
19 :
O :
0.01082699999999992
20 :
O :
0.004099000000000075
21 :
O :
0.006664000000000225
22 :
O :
-0.1064560000000001
23 :
O :
-0.10888100000000023
24 :
O :
-0.10824500000000015
25 :
O :
-0.004097999999999935
26 :
O :
-0.01082699999999992
27 :
O :
-0.006663999999999781
28 :
O :
0.10888000000000009
29 :
O :
0.10645499999999997
30 :
O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 14:29:05
AAl89CvFe30NoO54To3XYZ
150
NULL
Fe6O11
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
3,
9,
10
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2,
11
],
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}
]
1 :
type =
Fe
wannier_magnetization =
2
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
wannier_magnetization =
5
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
4
12 :
type =
O
wannier_magnetization =
-1
8 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
1
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
1.6518930000000003
2 :
Fe :
4.042519
3 :
Fe :
-1.9240270000000002
4 :
O :
-0.12736100000000006
5 :
O :
-0.0410320000000004
6 :
O :
0.02869900000000003
7 :
O :
0.06671199999999988
8 :
O :
0.03344199999999997
9 :
Fe :
-4.0606919999999995
10 :
Fe :
-3.8095749999999997
11 :
Fe :
4.024698000000001
12 :
O :
0.043382000000000254
13 :
O :
0.06622499999999976
14 :
O :
-0.005698000000000203
15 :
O :
-0.05773699999999993
16 :
O :
0.07819799999999999
17 :
O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 07:33:07
ACvFe125NoO33To3XYZ
149
NULL
Cr5O8
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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3,
6,
7
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
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}
]
1 :
type =
Cr
wannier_magnetization =
3
2 :
type =
Cr
wannier_magnetization =
2
3 :
type =
Cr
wannier_magnetization =
3
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
-3
7 :
type =
Cr
wannier_magnetization =
-3
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
3
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Cr
wannier_magnetization =
3
12 :
type =
O
wannier_magnetization =
0
4 :
type =
O
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0
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
2
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
-3
7 :
type =
Cr
wannier_magnetization =
-3
1 :
Cr :
3.251435
2 :
Cr :
2.620526
3 :
Cr :
3.40617
4 :
O :
-0.2782330000000002
5 :
O :
-0.369383
6 :
Cr :
-3.317678
7 :
Cr :
-3.4649639999999997
8 :
O :
-0.26996299999999973
9 :
O :
-0.09062600000000032
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O :
0.07838199999999995
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O :
0.29650299999999996
12 :
O :
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13 :
O :
0.18143699999999985
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 05:33:05
ACr122CvNoO24To3XYZ
148
NULL
Cr5O9
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
9
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
11,
12
],
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}
]
1 :
type =
Cr
wannier_magnetization =
-3
2 :
type =
Cr
wannier_magnetization =
1
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
Cr
wannier_magnetization =
-2
10 :
type =
O
wannier_magnetization =
0
11 :
type =
Cr
wannier_magnetization =
3
12 :
type =
Cr
wannier_magnetization =
3
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
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0
11 :
type =
Cr
wannier_magnetization =
3
12 :
type =
Cr
wannier_magnetization =
3
8 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
4 :
type =
O
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0
7 :
type =
O
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0
5 :
type =
O
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0
14 :
type =
O
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0
6 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
1
1 :
type =
Cr
wannier_magnetization =
-3
9 :
type =
Cr
wannier_magnetization =
-2
1 :
Cr :
-3.243428
2 :
Cr :
1.230017
3 :
O :
-0.2344120000000003
4 :
O :
0.09041500000000013
5 :
O :
0.010107999999999784
6 :
O :
-0.05704799999999999
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O :
-0.08614699999999997
8 :
O :
0.14534000000000002
9 :
Cr :
-2.2388850000000002
10 :
O :
0.10472100000000006
11 :
Cr :
3.517332
12 :
Cr :
3.2403269999999997
13 :
O :
-0.39169500000000035
14 :
O :
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 03:33:19
ACr122CvNoO27To3XYZ
147
NULL
Fe6O10
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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2,
5,
12
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3,
4
],
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}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
Fe
wannier_magnetization =
-3
13 :
type =
O
wannier_magnetization =
-1
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
4
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
12 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.40444
2 :
Fe :
-3.876377
3 :
Fe :
3.99481
4 :
Fe :
3.1634520000000004
5 :
Fe :
-4.026809
6 :
O :
-0.11947799999999997
7 :
O :
0.08004699999999998
8 :
O :
-0.017544000000000004
9 :
O :
0.047041999999999806
10 :
O :
-0.02296900000000024
11 :
O :
-0.047493999999999925
12 :
Fe :
-3.0601260000000003
13 :
O :
0.391664
14 :
O :
-0.165867
15 :
O :
0.11322799999999988
16 :
O :
0.1419809999999999
-327.62061207
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 02:33:21
ACvFe125NoO30To3XYZ
146
NULL
Cr5O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
6,
8
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
7
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
1
2 :
type =
Cr
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
-4
7 :
type =
Cr
wannier_magnetization =
4
8 :
type =
Cr
wannier_magnetization =
-4
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
7 :
type =
Cr
wannier_magnetization =
4
1 :
type =
Cr
wannier_magnetization =
1
6 :
type =
Cr
wannier_magnetization =
-3
8 :
type =
Cr
wannier_magnetization =
-3
1 :
Cr :
-0.14262900000000034
2 :
Cr :
4.603949
3 :
O :
-0.005522000000000027
4 :
O :
-0.027620999999999896
5 :
O :
-0.03512200000000032
6 :
Cr :
-3.7145669999999997
7 :
Cr :
4.643872
8 :
Cr :
-3.7035739999999997
9 :
O :
-0.003807000000000116
10 :
O :
0.385011
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-20 00:33:31
ACr122CvNoO15To3XYZ
145
NULL
Cr5O6
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
4,
7,
10
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
11
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
3
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
Cr
wannier_magnetization =
-4
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
Cr
wannier_magnetization =
-4
11 :
type =
Cr
wannier_magnetization =
3
1 :
type =
Cr
wannier_magnetization =
3
11 :
type =
Cr
wannier_magnetization =
3
6 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
10 :
type =
Cr
wannier_magnetization =
-4
7 :
type =
Cr
wannier_magnetization =
-4
1 :
Cr :
3.426526
2 :
O :
-0.16047600000000006
3 :
O :
-0.15302899999999964
4 :
Cr :
4.095841
5 :
O :
-0.1560450000000002
6 :
O :
-0.15305100000000005
7 :
Cr :
-4.188389
8 :
O :
0.0264000000000002
9 :
O :
0.028869000000000256
10 :
Cr :
-4.188849
11 :
Cr :
3.4221999999999997
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-19 22:33:22
ACr122CvNoO18To3XYZ
144
NULL
Cr5O4
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
2,
8
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
5,
9
],
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"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
4
2 :
type =
Cr
wannier_magnetization =
-5
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
4
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
Cr
wannier_magnetization =
-5
9 :
type =
Cr
wannier_magnetization =
4
6 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
4
9 :
type =
Cr
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
4
7 :
type =
O
wannier_magnetization =
0
8 :
type =
Cr
wannier_magnetization =
-5
2 :
type =
Cr
wannier_magnetization =
-5
1 :
Cr :
4.5678980000000005
2 :
Cr :
-4.975581
3 :
O :
-0.10569000000000006
4 :
O :
-0.25485800000000003
5 :
Cr :
4.081308
6 :
O :
-0.1260899999999996
7 :
O :
-0.2444799999999998
8 :
Cr :
-4.983164
9 :
Cr :
4.040647
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-19 16:33:11
ACr122CvNoO12To3XYZ
143
NULL
Cr4O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
2,
6
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
4
],
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}
]
1 :
type =
Cr
wannier_magnetization =
4
2 :
type =
Cr
wannier_magnetization =
-3
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
3
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
-4
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
3
3 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
4
7 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
-3
6 :
type =
Cr
wannier_magnetization =
-4
1 :
Cr :
4.0814129999999995
2 :
Cr :
-3.613213
3 :
O :
0.0008369999999997546
4 :
Cr :
3.600825
5 :
O :
-0.3804529999999997
6 :
Cr :
-4.069461
7 :
O :
0.37549199999999994
8 :
O :
0.09092400000000023
9 :
O :
-0.08636199999999983
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-19 00:33:03
ACr119CvNoO15To3XYZ
142
NULL
Cr3O6
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
7
],
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"penalty": -1.0
},
{
"atoms": [
1,
2
],
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}
]
1 :
type =
Cr
wannier_magnetization =
2
2 :
type =
Cr
wannier_magnetization =
2
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
Cr
wannier_magnetization =
-2
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
2
2 :
type =
Cr
wannier_magnetization =
2
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
Cr
wannier_magnetization =
-2
1 :
Cr :
2.581411
2 :
Cr :
2.5848050000000002
3 :
O :
-0.4274020000000003
4 :
O :
0.004585000000000061
5 :
O :
-0.2788170000000001
6 :
O :
-0.4259350000000004
7 :
Cr :
-2.3645869999999998
8 :
O :
0.1649090000000002
9 :
O :
0.16102099999999986
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 22:33:07
ACr116CvNoO18To3XYZ
141
NULL
Cr4O3
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
4
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
5
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
-5
2 :
type =
Cr
wannier_magnetization =
5
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
-5
5 :
type =
Cr
wannier_magnetization =
4
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
1
3 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
4
2 :
type =
Cr
wannier_magnetization =
5
4 :
type =
Cr
wannier_magnetization =
-5
1 :
type =
Cr
wannier_magnetization =
-4
1 :
Cr :
-4.710218
2 :
Cr :
4.705657
3 :
O :
-0.20686000000000027
4 :
Cr :
-4.714792999999999
5 :
Cr :
4.676219
6 :
O :
-0.20140599999999997
7 :
O :
0.4513989999999999
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 19:33:29
ACr119CvNoO9To3XYZ
140
NULL
Cr4O4
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
4,
5,
6
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
{}
{}
{}
-112.62658983
0
7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 19:29:02
ACr8O70To3
139
NULL
Cr3O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
7
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
6
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
3
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
1
7 :
type =
Cr
wannier_magnetization =
-2
8 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
3
5 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
6 :
type =
Cr
wannier_magnetization =
1
7 :
type =
Cr
wannier_magnetization =
-2
1 :
Cr :
3.3606979999999997
2 :
O :
-0.18318400000000024
3 :
O :
0.37715600000000027
4 :
O :
-0.12434400000000023
5 :
O :
-0.2519119999999999
6 :
Cr :
1.246321
7 :
Cr :
-2.419695
8 :
O :
-0.005047999999999941
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 09:33:14
ACr116CvNoO15To3XYZ
138
NULL
Cr3O4
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
5
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
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}
]
1 :
type =
Cr
wannier_magnetization =
3
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Cr
wannier_magnetization =
3
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
-4
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
3 :
type =
Cr
wannier_magnetization =
3
1 :
type =
Cr
wannier_magnetization =
3
4 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
-4
1 :
Cr :
3.417719
2 :
O :
-0.11420900000000023
3 :
Cr :
3.411237
4 :
O :
-0.3295309999999998
5 :
Cr :
-4.168505
6 :
O :
-0.11823799999999984
7 :
O :
-0.09847800000000007
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 06:33:53
ACr116CvNoO12To3XYZ
137
NULL
Fe6O8
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
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{
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8,
9
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O
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11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-18 00:33:07
ACvFe125NoO24To3XYZ
136
NULL
Fe6O9
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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4,
14
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{
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8,
9,
11
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0
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O
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Fe
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O
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O
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Fe
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Fe
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Fe
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4
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O
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O
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O
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O
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O
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0
14 :
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Fe
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Fe
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Fe
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Fe :
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O :
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Fe :
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Fe :
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O :
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Fe :
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O :
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O :
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Fe :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-17 22:33:52
ACvFe122NoO27ToXYZ
135
NULL
Cr3O3
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1,
5
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},
{
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3
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}
]
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Cr
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3
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O
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0
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type =
Cr
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4
4 :
type =
O
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0
5 :
type =
Cr
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-5
6 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
3 :
type =
Cr
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3
1 :
type =
Cr
wannier_magnetization =
3
2 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
1
5 :
type =
Cr
wannier_magnetization =
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1 :
Cr :
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O :
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Cr :
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O :
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5 :
Cr :
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O :
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-17 18:34:58
ACr116CvNoO9To3XYZ
134
NULL
Cr3O2
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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3,
4
],
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},
{
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2
],
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}
]
1 :
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O
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Cr
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4
3 :
type =
Cr
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4
4 :
type =
Cr
wannier_magnetization =
-6
5 :
type =
O
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0
2 :
type =
Cr
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4
5 :
type =
O
wannier_magnetization =
0
1 :
type =
O
wannier_magnetization =
0
3 :
type =
Cr
wannier_magnetization =
4
4 :
type =
Cr
wannier_magnetization =
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O :
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2 :
Cr :
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3 :
Cr :
4.265232
4 :
Cr :
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5 :
O :
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-17 16:33:31
ACr9CvNoO113To3XYZ
133
NULL
Fe29H7O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[
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14,
22,
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32,
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44,
52,
54,
62,
64,
71,
72,
74
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{
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3,
11,
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61,
63,
73
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1
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Fe
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Fe
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9
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Fe
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O
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O
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O
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3
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O
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7
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O
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Fe
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H
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Fe
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1
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Fe
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16 :
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O
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O
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Fe
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Fe
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23 :
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Fe
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8
24 :
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Fe
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25 :
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O
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0
27 :
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O
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2
28 :
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O
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29 :
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O
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30 :
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O
wannier_magnetization =
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Fe
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33 :
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Fe
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Fe
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0
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O
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O
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O
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O
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39 :
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O
wannier_magnetization =
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40 :
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O
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1
41 :
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Fe
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1
42 :
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H
wannier_magnetization =
-2
43 :
type =
Fe
wannier_magnetization =
2
44 :
type =
Fe
wannier_magnetization =
-10
46 :
type =
O
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0
47 :
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O
wannier_magnetization =
1
48 :
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O
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1
49 :
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O
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0
50 :
type =
O
wannier_magnetization =
6
51 :
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Fe
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2
53 :
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Fe
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55 :
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O
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O
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O
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O
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O
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0
60 :
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O
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61 :
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Fe
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0
63 :
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Fe
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0
64 :
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Fe
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65 :
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O
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4
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O
wannier_magnetization =
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O
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4
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O
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O
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72 :
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74 :
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Fe
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3
75 :
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O
wannier_magnetization =
0
81 :
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H
wannier_magnetization =
0
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type =
H
wannier_magnetization =
4
85 :
type =
H
wannier_magnetization =
1
71 :
type =
Zn
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0
61 :
type =
Fe
wannier_magnetization =
5
73 :
type =
Fe
wannier_magnetization =
4
13 :
type =
Fe
wannier_magnetization =
5
23 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
51 :
type =
Fe
wannier_magnetization =
5
43 :
type =
Fe
wannier_magnetization =
5
21 :
type =
Fe
wannier_magnetization =
5
41 :
type =
Fe
wannier_magnetization =
5
31 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
63 :
type =
Fe
wannier_magnetization =
5
53 :
type =
Fe
wannier_magnetization =
5
33 :
type =
Fe
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5
11 :
type =
Fe
wannier_magnetization =
5
58 :
type =
O
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
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59 :
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O
wannier_magnetization =
0
70 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
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65 :
type =
O
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6 :
type =
O
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type =
O
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O
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39 :
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O
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66 :
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O
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57 :
type =
O
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0
17 :
type =
O
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56 :
type =
O
wannier_magnetization =
0
45 :
type =
O
wannier_magnetization =
0
77 :
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O
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35 :
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O
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0
68 :
type =
O
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O
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0
27 :
type =
O
wannier_magnetization =
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76 :
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O
wannier_magnetization =
0
5 :
type =
O
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0
46 :
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O
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0
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O
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0
36 :
type =
O
wannier_magnetization =
0
47 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
48 :
type =
O
wannier_magnetization =
0
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O
wannier_magnetization =
0
25 :
type =
O
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O
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type =
O
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0
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type =
O
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O
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0
20 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
67 :
type =
O
wannier_magnetization =
0
10 :
type =
O
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0
26 :
type =
O
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0
29 :
type =
O
wannier_magnetization =
0
50 :
type =
O
wannier_magnetization =
0
49 :
type =
O
wannier_magnetization =
0
37 :
type =
O
wannier_magnetization =
0
69 :
type =
O
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0
79 :
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O
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0
80 :
type =
O
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0
78 :
type =
O
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0
42 :
type =
H
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0
83 :
type =
H
wannier_magnetization =
0
12 :
type =
H
wannier_magnetization =
0
14 :
type =
Fe
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-5
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Fe
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Fe
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-5
64 :
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Fe
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Fe
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Fe
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Fe
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Fe
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52 :
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Fe
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Fe
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-5
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Fe
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81 :
type =
H
wannier_magnetization =
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Fe :
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Fe :
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Fe :
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Fe :
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5 :
O :
0.01689000000000007
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O :
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O :
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O :
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O :
0.04480100000000009
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O :
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Fe :
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H :
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Fe :
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14 :
Fe :
-4.191567999999999
15 :
O :
0.014383000000000035
16 :
O :
0.009658000000000388
17 :
O :
0.04769599999999974
18 :
O :
-0.026483999999999952
19 :
O :
-0.011854999999999727
20 :
O :
-0.01908299999999974
21 :
Fe :
4.078537000000001
22 :
Fe :
-3.993265
23 :
Fe :
4.120278
24 :
Fe :
-3.9614059999999998
25 :
O :
-0.004891999999999896
26 :
O :
-0.01645199999999969
27 :
O :
0.02244500000000027
28 :
O :
-0.03383099999999972
29 :
O :
-0.00378999999999996
30 :
O :
-0.003982000000000152
31 :
Fe :
4.128804
32 :
Fe :
-4.122274000000001
33 :
Fe :
4.0523
34 :
Fe :
-4.066815
35 :
O :
0.01670600000000011
36 :
O :
0.0031729999999998704
37 :
O :
-0.027525000000000244
38 :
O :
-0.012042000000000108
39 :
O :
0.0879439999999998
40 :
O :
0.2041369999999998
41 :
Fe :
4.105479
42 :
H :
0.0
43 :
Fe :
4.136395
44 :
Fe :
-4.066842
45 :
O :
0.00403700000000029
46 :
O :
0.026813999999999893
47 :
O :
0.012194000000000038
48 :
O :
-0.012629000000000001
49 :
O :
-0.02160900000000021
50 :
O :
-0.03880900000000009
51 :
Fe :
4.093501
52 :
Fe :
-4.084953
53 :
Fe :
4.0220839999999995
54 :
Fe :
-4.105519
55 :
O :
-0.018616000000000188
56 :
O :
0.002554999999999641
57 :
O :
0.00915300000000041
58 :
O :
-0.0002420000000000755
59 :
O :
0.03956800000000005
60 :
O :
0.046586000000000016
61 :
Fe :
4.096905
62 :
Fe :
-4.134513
63 :
Fe :
4.098769
64 :
Fe :
-4.130276
65 :
O :
0.08799500000000027
66 :
O :
0.009331999999999674
67 :
O :
-0.024183999999999983
68 :
O :
0.0420259999999999
69 :
O :
-0.03666400000000003
70 :
O :
0.07459399999999983
71 :
Zn :
-0.024183999999999983
72 :
Fe :
-4.088328000000001
73 :
Fe :
3.4236009999999997
74 :
Fe :
-3.2438290000000003
75 :
O :
0.049112000000000045
76 :
O :
0.003017999999999965
77 :
O :
0.004226999999999759
78 :
O :
-0.0986769999999999
79 :
O :
-0.08230000000000004
80 :
O :
-0.08944799999999997
81 :
H :
0.0
82 :
H :
0.0
83 :
H :
0.0
84 :
H :
0.0
85 :
H :
0.0
-1653.0980933
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-16 18:29:14
H21ACvFe191NoO144XYZZn3
132
NULL
Cr2O4
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
2
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
-2
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
2
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
1 :
type =
O
wannier_magnetization =
0
4 :
type =
Cr
wannier_magnetization =
2
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
2 :
type =
Cr
wannier_magnetization =
-2
1 :
O :
0.004483000000000015
2 :
Cr :
-2.591367
3 :
O :
0.494437
4 :
Cr :
2.581049
5 :
O :
-0.0026839999999999087
6 :
O :
-0.485916
-88.22140814
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-16 09:33:28
ACr6CvNoO119To3XYZ
131
NULL
Cr2O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
5
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Cr
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Cr
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
1 :
type =
Cr
wannier_magnetization =
0
1 :
Cr :
-0.0040800000000000836
2 :
O :
3.7000000000286803e-05
3 :
O :
0.0005079999999999529
4 :
O :
0.0015399999999998748
5 :
Cr :
-0.0006340000000000234
6 :
O :
0.002218999999999749
7 :
O :
0.00040900000000032577
-104.15904795
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-16 07:33:04
ACr113CvNoO15To3XYZ
130
NULL
Fe5O8
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
4
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
7,
8,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-4
5 :
type =
O
wannier_magnetization =
-1
6 :
type =
O
wannier_magnetization =
0
7 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
4
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
8 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
5
10 :
type =
Fe
wannier_magnetization =
4
12 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
-1
3 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
-4.0697399999999995
2 :
O :
-0.05228300000000008
3 :
O :
-0.362962
4 :
Fe :
-3.450108
5 :
O :
0.11869299999999994
6 :
O :
-0.036375000000000046
7 :
Fe :
4.122397
8 :
Fe :
4.10386
9 :
O :
-0.016211999999999893
10 :
Fe :
3.1775520000000004
11 :
O :
0.12692499999999995
12 :
O :
0.3084100000000003
13 :
O :
0.029834999999999834
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0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-14 02:33:08
ACvFe122NoO24To3XYZ
129
NULL
Fe5O7
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
4,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3,
8,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
Fe
wannier_magnetization =
-5
12 :
type =
Fe
wannier_magnetization =
4
12 :
type =
Fe
wannier_magnetization =
4
8 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
1 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
wannier_magnetization =
-5
1 :
O :
0.20333500000000004
2 :
O :
0.01096499999999967
3 :
Fe :
3.949724
4 :
Fe :
-4.109495
5 :
O :
-0.1173519999999999
6 :
O :
0.055755
7 :
O :
0.08477899999999972
8 :
Fe :
4.082968999999999
9 :
O :
0.086287
10 :
O :
-0.06842900000000007
11 :
Fe :
-4.112745
12 :
Fe :
3.9341940000000006
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0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 21:33:22
ACvFe15NoO128To3XYZ
128
NULL
Fe6O6
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
5,
6,
8,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
6
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-3
6 :
type =
Fe
wannier_magnetization =
4
7 :
type =
O
wannier_magnetization =
0
8 :
type =
Fe
wannier_magnetization =
-4
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
Fe
wannier_magnetization =
4
12 :
type =
O
wannier_magnetization =
-1
1 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
4
6 :
type =
Fe
wannier_magnetization =
4
12 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-4
8 :
type =
Fe
wannier_magnetization =
-3
1 :
Fe :
3.8686059999999998
2 :
Fe :
3.867397
3 :
O :
0.11441699999999999
4 :
O :
0.03399999999999981
5 :
Fe :
-3.060961
6 :
Fe :
3.896268
7 :
O :
0.10529299999999964
8 :
Fe :
-3.0675390000000005
9 :
O :
0.034564999999999735
10 :
O :
0.15474699999999997
11 :
Fe :
3.889838
12 :
O :
0.1633309999999999
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0
11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 19:32:59
ACvFe125NoO18To3XYZ
127
NULL
Fe5O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
2,
4,
8
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-4
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
-4
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
Fe
wannier_magnetization =
4
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
3
10 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-4
4 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
3.5846720000000003
2 :
Fe :
-3.6562839999999994
3 :
Fe :
3.8115450000000006
4 :
Fe :
-3.746646
5 :
O :
0.026405000000000012
6 :
O :
0.026188000000000322
7 :
O :
0.011997000000000035
8 :
Fe :
3.79387
9 :
O :
-0.05913199999999996
10 :
O :
0.20736
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0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 15:33:04
ACvFe122NoO15To3XYZ
126
NULL
Fe4O7
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
2,
9
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
4
11 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
wannier_magnetization =
-3
1 :
Fe :
3.2089060000000007
2 :
Fe :
-2.4047
3 :
O :
-0.07588799999999996
4 :
O :
0.0905149999999999
5 :
O :
-0.019141999999999992
6 :
O :
0.02492200000000011
7 :
O :
-0.17894900000000025
8 :
O :
0.011645999999999823
9 :
Fe :
-3.929303
10 :
Fe :
3.2394060000000002
11 :
O :
0.032577999999999996
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 14:32:58
ACvFe119NoO21To3XYZ
125
NULL
Cr2O3
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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5
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},
{
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1
],
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1 :
type =
Cr
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3
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type =
O
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0
3 :
type =
O
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0
4 :
type =
O
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0
5 :
type =
Cr
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-3
4 :
type =
O
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0
3 :
type =
O
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0
2 :
type =
O
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0
1 :
type =
Cr
wannier_magnetization =
3
5 :
type =
Cr
wannier_magnetization =
-3
1 :
Cr :
3.644303
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O :
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O :
0.2000989999999998
4 :
O :
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5 :
Cr :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 13:32:58
ACr113CvNoO9To3XYZ
124
NULL
Cr1O1
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1
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1 :
type =
Cr
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2
2 :
type =
O
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0
1 :
type =
Cr
wannier_magnetization =
2
2 :
type =
O
wannier_magnetization =
0
1 :
Cr :
2.59265
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O :
-0.5926589999999998
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3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 10:32:57
ACr110CvNoO3To3XYZ
123
NULL
Cr1O2
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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2
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}
]
1 :
type =
O
wannier_magnetization =
-3
2 :
type =
Cr
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
1
2 :
type =
Cr
wannier_magnetization =
3
3 :
type =
O
wannier_magnetization =
0
1 :
type =
O
wannier_magnetization =
-1
1 :
O :
-0.6628069999999999
2 :
Cr :
3.324854
3 :
O :
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0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 09:33:04
ACr3CvNoO113To3XYZ
122
NULL
Fe1O2
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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2
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}
]
1 :
type =
O
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1
2 :
type =
Fe
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3
3 :
type =
O
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0
3 :
type =
O
wannier_magnetization =
1
1 :
type =
O
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
4
1 :
O :
0.37097999999999987
2 :
Fe :
3.274751
3 :
O :
0.35425400000000007
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0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-13 04:33:13
ACvFe3NoO113To3XYZ
121
NULL
Fe6O9
pbe
theory{pspw}
{"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]}
[
{
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1,
4,
10
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},
{
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2,
3,
11
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}
]
1 :
type =
Fe
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-5
2 :
type =
Fe
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5
3 :
type =
Fe
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5
4 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
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-5
11 :
type =
Fe
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5
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
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0
14 :
type =
O
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0
15 :
type =
O
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0
2 :
type =
Fe
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5
3 :
type =
Fe
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5
11 :
type =
Fe
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5
7 :
type =
O
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0
8 :
type =
O
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0
13 :
type =
O
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0
14 :
type =
O
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0
15 :
type =
O
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0
6 :
type =
O
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0
5 :
type =
O
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0
9 :
type =
O
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0
12 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-4.152538
2 :
Fe :
4.192667
3 :
Fe :
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4 :
Fe :
-4.164867
5 :
O :
-0.08811499999999972
6 :
O :
-0.1086339999999999
7 :
O :
0.30580300000000005
8 :
O :
0.35387400000000024
9 :
O :
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10 :
Fe :
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11 :
Fe :
4.088974
12 :
O :
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13 :
O :
0.10036700000000032
14 :
O :
0.08842799999999995
15 :
O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-12 19:29:16
ACvFe122NoO27ToXYZ
120
NULL
Fe30O47Zn2
pbe
theory{pspw}
{"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[
{
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4,
12,
14,
22,
24,
32,
34,
42,
44,
51,
53,
61,
63,
71,
73
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"direction": "up",
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},
{
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3,
11,
13,
21,
23,
31,
33,
41,
43,
50,
52,
60,
62,
70,
72
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}
]
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Zn
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-1
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Zn
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Fe
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-4
5 :
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O
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-2
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O
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O
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5
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O
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5
9 :
type =
O
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7
10 :
type =
O
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4
11 :
type =
Fe
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3
12 :
type =
Fe
wannier_magnetization =
-7
13 :
type =
Fe
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4
14 :
type =
Fe
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1
15 :
type =
O
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0
17 :
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O
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0
18 :
type =
O
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O
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-2
20 :
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O
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0
21 :
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Fe
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4
22 :
type =
Fe
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1
23 :
type =
Fe
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1
24 :
type =
Fe
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-1
26 :
type =
O
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3
28 :
type =
O
wannier_magnetization =
-2
29 :
type =
O
wannier_magnetization =
-3
30 :
type =
O
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1
31 :
type =
Fe
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-1
33 :
type =
Fe
wannier_magnetization =
8
34 :
type =
Fe
wannier_magnetization =
-3
35 :
type =
O
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2
36 :
type =
O
wannier_magnetization =
-1
37 :
type =
O
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1
39 :
type =
O
wannier_magnetization =
0
40 :
type =
O
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0
41 :
type =
Fe
wannier_magnetization =
2
42 :
type =
Fe
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-4
43 :
type =
Fe
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4
44 :
type =
Fe
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-1
45 :
type =
O
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1
46 :
type =
O
wannier_magnetization =
-1
47 :
type =
O
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0
48 :
type =
O
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1
49 :
type =
O
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-3
50 :
type =
Fe
wannier_magnetization =
0
52 :
type =
Fe
wannier_magnetization =
5
53 :
type =
Fe
wannier_magnetization =
-7
54 :
type =
O
wannier_magnetization =
-3
55 :
type =
O
wannier_magnetization =
-3
56 :
type =
O
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0
57 :
type =
O
wannier_magnetization =
2
58 :
type =
O
wannier_magnetization =
0
60 :
type =
Fe
wannier_magnetization =
1
62 :
type =
Fe
wannier_magnetization =
3
63 :
type =
Fe
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-4
64 :
type =
O
wannier_magnetization =
-1
65 :
type =
O
wannier_magnetization =
-4
66 :
type =
O
wannier_magnetization =
-2
67 :
type =
O
wannier_magnetization =
0
69 :
type =
O
wannier_magnetization =
4
71 :
type =
Fe
wannier_magnetization =
3
72 :
type =
Fe
wannier_magnetization =
5
73 :
type =
Fe
wannier_magnetization =
-3
74 :
type =
O
wannier_magnetization =
2
75 :
type =
O
wannier_magnetization =
2
76 :
type =
O
wannier_magnetization =
3
77 :
type =
O
wannier_magnetization =
-7
78 :
type =
O
wannier_magnetization =
-3
79 :
type =
O
wannier_magnetization =
-6
2 :
type =
Zn
wannier_magnetization =
0
1 :
type =
Zn
wannier_magnetization =
0
11 :
type =
Fe
wannier_magnetization =
5
43 :
type =
Fe
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5
21 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
13 :
type =
Fe
wannier_magnetization =
5
62 :
type =
Fe
wannier_magnetization =
5
41 :
type =
Fe
wannier_magnetization =
5
33 :
type =
Fe
wannier_magnetization =
5
52 :
type =
Fe
wannier_magnetization =
5
23 :
type =
Fe
wannier_magnetization =
5
50 :
type =
Fe
wannier_magnetization =
5
72 :
type =
Fe
wannier_magnetization =
5
60 :
type =
Fe
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5
70 :
type =
Fe
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5
31 :
type =
Fe
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5
9 :
type =
O
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0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
77 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
75 :
type =
O
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0
16 :
type =
O
wannier_magnetization =
0
64 :
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O
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0
15 :
type =
O
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0
55 :
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O
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0
18 :
type =
O
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0
17 :
type =
O
wannier_magnetization =
0
48 :
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O
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0
46 :
type =
O
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0
37 :
type =
O
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0
28 :
type =
O
wannier_magnetization =
0
36 :
type =
O
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0
26 :
type =
O
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0
78 :
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O
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0
20 :
type =
O
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0
49 :
type =
O
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0
59 :
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O
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0
5 :
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O
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0
67 :
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O
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0
29 :
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O
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0
40 :
type =
O
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0
68 :
type =
O
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0
7 :
type =
O
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0
6 :
type =
O
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0
38 :
type =
O
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0
69 :
type =
O
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0
35 :
type =
O
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0
58 :
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O
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0
74 :
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O
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0
66 :
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O
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0
76 :
type =
O
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0
27 :
type =
O
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0
56 :
type =
O
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0
54 :
type =
O
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0
39 :
type =
O
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0
79 :
type =
O
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0
65 :
type =
O
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0
57 :
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O
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0
45 :
type =
O
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0
30 :
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O
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0
47 :
type =
O
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0
19 :
type =
O
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0
42 :
type =
Fe
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-5
63 :
type =
Fe
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-5
22 :
type =
Fe
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-5
44 :
type =
Fe
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-5
34 :
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Fe
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-5
4 :
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Fe
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-5
14 :
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Fe
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-5
53 :
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Fe
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-5
73 :
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Fe
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12 :
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Fe
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-5
24 :
type =
Fe
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-5
51 :
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Fe
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-5
71 :
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Fe
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-5
32 :
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Fe
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-5
61 :
type =
Fe
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-5
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Zn :
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Zn :
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Fe :
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Fe :
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O :
0.01577900000000021
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O :
0.003814999999999902
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O :
0.0023119999999998697
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O :
0.08896900000000008
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O :
0.10469099999999987
10 :
O :
0.05015599999999987
11 :
Fe :
4.069254000000001
12 :
Fe :
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13 :
Fe :
4.081893000000001
14 :
Fe :
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15 :
O :
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O :
0.020825000000000315
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O :
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O :
0.00627600000000017
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O :
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20 :
O :
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21 :
Fe :
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22 :
Fe :
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23 :
Fe :
4.080463
24 :
Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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32 :
Fe :
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Fe :
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34 :
Fe :
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35 :
O :
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O :
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37 :
O :
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O :
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O :
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O :
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Fe :
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42 :
Fe :
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43 :
Fe :
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44 :
Fe :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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52 :
Fe :
4.033069
53 :
Fe :
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54 :
O :
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O :
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O :
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O :
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O :
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O :
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60 :
Fe :
4.0342340000000005
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Fe :
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Fe :
3.989769
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Fe :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
-4.056067
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O :
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O :
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O :
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O :
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O :
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O :
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-1730.01090002
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-12 05:29:32
ACvFe90NoO141ToXYZZn110
119
NULL
Fe30H4O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[
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74
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{
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72
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}
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Fe
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Fe
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Fe
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O
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O
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O
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H
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type =
H
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O
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O
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0
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O
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O
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O
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O
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O
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O
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O
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1
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O
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0
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O
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0
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type =
O
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0
19 :
type =
O
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1
79 :
type =
O
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0
45 :
type =
O
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0
81 :
type =
H
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1
82 :
type =
H
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1
74 :
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Fe
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Fe
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-5
34 :
type =
Fe
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-5
62 :
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Fe
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-5
11 :
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Fe
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53 :
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Fe
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4 :
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Fe
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-5
33 :
type =
Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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type =
Fe
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-5
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type =
Fe
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type =
H
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-1
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type =
H
wannier_magnetization =
-1
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Fe :
3.7840170000000004
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Fe :
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Fe :
4.209427
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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H :
0.0
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Fe :
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Fe :
4.232736
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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Zn :
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Fe :
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Fe :
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O :
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H :
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-1679.19439432
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-12 05:29:20
H12ACvFe197NoO144To3XYZZn3
118
NULL
Fe30O47Zn2
pbe
theory{pspw}
{"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[
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12,
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22,
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32,
34,
42,
44,
51,
53,
61,
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71,
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],
"direction": "up",
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},
{
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3,
11,
13,
21,
23,
31,
33,
41,
43,
50,
52,
60,
62,
70,
72
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
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O
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-12 05:29:08
ACvFe90NoO141ToXYZZn110
117
1200008
Ca8Fe8O20
pbe
theory{pspw}
{"a": 5.580171465, "b": 14.499978977, "c": 5.339925107, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.580171465, 0.0, 0.0], [0.0, 14.499978977, 0.0], [0.0, 0.0, 5.339925107]]}
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-11 20:29:05
ACa24CvFe103NoO60To3XYZ
116
NULL
Fe107H1O162Zn1
pbe
theory{pspw}
{"a": 15.267814804, "b": 15.267814804, "c": 13.930584525, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[13.222016522, -7.633907402, 0.0], [0.0, 15.267814804, 0.0], [0.0, 0.0, 13.930584525]]}
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NULL
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-11 04:29:02
H2AFe218O324To3Zn2
115
NULL
Fe29H7O48Zn1
pbe
theory{pspw}
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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Fe
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Fe
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Fe
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Fe :
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Fe :
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O :
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Fe :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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H :
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H :
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H :
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-1653.27282352
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 08:29:21
H21ACvFe194NoO144To3XYZZn3
114
NULL
Fe29H7O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[
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"direction": "up",
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},
{
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"direction": "down",
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}
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6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 08:29:08
H21ACvFe194NoO144To3XYZZn3
113
NULL
Fe31H1O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
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-1705.77783377
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 07:29:45
H3ACvFe200NoO144To3XYZZn3
112
NULL
Fe31H1O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
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O
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O
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O
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O
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Zn
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Fe
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type =
Fe
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5
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Fe
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Fe
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Fe
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O
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O
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O
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type =
O
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type =
O
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0
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type =
O
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0
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type =
O
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0
47 :
type =
O
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0
39 :
type =
O
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0
46 :
type =
O
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0
66 :
type =
O
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0
27 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
20 :
type =
O
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0
45 :
type =
O
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0
36 :
type =
O
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0
10 :
type =
O
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0
75 :
type =
O
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0
69 :
type =
O
wannier_magnetization =
0
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type =
O
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0
65 :
type =
O
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0
55 :
type =
O
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0
40 :
type =
O
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0
37 :
type =
O
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0
58 :
type =
O
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0
59 :
type =
O
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0
35 :
type =
O
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0
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type =
O
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0
38 :
type =
O
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type =
O
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O
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O
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type =
O
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0
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type =
Fe
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type =
Fe
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type =
Fe
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44 :
type =
Fe
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type =
Fe
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type =
Fe
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type =
Fe
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type =
Fe
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Fe
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type =
Fe
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type =
Fe
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54 :
type =
Fe
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34 :
type =
Fe
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-5
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type =
Fe
wannier_magnetization =
-5
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Zn :
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H :
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-1705.77783377
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 07:29:33
H3ACvFe200NoO144To3XYZZn3
111
NULL
Fe31H1O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[
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],
"direction": "up",
"orbital": "d",
"penalty": -1.0
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{
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],
"direction": "down",
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}
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O
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O
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O
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O
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Fe :
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Fe :
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Fe :
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O :
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Fe :
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O :
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O :
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6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 07:29:20
H3ACvFe200NoO144To3XYZZn3
110
NULL
Fe31H1O48Zn1
pbe
theory{pspw}
{"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[
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O
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O
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Fe
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Fe :
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0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 07:29:08
H3ACvFe200NoO144To3XYZZn3
109
NULL
Al2Fe30O48
pbe
theory{pspw}
{"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[
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-1612.6783722
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 03:29:08
AAl6CvFe191NoO144To3XYZ
108
NULL
Fe32O48
pbe
theory{pspw}
{"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[
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"direction": "up",
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{
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O :
-0.0650949999999999
46 :
O :
-0.06650900000000037
47 :
O :
-0.06575799999999976
48 :
O :
0.06844099999999997
49 :
O :
0.06679299999999966
50 :
O :
0.07025299999999968
51 :
Fe :
4.126421000000001
52 :
Fe :
4.132063
53 :
Fe :
-4.130629
54 :
Fe :
-4.137112999999999
55 :
O :
-0.0667930000000001
56 :
O :
-0.07025300000000012
57 :
O :
-0.06833100000000014
58 :
O :
0.06650899999999993
59 :
O :
0.0657589999999999
60 :
O :
0.0650949999999999
61 :
Fe :
4.126422
62 :
Fe :
4.132063
63 :
Fe :
-4.130522
64 :
Fe :
-4.137112
65 :
O :
-0.07025399999999982
66 :
O :
-0.06833100000000014
67 :
O :
-0.06679299999999966
68 :
O :
0.0657589999999999
69 :
O :
0.06509300000000007
70 :
O :
0.06650899999999993
71 :
Fe :
4.12338
72 :
Fe :
4.130138
73 :
Fe :
-4.1338159999999995
74 :
Fe :
-4.143032
75 :
O :
-0.06924799999999998
76 :
O :
-0.06924699999999984
77 :
O :
-0.06924699999999984
78 :
O :
0.06284499999999982
79 :
O :
0.06284299999999998
80 :
O :
0.06284299999999998
-1664.04335141
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-10 01:29:08
ACvFe151NoO144To3XYZ
107
NULL
Fe4O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
5,
6
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
9
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
-4
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
Fe
wannier_magnetization =
6
9 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
4
8 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
1 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-4
5 :
type =
Fe
wannier_magnetization =
-5
1 :
O :
-0.024862999999999857
2 :
Fe :
3.677995
3 :
O :
0.05530799999999969
4 :
O :
-0.02320000000000011
5 :
Fe :
-3.8546130000000005
6 :
Fe :
-3.862891
7 :
O :
-0.02064699999999986
8 :
O :
0.057792000000000066
9 :
Fe :
3.9951119999999998
-191.81863445
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-09 03:33:16
ACvFe12NoO122To3XYZ
106
NULL
Fe3O5
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
6
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4
],
"direction": "down",
"orbital": "d",
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}
]
1 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
O
wannier_magnetization =
-1
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
1
6 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
O
wannier_magnetization =
-1
3 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-3.8176530000000004
2 :
O :
0.19983800000000018
3 :
O :
0.1971210000000001
4 :
Fe :
2.9822
5 :
O :
0.22796299999999992
6 :
Fe :
4.094013
7 :
O :
0.12271399999999977
8 :
O :
-0.006213999999999942
-163.73271005
0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 23:33:00
ACvFe113NoO15ToXYZ
105
NULL
Fe3O3
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
4
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-4
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
-3.6780859999999995
2 :
Fe :
3.711774
3 :
O :
0.06234699999999993
4 :
Fe :
3.7204499999999996
5 :
O :
0.13140099999999988
6 :
O :
0.05209999999999981
-131.85961732
0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 20:33:11
ACvFe116NoO9To3XYZ
104
1000184
F18Fe3Li3Mn3
pbe
theory{pspw}
{"a": 8.68379457, "b": 8.68379457, "c": 4.656757600000001, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[7.520663524, -4.341897285, 0.0], [0.0, 8.68379457, 0.0], [0.0, 0.0, 4.656757600000001]]}
[
{
"atoms": [
4,
5,
6
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
7,
8,
9
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
4 :
type =
Mn
wannier_magnetization =
-5
5 :
type =
Mn
wannier_magnetization =
-5
6 :
type =
Mn
wannier_magnetization =
-5
7 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
5
10 :
type =
F
wannier_magnetization =
0
11 :
type =
F
wannier_magnetization =
0
12 :
type =
F
wannier_magnetization =
0
13 :
type =
F
wannier_magnetization =
0
14 :
type =
F
wannier_magnetization =
0
15 :
type =
F
wannier_magnetization =
0
16 :
type =
F
wannier_magnetization =
0
17 :
type =
F
wannier_magnetization =
0
18 :
type =
F
wannier_magnetization =
0
19 :
type =
F
wannier_magnetization =
0
20 :
type =
F
wannier_magnetization =
0
21 :
type =
F
wannier_magnetization =
0
22 :
type =
F
wannier_magnetization =
0
23 :
type =
F
wannier_magnetization =
0
24 :
type =
F
wannier_magnetization =
0
25 :
type =
F
wannier_magnetization =
0
26 :
type =
F
wannier_magnetization =
0
27 :
type =
F
wannier_magnetization =
0
27 :
type =
F
wannier_magnetization =
0
26 :
type =
F
wannier_magnetization =
0
23 :
type =
F
wannier_magnetization =
0
24 :
type =
F
wannier_magnetization =
0
25 :
type =
F
wannier_magnetization =
0
22 :
type =
F
wannier_magnetization =
0
18 :
type =
F
wannier_magnetization =
0
21 :
type =
F
wannier_magnetization =
0
17 :
type =
F
wannier_magnetization =
0
20 :
type =
F
wannier_magnetization =
0
19 :
type =
F
wannier_magnetization =
0
16 :
type =
F
wannier_magnetization =
0
10 :
type =
F
wannier_magnetization =
0
13 :
type =
F
wannier_magnetization =
0
12 :
type =
F
wannier_magnetization =
0
15 :
type =
F
wannier_magnetization =
0
11 :
type =
F
wannier_magnetization =
0
14 :
type =
F
wannier_magnetization =
0
7 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Mn
wannier_magnetization =
-5
5 :
type =
Mn
wannier_magnetization =
-5
6 :
type =
Mn
wannier_magnetization =
-5
1 :
Li :
0.0
2 :
Li :
0.0
3 :
Li :
0.0
4 :
Mn :
-4.839757
5 :
Mn :
-4.839944
6 :
Mn :
-4.838794
7 :
Fe :
4.435728
8 :
Fe :
4.43573
9 :
Fe :
4.43407
10 :
F :
0.06295899999999977
11 :
F :
0.06312300000000004
12 :
F :
0.06249899999999986
13 :
F :
0.0635049999999997
14 :
F :
0.06315500000000007
15 :
F :
0.0625
16 :
F :
0.07121699999999986
17 :
F :
0.06922799999999985
18 :
F :
0.07068199999999969
19 :
F :
0.07120999999999977
20 :
F :
0.06922700000000015
21 :
F :
0.07071499999999986
22 :
F :
0.0666859999999998
23 :
F :
0.07056500000000021
24 :
F :
0.068743
25 :
F :
0.06687300000000018
26 :
F :
0.07056400000000007
27 :
F :
0.069515
-573.40414093
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 19:29:05
ACvF54Fe9Li92Mn9NoTo3XYZ
103
NULL
Fe3O4
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
3
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-4.10313
2 :
Fe :
3.9844109999999997
3 :
Fe :
3.9787049999999997
4 :
O :
-0.08624200000000037
5 :
O :
-0.08603399999999972
6 :
O :
0.015103999999999562
7 :
O :
0.29716900000000024
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0
5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 18:33:20
ACvFe116NoO12To3XYZ
102
NULL
Fe2O3
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-4
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
-3.2535410000000002
2 :
Fe :
3.4194560000000003
3 :
O :
-0.16795399999999994
4 :
O :
0.0027930000000000454
5 :
O :
-0.0007530000000000037
-103.79801448
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 12:33:27
ACvFe113NoO9To3XYZ
101
NULL
Fe2O2
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
"atoms": [
1,
2
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
1 :
Fe :
4.57827
2 :
Fe :
4.58132
3 :
O :
0.42072900000000013
4 :
O :
0.41964400000000035
-87.80761542
0
11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 10:33:37
ACvFe113NoO6To3XYZ
100
1011030
Cr16Ni8O32
pbe
theory{pspw}
{"a": 8.299082891, "b": 8.299082891, "c": 8.299082891, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[8.299082891, 0.0, 0.0], [0.0, 8.299082891, 0.0], [0.0, 0.0, 8.299082891]]}
[
{
"atoms": [
1,
3,
4,
5,
6,
7,
8,
9,
13,
16,
18,
19,
21
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
2,
10,
11,
12,
14,
15,
17,
20,
22,
23,
24
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Ni
wannier_magnetization =
-2
2 :
type =
Ni
wannier_magnetization =
2
3 :
type =
Ni
wannier_magnetization =
-2
4 :
type =
Ni
wannier_magnetization =
-2
5 :
type =
Ni
wannier_magnetization =
-2
6 :
type =
Ni
wannier_magnetization =
-2
7 :
type =
Ni
wannier_magnetization =
-2
8 :
type =
Ni
wannier_magnetization =
-2
9 :
type =
Cr
wannier_magnetization =
-3
10 :
type =
Cr
wannier_magnetization =
3
11 :
type =
Cr
wannier_magnetization =
3
12 :
type =
Cr
wannier_magnetization =
3
13 :
type =
Cr
wannier_magnetization =
-3
14 :
type =
Cr
wannier_magnetization =
3
15 :
type =
Cr
wannier_magnetization =
3
16 :
type =
Cr
wannier_magnetization =
-3
17 :
type =
Cr
wannier_magnetization =
3
18 :
type =
Cr
wannier_magnetization =
-3
19 :
type =
Cr
wannier_magnetization =
-3
20 :
type =
Cr
wannier_magnetization =
3
21 :
type =
Cr
wannier_magnetization =
-3
22 :
type =
Cr
wannier_magnetization =
3
23 :
type =
Cr
wannier_magnetization =
3
24 :
type =
Cr
wannier_magnetization =
3
25 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
31 :
type =
O
wannier_magnetization =
0
32 :
type =
O
wannier_magnetization =
0
33 :
type =
O
wannier_magnetization =
0
34 :
type =
O
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0
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Cr
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Cr
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pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 05:29:07
ACr48CvNi131NoO96To3XYZ
99
NULL
Cu16Rb4S12
pbe
theory{pspw}
{"a": 7.856161742, "b": 7.856161742, "c": 9.42993414, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.856161742, 0.0, 0.0], [0.0, 7.856161742, 0.0], [0.0, 0.0, 9.42993414]]}
[
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24
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{
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32
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-08 02:29:08
ACu48CvNoRb12S143To3XYZ
98
NULL
Al3Fe9O18
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
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},
{
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Al :
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Fe :
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Al :
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6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-07 09:29:04
AAl9CvFe134NoO54To3XYZ
97
NULL
Fe16S16
pbe
theory{pspw}
{"a": 7.347093468000001, "b": 7.347093468000001, "c": 10.065475717, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.347093468000001, 0.0, 0.0], [0.0, 7.347093468000001, 0.0], [0.0, 0.0, 10.065475717]]}
[
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9,
10,
21,
22,
25,
26
],
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},
{
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13,
14,
17,
18,
29,
30
],
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}
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0
13 :
type =
Fe
wannier_magnetization =
4
14 :
type =
Fe
wannier_magnetization =
4
15 :
type =
S
wannier_magnetization =
0
16 :
type =
S
wannier_magnetization =
0
17 :
type =
Fe
wannier_magnetization =
4
18 :
type =
Fe
wannier_magnetization =
4
19 :
type =
S
wannier_magnetization =
0
20 :
type =
S
wannier_magnetization =
0
21 :
type =
Fe
wannier_magnetization =
-4
22 :
type =
Fe
wannier_magnetization =
-4
23 :
type =
S
wannier_magnetization =
0
24 :
type =
S
wannier_magnetization =
0
25 :
type =
Fe
wannier_magnetization =
-4
26 :
type =
Fe
wannier_magnetization =
-4
27 :
type =
S
wannier_magnetization =
0
28 :
type =
S
wannier_magnetization =
0
29 :
type =
Fe
wannier_magnetization =
4
30 :
type =
Fe
wannier_magnetization =
4
31 :
type =
S
wannier_magnetization =
0
32 :
type =
S
wannier_magnetization =
0
30 :
type =
Fe
wannier_magnetization =
2
17 :
type =
Fe
wannier_magnetization =
1
29 :
type =
Fe
wannier_magnetization =
1
18 :
type =
Fe
wannier_magnetization =
1
14 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
2 :
type =
Fe
wannier_magnetization =
2
13 :
type =
Fe
wannier_magnetization =
1
9 :
type =
Fe
wannier_magnetization =
-2
6 :
type =
Fe
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
-2
21 :
type =
Fe
wannier_magnetization =
-2
25 :
type =
Fe
wannier_magnetization =
-1
5 :
type =
Fe
wannier_magnetization =
-1
22 :
type =
Fe
wannier_magnetization =
-2
26 :
type =
Fe
wannier_magnetization =
-1
15 :
type =
S
wannier_magnetization =
0
20 :
type =
S
wannier_magnetization =
1
19 :
type =
S
wannier_magnetization =
0
11 :
type =
S
wannier_magnetization =
0
16 :
type =
S
wannier_magnetization =
0
24 :
type =
S
wannier_magnetization =
0
28 :
type =
S
wannier_magnetization =
0
27 :
type =
S
wannier_magnetization =
1
23 :
type =
S
wannier_magnetization =
0
12 :
type =
S
wannier_magnetization =
0
8 :
type =
S
wannier_magnetization =
1
3 :
type =
S
wannier_magnetization =
-1
4 :
type =
S
wannier_magnetization =
-1
32 :
type =
S
wannier_magnetization =
-1
31 :
type =
S
wannier_magnetization =
0
7 :
type =
S
wannier_magnetization =
0
1 :
Fe :
2.1142290000000004
2 :
Fe :
2.1142260000000004
3 :
S :
0.0005159999999997389
4 :
S :
0.0005159999999997389
5 :
Fe :
-2.115603
6 :
Fe :
-2.115587
7 :
S :
0.0005169999999998787
8 :
S :
0.0005340000000000344
9 :
Fe :
-2.1155969999999997
10 :
Fe :
-2.1155939999999998
11 :
S :
0.0004970000000001917
12 :
S :
0.0005129999999997636
13 :
Fe :
2.1142299999999996
14 :
Fe :
2.114239
15 :
S :
0.0004970000000001917
16 :
S :
0.0005350000000001742
17 :
Fe :
2.115279
18 :
Fe :
2.115278
19 :
S :
-0.00038999999999989043
20 :
S :
-0.0003690000000000637
21 :
Fe :
-2.114182
22 :
Fe :
-2.1141919999999996
23 :
S :
-0.00038899999999975066
24 :
S :
-0.00038900000000019475
25 :
Fe :
-2.1141919999999996
26 :
Fe :
-2.114181
27 :
S :
-0.0003699999999997594
28 :
S :
-0.0003690000000000637
29 :
Fe :
2.1152819999999997
30 :
Fe :
2.1152830000000002
31 :
S :
-0.00038800000000005497
32 :
S :
-0.00038899999999975066
-612.99540088
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-06 22:49:18
ACvFe77NoS48To3XYZ
96
NULL
Co2Fe2O5S1
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
{
"atoms": [
3,
4
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Co
wannier_magnetization =
-2
3 :
type =
Fe
wannier_magnetization =
-1
4 :
type =
Co
wannier_magnetization =
1
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
1
8 :
type =
O
wannier_magnetization =
0
9 :
type =
S
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
0
2 :
type =
Co
wannier_magnetization =
2
1 :
type =
Fe
wannier_magnetization =
4
4 :
type =
Co
wannier_magnetization =
-3
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
9 :
type =
S
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-4
1 :
Fe :
2.5964869999999998
2 :
Co :
2.04266
3 :
Fe :
-2.8700719999999995
4 :
Co :
-1.8819280000000003
5 :
O :
-0.015823000000000143
6 :
O :
-0.03281199999999984
7 :
O :
-0.03489399999999998
8 :
O :
0.0619320000000001
9 :
S :
0.08134100000000011
10 :
O :
0.05310799999999993
-216.10309479
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-06 20:53:18
ACo6CvFe113NoO15S3To3XYZ
95
NULL
Cr1Fe3H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
{
"atoms": [
2,
3
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
4
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
-1
3 :
type =
Cr
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
3
1 :
type =
Fe
wannier_magnetization =
1
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
-1
14 :
type =
O
wannier_magnetization =
1
9 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
1
7 :
type =
H
wannier_magnetization =
1
3 :
type =
Cr
wannier_magnetization =
-3
6 :
type =
H
wannier_magnetization =
-1
1 :
Fe :
1.6918650000000004
2 :
Fe :
-1.7023170000000003
3 :
Cr :
-3.096248
4 :
Fe :
2.9467450000000004
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.12591600000000014
10 :
O :
-0.02102000000000004
11 :
O :
0.05075300000000027
12 :
O :
-0.028444000000000358
13 :
O :
0.06684000000000001
14 :
O :
-0.09063099999999968
15 :
O :
0.012504999999999988
16 :
O :
0.04403999999999986
-226.47171642
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-06 20:53:09
H12ACr3CvFe116NoO24To3XYZ
94
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
{
"atoms": [
2,
3
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
4
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
2
4 :
type =
Fe
wannier_magnetization =
1
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
1
9 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
-2
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.941948
2 :
Fe :
-1.941948
3 :
Fe :
-1.941948
4 :
Fe :
1.941948
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.060795000000000154
10 :
O :
0.060795000000000154
11 :
O :
0.060795000000000154
12 :
O :
-0.060795000000000154
13 :
O :
0.03569700000000031
14 :
O :
-0.03569700000000031
15 :
O :
-0.03569700000000031
16 :
O :
0.03569700000000031
-242.20844986
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-06 20:26:45
H12ACvFe89NoO24To3XYZ
93
NULL
Fe55
lda
theory{pspw}
{"a": 0.529177, "b": 0.529177, "c": 0.529177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[0.529177, 0.0, 0.0], [0.0, 0.529177, 0.0], [0.0, 0.0, 0.529177]]}
[
{
"atoms": [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
}
]
{}
{}
{}
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-05 03:29:06
AFe110If
92
NULL
Co4Fe9
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
"atoms": [
1,
2,
3,
4,
5,
6,
7
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
8,
9,
10,
11,
12,
13
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
-4
3 :
type =
Fe
wannier_magnetization =
4
4 :
type =
Fe
wannier_magnetization =
-4
5 :
type =
Fe
wannier_magnetization =
4
6 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
Fe
wannier_magnetization =
-3
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
6
10 :
type =
Co
wannier_magnetization =
2
11 :
type =
Co
wannier_magnetization =
1
12 :
type =
Co
wannier_magnetization =
2
13 :
type =
Co
wannier_magnetization =
1
11 :
type =
Co
wannier_magnetization =
1
12 :
type =
Co
wannier_magnetization =
2
13 :
type =
Co
wannier_magnetization =
0
10 :
type =
Co
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
4
5 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
6
2 :
type =
Fe
wannier_magnetization =
-1
4 :
type =
Fe
wannier_magnetization =
-2
6 :
type =
Fe
wannier_magnetization =
-3
7 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.458285
2 :
Fe :
-3.3640209999999997
3 :
Fe :
3.849853
4 :
Fe :
-3.3619049999999997
5 :
Fe :
3.854178
6 :
Fe :
-3.3135250000000003
7 :
Fe :
-3.2603679999999997
8 :
Fe :
3.852931
9 :
Fe :
3.8442810000000005
10 :
Co :
2.1196099999999998
11 :
Co :
2.10199
12 :
Co :
2.0989500000000003
13 :
Co :
2.119833
-391.46334362
0
15
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 23:29:10
ACo12CvFe64NoTo3XYZ
91
NULL
Cr1Fe2O4Zn1
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
"atoms": [
6,
7
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Zn
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
4
7 :
type =
Cr
wannier_magnetization =
-5
8 :
type =
O
wannier_magnetization =
0
3 :
type =
Zn
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
3
6 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
7 :
type =
Cr
wannier_magnetization =
-5
1 :
Fe :
2.9877409999999998
2 :
O :
0.07671599999999978
3 :
Zn :
-0.1269909999999994
4 :
O :
-0.02265399999999973
5 :
O :
0.03482899999999978
6 :
Fe :
3.4574119999999997
7 :
Cr :
-4.671905
8 :
O :
0.26485800000000026
-200.88759527
0
3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 18:29:10
ACr3CvFe113NoO12To3XYZZn3
90
NULL
Al1Fe3O6
pbe
theory{pspw}
{"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]}
[
{
"atoms": [
3
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
4.1293299999999995
2 :
Fe :
4.130960999999999
3 :
Fe :
-3.957616
4 :
O :
0.021264000000000394
5 :
O :
-0.1959500000000003
6 :
Al :
0.0
7 :
O :
0.21859099999999998
8 :
O :
0.4084760000000003
9 :
O :
0.22195500000000035
10 :
O :
0.023021000000000402
-181.93006473
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 13:29:15
AAl3CvFe116NoO18To3XYZ
89
NULL
Fe2O6Si4
pbe
theory{pspw}
{"a": 4.91605433, "b": 4.91605433, "c": 5.405543055, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.257228965, -2.458027165, 0.0], [0.0, 4.91605433, 0.0], [0.0, 0.0, 5.405543055]]}
[
{
"atoms": [
1
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
6
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Si
wannier_magnetization =
-1
3 :
type =
Si
wannier_magnetization =
0
4 :
type =
Si
wannier_magnetization =
1
5 :
type =
Si
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
3
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
4
12 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-4
5 :
type =
Si
wannier_magnetization =
1
4 :
type =
Si
wannier_magnetization =
1
3 :
type =
Si
wannier_magnetization =
-1
2 :
type =
Si
wannier_magnetization =
-1
1 :
Fe :
-3.0818769999999995
2 :
Si :
-0.127
3 :
Si :
-0.268261
4 :
Si :
0.1269659999999999
5 :
Si :
0.26863
6 :
Fe :
3.081777
7 :
O :
-0.01101000000000063
8 :
O :
0.03357700000000019
9 :
O :
-0.008785999999999738
10 :
O :
-0.033520000000000216
11 :
O :
0.008620000000000516
12 :
O :
0.010880999999999474
-167.92626375
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 12:29:04
ACvFe113NoO18Si12To3XYZ
88
NULL
Fe6O9
pbe
theory{pspw}
{"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]}
[
{
"atoms": [
4,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
5,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
Fe
wannier_magnetization =
5
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-5
10 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
-5
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
5 :
type =
Fe
wannier_magnetization =
5
10 :
type =
Fe
wannier_magnetization =
5
2 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
11 :
type =
Fe
wannier_magnetization =
-5
9 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
4.095822
2 :
Fe :
1.88937
3 :
Fe :
-2.041193
4 :
Fe :
0.17305599999999988
5 :
O :
2.463977
6 :
S :
-0.09634600000000004
7 :
O :
0.03764399999999979
8 :
O :
0.050186000000000064
9 :
O :
-1.447628
10 :
S :
2.3101119999999997
-311.7208085
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 00:29:51
ACvFe122NoO27ToXYZ
87
NULL
Fe4O4S2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
"atoms": [
2,
3,
4
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
O
wannier_magnetization =
0
6 :
type =
S
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
S
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
6
9 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
10 :
type =
S
wannier_magnetization =
0
6 :
type =
S
wannier_magnetization =
-1
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
4.095822
2 :
Fe :
1.88937
3 :
Fe :
-2.041193
4 :
Fe :
0.17305599999999988
5 :
O :
2.463977
6 :
S :
-0.09634600000000004
7 :
O :
0.03764399999999979
8 :
O :
0.050186000000000064
9 :
O :
-1.447628
10 :
S :
2.3101119999999997
-196.32987822
0
11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 00:29:32
ACvFe119NoO12S6To3XYZ
86
NULL
Fe4O4Se2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
"atoms": [
5,
6
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Se
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-3
6 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
Se
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
4
2 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-4
10 :
type =
Se
wannier_magnetization =
0
4 :
type =
Se
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.807157
2 :
O :
0.09192599999999995
3 :
Fe :
3.0139989999999997
4 :
Se :
0.004861000000000004
5 :
Fe :
-3.013903
6 :
Fe :
-3.8229689999999996
7 :
O :
-0.08671300000000004
8 :
O :
-0.016982000000000053
9 :
O :
0.020404999999999784
10 :
Se :
0.0022210000000000285
-198.34979835
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-04 00:29:10
ACvFe119NoO12Se6To3XYZ
85
NULL
Fe10O18S2
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
{
"atoms": [
1,
5,
7,
9,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
4,
6,
8,
10,
12
],
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"orbital": "d",
"penalty": -1.0
}
]
1 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
S
wannier_magnetization =
0
3 :
type =
S
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
Fe
wannier_magnetization =
5
7 :
type =
Fe
wannier_magnetization =
-5
8 :
type =
Fe
wannier_magnetization =
5
9 :
type =
Fe
wannier_magnetization =
-4
10 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
-5
12 :
type =
Fe
wannier_magnetization =
4
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
21 :
type =
O
wannier_magnetization =
0
22 :
type =
O
wannier_magnetization =
0
23 :
type =
O
wannier_magnetization =
0
24 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
12 :
type =
Fe
wannier_magnetization =
4
4 :
type =
Fe
wannier_magnetization =
5
8 :
type =
Fe
wannier_magnetization =
5
10 :
type =
Fe
wannier_magnetization =
5
6 :
type =
Fe
wannier_magnetization =
5
23 :
type =
O
wannier_magnetization =
0
24 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
22 :
type =
O
wannier_magnetization =
0
21 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
28 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
9 :
type =
Fe
wannier_magnetization =
-4
2 :
type =
S
wannier_magnetization =
0
3 :
type =
S
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
5 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-3.9888119999999994
2 :
S :
-0.006904000000000021
3 :
S :
0.006904000000000021
4 :
Fe :
3.988813
5 :
Fe :
-3.830288
6 :
Fe :
3.8351080000000004
7 :
Fe :
-3.83511
8 :
Fe :
3.830252
9 :
Fe :
-3.9838590000000003
10 :
Fe :
3.8588459999999998
11 :
Fe :
-3.858849
12 :
Fe :
3.9837919999999998
13 :
O :
-0.00408699999999973
14 :
O :
-0.016230999999999884
15 :
O :
-0.0009489999999998666
16 :
O :
0.016264999999999752
17 :
O :
0.004087000000000174
18 :
O :
0.0009580000000002364
19 :
O :
0.012645000000000017
20 :
O :
0.015851999999999755
21 :
O :
-0.0066749999999999865
22 :
O :
-0.015786999999999995
23 :
O :
-0.012648999999999688
24 :
O :
0.006677000000000266
25 :
O :
0.006850999999999718
26 :
O :
-0.008627999999999858
27 :
O :
-0.009635999999999978
28 :
O :
0.008633999999999808
29 :
O :
-0.006850999999999718
30 :
O :
0.009630000000000027
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot-pspw:energy
2026-04-03 10:29:05
ACvFe138NoO54S6To3XYZ
84
NULL
C1H4
lda
theory{pspw}
{"a": 5.29177, "b": 5.29177, "c": 5.29177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.29177, 0.0, 0.0], [0.0, 5.29177, 0.0], [0.0, 0.0, 5.29177]]}
[
{
"atoms": [
4,
6,
8,
10,
12
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
{}
{}
{}
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-03 03:29:02
C2H8A
83
NULL
Fe6O9
pbe
theory{pspw}
{"a": 20.014532494, "b": 20.015061671, "c": 20.989276528, "alpha": 90.067, "beta": 89.973, "gamma": 90.106, "lattice_vectors": [[20.014532494, 0.0, 0.0], [-0.03704239, 20.015061671, 0.0], [0.009525186, -0.024871319, 20.988747350999997]]}
[
{
"atoms": [
2,
3,
11
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
4,
10
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
{}
{}
{}
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-03 01:29:02
AFe16O18To3
82
NULL
Fe3H5O6Si1
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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2
],
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"penalty": -1.0
},
{
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4,
9
],
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}
]
1 :
type =
Si
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
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0
6 :
type =
O
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0
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
Fe
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4
10 :
type =
O
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0
11 :
type =
H
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0
12 :
type =
H
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0
13 :
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H
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0
14 :
type =
H
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0
15 :
type =
H
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0
9 :
type =
Fe
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4
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Fe
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4
7 :
type =
O
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1
10 :
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O
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0
5 :
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O
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0
3 :
type =
O
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1
8 :
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O
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0
6 :
type =
O
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0
13 :
type =
H
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0
2 :
type =
Fe
wannier_magnetization =
-3
1 :
type =
Si
wannier_magnetization =
0
14 :
type =
H
wannier_magnetization =
-1
11 :
type =
H
wannier_magnetization =
-1
1 :
Si :
0.17189299999999996
2 :
Fe :
-3.077769
3 :
O :
0.009299999999999642
4 :
Fe :
3.8364010000000004
5 :
O :
0.014484000000000385
6 :
O :
-0.02381499999999992
7 :
O :
0.13052100000000033
8 :
O :
0.07108099999999995
9 :
Fe :
3.759628
10 :
O :
0.10831100000000005
11 :
H :
-1e-06
12 :
H :
0.0
13 :
H :
0.0
14 :
H :
0.0
15 :
H :
0.0
-186.80508521
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-03 00:29:10
H15ACvFe9NoO18Si110To3XYZ
81
NULL
Fe4O4Se2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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5,
6
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
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}
]
1 :
type =
Fe
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5
2 :
type =
O
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0
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Se
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0
5 :
type =
Fe
wannier_magnetization =
-3
6 :
type =
Fe
wannier_magnetization =
-5
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
O
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0
10 :
type =
Se
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0
1 :
type =
Fe
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5
3 :
type =
Fe
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4
2 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-4
10 :
type =
Se
wannier_magnetization =
0
4 :
type =
Se
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.814495
2 :
O :
0.09463899999999992
3 :
Fe :
3.0135080000000003
4 :
Se :
0.0017409999999999926
5 :
Fe :
-3.015313
6 :
Fe :
-3.8180819999999995
7 :
O :
-0.08746799999999988
8 :
O :
-0.017630000000000035
9 :
O :
0.0128560000000002
10 :
Se :
0.0012539999999998663
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 23:29:10
ACvFe119NoO12Se6To3XYZ
80
NULL
Fe4H2O6
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
"atoms": [
1,
5
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3,
9
],
"direction": "down",
"orbital": "d",
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}
]
1 :
type =
Fe
wannier_magnetization =
-4
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
Fe
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5
10 :
type =
O
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0
11 :
type =
H
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0
12 :
type =
H
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0
9 :
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Fe
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5
3 :
type =
Fe
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4
6 :
type =
O
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0
8 :
type =
O
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0
7 :
type =
O
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1
4 :
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O
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0
10 :
type =
O
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0
2 :
type =
O
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0
1 :
type =
Fe
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-4
5 :
type =
Fe
wannier_magnetization =
-5
11 :
type =
H
wannier_magnetization =
-1
1 :
Fe :
-3.908934
2 :
O :
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3 :
Fe :
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4 :
O :
-0.004980999999999902
5 :
Fe :
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6 :
O :
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7 :
O :
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8 :
O :
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9 :
Fe :
4.093771
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O :
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11 :
H :
1e-06
12 :
H :
0.0
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 21:29:09
H6ACvFe119NoO18To3XYZ
79
NULL
Fe4O4S2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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2,
3,
4
],
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},
{
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1
],
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}
]
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
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5
5 :
type =
O
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0
6 :
type =
S
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0
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
O
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0
10 :
type =
S
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
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5
2 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
1
6 :
type =
S
wannier_magnetization =
-1
10 :
type =
S
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
4.143756
2 :
Fe :
3.9598940000000002
3 :
Fe :
-3.6062529999999997
4 :
Fe :
4.136781999999999
5 :
O :
0.31945900000000016
6 :
S :
0.4374830000000003
7 :
O :
0.019159000000000148
8 :
O :
0.18221399999999965
9 :
O :
0.38422899999999993
10 :
S :
0.023336000000000023
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11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 20:29:10
ACvFe119NoO12S6To3XYZ
78
NULL
Fe4H4O6S2
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
{
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2,
3
],
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},
{
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1,
4
],
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}
]
1 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
-1
3 :
type =
Fe
wannier_magnetization =
-1
4 :
type =
Fe
wannier_magnetization =
1
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
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0
8 :
type =
H
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0
9 :
type =
O
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0
10 :
type =
S
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0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
S
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0
13 :
type =
O
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0
14 :
type =
O
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0
15 :
type =
O
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0
16 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
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1
14 :
type =
O
wannier_magnetization =
0
16 :
type =
O
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0
4 :
type =
Fe
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1
11 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
-1
12 :
type =
S
wannier_magnetization =
0
10 :
type =
S
wannier_magnetization =
0
1 :
Fe :
1.116365
2 :
Fe :
-1.1183770000000002
3 :
Fe :
-1.116364
4 :
Fe :
1.1183770000000002
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.027290999999999954
10 :
S :
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11 :
O :
0.027290999999999954
12 :
S :
0.019606000000000012
13 :
O :
0.023398999999999948
14 :
O :
0.015168999999999766
15 :
O :
-0.023398999999999948
16 :
O :
-0.015168999999999766
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 19:18:18
H12ACvFe119NoO18S6To3XYZ
77
NULL
Fe3H1O2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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6
],
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"penalty": -1.0
},
{
"atoms": [
1,
3
],
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}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
1 :
Fe :
3.990564
2 :
O :
0.07073000000000018
3 :
Fe :
3.933606
4 :
O :
0.019066000000000027
5 :
H :
0.0
6 :
Fe :
-3.0139290000000005
-116.40002178
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 19:05:38
H3ACvFe116NoO6To3XYZ
76
NULL
Fe3H1O2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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6
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3
],
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}
]
1 :
type =
Fe
wannier_magnetization =
4
2 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
4
1 :
type =
Fe
wannier_magnetization =
4
4 :
type =
O
wannier_magnetization =
0
2 :
type =
O
wannier_magnetization =
0
6 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
1 :
Fe :
3.9873139999999996
2 :
O :
0.07437300000000002
3 :
Fe :
3.932124
4 :
O :
0.02178099999999983
5 :
H :
0.0
6 :
Fe :
-3.015565
-116.40001483
0
6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 15:29:10
H3ACvFe116NoO6To3XYZ
75
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
{
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1,
2
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3,
4
],
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"orbital": "d",
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}
]
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
2
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
-1
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-3.840738
2 :
Fe :
-3.848993
3 :
Fe :
3.840738
4 :
Fe :
3.848993
5 :
O :
0.02739799999999981
6 :
O :
0.02739899999999995
7 :
O :
0.02739899999999995
8 :
O :
-0.02740000000000009
9 :
O :
-0.02739799999999981
10 :
O :
-0.02739799999999981
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 14:29:03
ACvFe101NoO18To3XYZ
74
9006316
Fe24O32
pbe
theory{pspw}
{"a": 8.329775157, "b": 8.329775157, "c": 8.329775157, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[8.329775157, 0.0, 0.0], [0.0, 8.329775157, 0.0], [0.0, 0.0, 8.329775157]]}
[
{
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1,
3,
7,
8,
9,
11,
13,
16,
19,
20,
21,
24
],
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},
{
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22,
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],
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}
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Fe
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4
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Fe
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-4
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type =
Fe
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5
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Fe
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5
6 :
type =
Fe
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type =
Fe
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-4
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Fe
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Fe
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Fe
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-5
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Fe
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Fe
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Fe
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Fe
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Fe
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O
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type =
O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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56 :
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O
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Fe
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5
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type =
Fe
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5
6 :
type =
Fe
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4
5 :
type =
Fe
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5
4 :
type =
Fe
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5
23 :
type =
Fe
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5
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Fe
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5
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Fe
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4
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Fe
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4
18 :
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Fe
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5
17 :
type =
Fe
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5
12 :
type =
Fe
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4
48 :
type =
O
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40 :
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O
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0
25 :
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O
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0
47 :
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O
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27 :
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O
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0
44 :
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O
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O
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39 :
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O
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O
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31 :
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O
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O
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33 :
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O
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0
51 :
type =
O
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0
45 :
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O
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0
43 :
type =
O
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26 :
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O
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0
56 :
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O
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0
30 :
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O
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55 :
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O
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34 :
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O
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32 :
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O
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0
54 :
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O
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0
42 :
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O
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38 :
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O
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0
53 :
type =
O
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36 :
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O
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41 :
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O
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46 :
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O
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28 :
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O
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0
52 :
type =
O
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0
37 :
type =
O
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0
50 :
type =
O
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0
3 :
type =
Fe
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type =
Fe
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-4
9 :
type =
Fe
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-4
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Fe
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-4
8 :
type =
Fe
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-5
19 :
type =
Fe
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-5
1 :
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Fe
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-5
24 :
type =
Fe
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16 :
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Fe
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13 :
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Fe
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-5
20 :
type =
Fe
wannier_magnetization =
-5
21 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 10:29:08
ACvFe179NoO96To3XYZ
73
NULL
Fe6O9
pbe
theory{pspw}
{"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]}
[
{
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1,
5,
10
],
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},
{
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4,
9,
11
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}
]
1 :
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Fe
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O
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O
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4 :
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Fe
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Fe
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O
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Fe
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10 :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 07:30:44
ACvFe125NoO27To3XYZ
72
NULL
Fe6O9
pbe
theory{pspw}
{"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]}
[
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{
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4,
9,
11
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O
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O
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0
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Fe
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5
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Fe
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-5
6 :
type =
O
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0
7 :
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O
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O
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Fe
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Fe
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11 :
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Fe
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O
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O
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O
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O
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Fe
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Fe
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O
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O
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7 :
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O
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O
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5 :
type =
Fe
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1 :
type =
Fe
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10 :
type =
Fe
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O :
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Fe :
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Fe :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 07:30:09
ACvFe125NoO27To3XYZ
71
NULL
Fe6O9
pbe
theory{pspw}
{"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]}
[
{
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1,
5,
10
],
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"penalty": -1.0
},
{
"atoms": [
4,
9,
11
],
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}
]
1 :
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Fe
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-5
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O
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0
3 :
type =
O
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0
4 :
type =
Fe
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5
5 :
type =
Fe
wannier_magnetization =
-5
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
8 :
type =
O
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0
9 :
type =
Fe
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5
10 :
type =
Fe
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-5
11 :
type =
Fe
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type =
O
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0
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O
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O
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0
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O
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0
11 :
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Fe
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5
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Fe
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5
4 :
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Fe
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5
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O
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0
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0
7 :
type =
O
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0
2 :
type =
O
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0
5 :
type =
Fe
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-5
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type =
Fe
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-5
10 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
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O :
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O :
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Fe :
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Fe :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 07:29:34
ACvFe125NoO27To3XYZ
70
NULL
Fe3H1O2
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[
{
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],
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},
{
"atoms": [
1,
3
],
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}
]
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Fe
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4
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O
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0
3 :
type =
Fe
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4
4 :
type =
O
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0
5 :
type =
H
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0
6 :
type =
Fe
wannier_magnetization =
-3
3 :
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Fe
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4
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Fe
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O
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Fe
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Fe :
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Fe :
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O :
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6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 02:29:10
H3ACvFe116NoO6To3XYZ
69
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
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{
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Fe
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pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 01:21:50
ACvFe45NoO18To3XYZ
68
NULL
C1H4
lda
theory{pspw}
{"a": 5.29177, "b": 5.29177, "c": 5.29177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.29177, 0.0, 0.0], [0.0, 5.29177, 0.0], [0.0, 0.0, 5.29177]]}
[
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}
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{}
{}
{}
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 01:16:26
C2H8A
67
NULL
Fe3O5
pbe
theory{pspw}
{"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[
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O
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Fe
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O
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O
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O :
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5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-02 00:41:00
ACvFe9NoO122To3XYZ
66
NULL
Fe3O5
pbe
theory{pspw}
{"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[
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5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-01 21:10:14
AFe6O27To3
65
NULL
Fe22H24O48Yb2
pbe
theory{pspw}
{"a": 10.066534071, "b": 9.155291277, "c": 9.203975561, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[10.066534071, 0.0, 0.0], [0.0, 9.155291277, 0.0], [0.0, 0.0, 9.203975561]]}
[
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{
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NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-01 21:10:12
H48AFe48O96To3Yb4
64
NULL
Fe10O17S2Se1
pbe
theory{pspw}
{"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[
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NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-01 12:29:02
AFe25O34S4Se2To3
63
NULL
C1H5N1
pbe
theory{pspw}
{"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]}
[]
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-04-01 09:29:09
C110H15ACvN3NoTo3XYZ
62
NULL
Ba4Fe2H2O18V4
pbe
theory{pspw}
{"a": 9.120894772, "b": 6.142157439, "c": 7.838169724, "alpha": 90.0, "beta": 112.88, "gamma": 90.0, "lattice_vectors": [[9.120894772, 0.0, 0.0], [0.0, 6.142157439, 0.0], [-3.047530343, 0.0, 7.221149342]]}
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Ba
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Fe
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O
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Ba
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H :
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pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-03-06 10:29:06
H6ABa85CvFe6NoO54To3V12XYZ
61
NULL
B4Fe4Mg4O16
pbe
theory{pspw}
{"a": 9.245780544, "b": 3.092510388, "c": 9.383895741, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.245780544, 0.0, 0.0], [0.0, 3.092510388, 0.0], [0.0, 0.0, 9.383895741]]}
[
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-03-06 00:29:04
AB71CvFe12Mg12NoO48To3XYZ
60
NULL
Ba2Co2O6
pbe
theory{pspw}
{"a": 5.784962964, "b": 5.784962964, "c": 5.784962964, "alpha": 60.0, "beta": 60.0, "gamma": 60.0, "lattice_vectors": [[5.009718659000001, 2.892481482, 0.0], [0.0, 5.784962964, 0.0], [1.670082612, 2.892481482, 4.723433902]]}
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O
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0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
2
10 :
type =
O
wannier_magnetization =
-2
2 :
type =
Co
wannier_magnetization =
3
7 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
1 :
type =
Co
wannier_magnetization =
-4
6 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
3 :
type =
Ba
wannier_magnetization =
0
4 :
type =
Ba
wannier_magnetization =
0
1 :
Co :
-2.0665430000000002
2 :
Co :
2.043708
3 :
Ba :
-0.006630999999999609
4 :
Ba :
0.010282000000000124
5 :
O :
0.13289099999999987
6 :
O :
-0.11293500000000023
7 :
O :
0.4207209999999999
8 :
O :
0.0491410000000001
9 :
O :
-0.04644000000000004
10 :
O :
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-201.47343787
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-03-04 01:29:04
ABa6Co113CvNoO18To3XYZ
59
NULL
Co1O6Sr2W1
pbe
theory{pspw}
{"a": 5.59340089, "b": 5.59340089, "c": 5.59340089, "alpha": 60.0, "beta": 60.0, "gamma": 60.0, "lattice_vectors": [[4.844086258, 2.796700445, 0.0], [0.0, 5.59340089, 0.0], [1.614519027, 2.796700445, 4.566797510000001]]}
[
{
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1
],
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"penalty": -1.0
},
{
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2
],
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}
]
2 :
type =
W
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1
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Sr
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0
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O
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0
6 :
type =
O
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0
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O
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0
8 :
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O
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0
9 :
type =
O
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0
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Co
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1
8 :
type =
O
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0
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O
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O
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O
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0
7 :
type =
O
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0
5 :
type =
O
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type =
Sr
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0
4 :
type =
Sr
wannier_magnetization =
0
1 :
Co :
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W :
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Sr :
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Sr :
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O :
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O :
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O :
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O :
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O :
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O :
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0
2
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-03-04 00:29:04
ACo110CvNoO18Sr6To3W3XYZ
58
NULL
Fe2S4
pbe
theory{pspw}
{"a": 4.436090791, "b": 5.414009887, "c": 3.380911853, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[4.436090791, 0.0, 0.0], [0.0, 5.414009887, 0.0], [0.0, 0.0, 3.380911853]]}
[
{
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2
],
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},
{
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1
],
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}
]
1 :
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Fe
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0
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Fe
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0
3 :
type =
S
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0
4 :
type =
S
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0
5 :
type =
S
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0
6 :
type =
S
wannier_magnetization =
0
1 :
type =
Fe
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1
2 :
type =
Fe
wannier_magnetization =
-1
6 :
type =
S
wannier_magnetization =
0
4 :
type =
S
wannier_magnetization =
0
5 :
type =
S
wannier_magnetization =
1
3 :
type =
S
wannier_magnetization =
-1
1 :
Fe :
0.37353499999999995
2 :
Fe :
-0.37357700000000005
3 :
S :
0.012938000000000116
4 :
S :
0.00749999999999984
5 :
S :
-0.041631000000000196
6 :
S :
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-97.12036592
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-03-03 22:29:03
ACvFe97NoS12To3XYZ
57
1525965
Fe4Ni4O20P4
pbe
theory{pspw}
{"a": 7.1883403679999995, "b": 6.39245816, "c": 7.484679488, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.1883403679999995, 0.0, 0.0], [0.0, 6.39245816, 0.0], [0.0, 0.0, 7.484679488]]}
[
{
"atoms": [
9,
10,
13,
14
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
11,
12,
15,
16
],
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}
]
1 :
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O
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2
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O
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1
3 :
type =
O
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3
4 :
type =
O
wannier_magnetization =
-1
5 :
type =
O
wannier_magnetization =
-3
6 :
type =
O
wannier_magnetization =
6
7 :
type =
O
wannier_magnetization =
-6
8 :
type =
O
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1
9 :
type =
Fe
wannier_magnetization =
-2
10 :
type =
Fe
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2
11 :
type =
Fe
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-4
12 :
type =
Fe
wannier_magnetization =
1
13 :
type =
Ni
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1
14 :
type =
Ni
wannier_magnetization =
2
16 :
type =
Ni
wannier_magnetization =
2
17 :
type =
P
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-3
18 :
type =
P
wannier_magnetization =
3
19 :
type =
P
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1
20 :
type =
P
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1
21 :
type =
O
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0
22 :
type =
O
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type =
O
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-3
24 :
type =
O
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2
25 :
type =
O
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0
26 :
type =
O
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-1
27 :
type =
O
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-1
28 :
type =
O
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-1
29 :
type =
O
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-1
30 :
type =
O
wannier_magnetization =
1
31 :
type =
O
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2
32 :
type =
O
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-4
16 :
type =
Ni
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2
15 :
type =
Ni
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2
13 :
type =
Ni
wannier_magnetization =
-2
14 :
type =
Ni
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-2
12 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
5
27 :
type =
O
wannier_magnetization =
0
28 :
type =
O
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0
3 :
type =
O
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0
4 :
type =
O
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0
5 :
type =
O
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0
6 :
type =
O
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0
23 :
type =
O
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0
24 :
type =
O
wannier_magnetization =
0
22 :
type =
O
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0
21 :
type =
O
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0
1 :
type =
O
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0
2 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
8 :
type =
O
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0
31 :
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O
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0
32 :
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O
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0
25 :
type =
O
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0
26 :
type =
O
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0
29 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
10 :
type =
Fe
wannier_magnetization =
-5
9 :
type =
Fe
wannier_magnetization =
-5
1 :
O :
-0.0629839999999997
2 :
O :
-0.06298400000000015
3 :
O :
0.06297499999999978
4 :
O :
0.06299300000000008
5 :
O :
-0.0008390000000000342
6 :
O :
-0.0008580000000000254
7 :
O :
0.0007980000000000764
8 :
O :
0.0007979999999996323
9 :
Fe :
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10 :
Fe :
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11 :
Fe :
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12 :
Fe :
4.2341560000000005
13 :
Ni :
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14 :
Ni :
-1.485875
15 :
Ni :
1.4858999999999996
16 :
Ni :
1.4858580000000003
17 :
P :
0.0
18 :
P :
0.0
19 :
P :
0.0
20 :
P :
0.0
21 :
O :
0.0018699999999998163
22 :
O :
0.0019089999999999385
23 :
O :
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24 :
O :
-0.0019299999999997652
25 :
O :
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26 :
O :
-0.097642
27 :
O :
0.09758200000000006
28 :
O :
0.09769199999999989
29 :
O :
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30 :
O :
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31 :
O :
0.07645499999999972
32 :
O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-27 07:29:06
ACvFe12Ni12NoO167P12To3XYZ
56
1000227
F10Fe2H8Mn2O4
pbe
theory{pspw}
{"a": 7.439170266, "b": 7.439170266, "c": 7.439170266, "alpha": 118.89, "beta": 85.775, "gamma": 126.195, "lattice_vectors": [[6.003513065000001, -4.393227454, 0.0], [0.0, 7.439170266, 0.0], [-1.951075599, -3.5941701839999998, 6.214125511000001]]}
[
{
"atoms": [
1,
2
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3,
4
],
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}
]
1 :
type =
Mn
wannier_magnetization =
-3
2 :
type =
Mn
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-1
3 :
type =
Fe
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1
4 :
type =
Fe
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0
5 :
type =
F
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0
6 :
type =
F
wannier_magnetization =
3
7 :
type =
F
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-1
8 :
type =
F
wannier_magnetization =
-2
9 :
type =
F
wannier_magnetization =
2
10 :
type =
F
wannier_magnetization =
1
11 :
type =
F
wannier_magnetization =
-4
12 :
type =
F
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0
13 :
type =
F
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1
14 :
type =
F
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-4
15 :
type =
O
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1
16 :
type =
O
wannier_magnetization =
1
17 :
type =
O
wannier_magnetization =
4
18 :
type =
O
wannier_magnetization =
4
19 :
type =
H
wannier_magnetization =
1
20 :
type =
H
wannier_magnetization =
0
21 :
type =
H
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0
22 :
type =
H
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4
23 :
type =
H
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0
24 :
type =
H
wannier_magnetization =
-8
25 :
type =
H
wannier_magnetization =
0
26 :
type =
H
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0
14 :
type =
F
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0
13 :
type =
F
wannier_magnetization =
0
10 :
type =
F
wannier_magnetization =
0
6 :
type =
F
wannier_magnetization =
0
5 :
type =
F
wannier_magnetization =
0
9 :
type =
F
wannier_magnetization =
0
11 :
type =
F
wannier_magnetization =
0
7 :
type =
F
wannier_magnetization =
0
8 :
type =
F
wannier_magnetization =
0
12 :
type =
F
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0
3 :
type =
Fe
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5
4 :
type =
Fe
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5
16 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
-1
15 :
type =
O
wannier_magnetization =
1
18 :
type =
O
wannier_magnetization =
1
24 :
type =
H
wannier_magnetization =
1
21 :
type =
H
wannier_magnetization =
0
2 :
type =
Mn
wannier_magnetization =
-5
1 :
type =
Mn
wannier_magnetization =
-5
19 :
type =
H
wannier_magnetization =
-1
23 :
type =
H
wannier_magnetization =
-1
1 :
Mn :
-4.788932
2 :
Mn :
-4.77503
3 :
Fe :
4.395538999999999
4 :
Fe :
4.38859
5 :
F :
0.07151700000000005
6 :
F :
0.07281999999999966
7 :
F :
0.06869099999999984
8 :
F :
0.0701299999999998
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F :
0.07164000000000037
10 :
F :
0.07248300000000008
11 :
F :
0.06891899999999973
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F :
0.07017799999999985
13 :
F :
0.07655700000000021
14 :
F :
0.07710999999999979
15 :
O :
0.015768000000000004
16 :
O :
0.014285999999999799
17 :
O :
0.014292999999999445
18 :
O :
0.015431000000000417
19 :
H :
0.0
20 :
H :
0.0
21 :
H :
0.0
22 :
H :
0.0
23 :
H :
0.0
24 :
H :
0.0
25 :
H :
0.0
26 :
H :
0.0
-401.35400798
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 22:29:05
H24ACvF30Fe6Mn113NoO12To3XYZ
55
1000227
F10Fe2H8Mn2O4
pbe
theory{pspw}
{"a": 7.439170266, "b": 7.439170266, "c": 7.439170266, "alpha": 118.89, "beta": 85.775, "gamma": 126.195, "lattice_vectors": [[6.003513065000001, -4.393227454, 0.0], [0.0, 7.439170266, 0.0], [-1.951075599, -3.5941701839999998, 6.214125511000001]]}
[
{
"atoms": [
1,
2
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
3,
4
],
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}
]
1 :
type =
Mn
wannier_magnetization =
-3
2 :
type =
Mn
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-1
3 :
type =
Fe
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1
4 :
type =
Fe
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0
5 :
type =
F
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0
6 :
type =
F
wannier_magnetization =
3
7 :
type =
F
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-1
8 :
type =
F
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-2
9 :
type =
F
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2
10 :
type =
F
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1
11 :
type =
F
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-4
12 :
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F
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0
13 :
type =
F
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1
14 :
type =
F
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-4
15 :
type =
O
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1
16 :
type =
O
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1
17 :
type =
O
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4
18 :
type =
O
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4
19 :
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H
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1
20 :
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H
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0
21 :
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H
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H
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4
23 :
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H
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0
24 :
type =
H
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-8
25 :
type =
H
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0
26 :
type =
H
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0
14 :
type =
F
wannier_magnetization =
0
13 :
type =
F
wannier_magnetization =
0
10 :
type =
F
wannier_magnetization =
0
6 :
type =
F
wannier_magnetization =
0
5 :
type =
F
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0
9 :
type =
F
wannier_magnetization =
0
11 :
type =
F
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0
7 :
type =
F
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0
8 :
type =
F
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0
12 :
type =
F
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0
3 :
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Fe
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5
4 :
type =
Fe
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5
16 :
type =
O
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0
17 :
type =
O
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-1
15 :
type =
O
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1
18 :
type =
O
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1
24 :
type =
H
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1
21 :
type =
H
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0
2 :
type =
Mn
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-5
1 :
type =
Mn
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-5
19 :
type =
H
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-1
23 :
type =
H
wannier_magnetization =
-1
1 :
Mn :
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Mn :
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Fe :
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Fe :
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F :
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F :
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F :
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F :
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F :
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F :
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11 :
F :
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F :
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F :
0.07655700000000021
14 :
F :
0.07710999999999979
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O :
0.015768000000000004
16 :
O :
0.014285999999999799
17 :
O :
0.014292999999999445
18 :
O :
0.015431000000000417
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H :
0.0
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H :
0.0
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H :
0.0
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H :
0.0
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H :
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H :
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pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 21:45:10
H24ACvF30Fe6Mn113NoO12To3XYZ
54
1000406
F10Fe4H8O4
pbe
theory{pspw}
{"a": 7.396836106, "b": 7.396836106, "c": 7.396836106, "alpha": 119.346, "beta": 84.74, "gamma": 126.983, "lattice_vectors": [[5.908790382, -4.449849393, 0.0], [0.0, 7.396836106, 0.0], [-1.8812242350000001, -3.625391627, 6.167028758]]}
[
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{
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Fe
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O
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O
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H
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H
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Fe
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Fe
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H
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H
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Fe :
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Fe :
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F :
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F :
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F :
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O :
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O :
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O :
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O :
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H :
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H :
0.0
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H :
0.0
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H :
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H :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 20:29:04
H24ACvF30Fe119NoO12To3XYZ
53
NULL
Fe2O2
pbe
theory{pspw}
{"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[
{
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1,
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]
{}
{}
{}
NULL
0
11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 19:53:20
AFe6O4To
52
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
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Fe
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Fe
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Fe
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1
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Fe
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H
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H
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4
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H
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O
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O
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O
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16 :
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O
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Fe
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5
4 :
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Fe
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5
2 :
type =
Fe
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5
3 :
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Fe
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5
9 :
type =
O
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0
12 :
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O
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O
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O
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O
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15 :
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O
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1 :
Fe :
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Fe :
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Fe :
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Fe :
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H :
0.0
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21
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 19:29:14
H12ACvFe117NoO24To3XYZ
51
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
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},
{
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4
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Fe
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Fe
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Fe
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H
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H
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O
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O
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Fe
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O
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H
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6 :
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7 :
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-242.20844905
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 19:29:05
H12ACvFe113NoO24To3XYZ
50
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
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3,
4
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1 :
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Fe
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1
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Fe
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1
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Fe
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H
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6 :
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H
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7 :
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H
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8 :
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H
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O
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O
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Fe
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Fe
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5
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Fe
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3 :
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Fe
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9 :
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O
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1 :
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Fe :
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H :
0.0
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O :
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21
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 19:14:28
H12ACvFe117NoO24To3XYZ
49
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[
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3
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},
{
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1,
4
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}
]
1 :
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Fe
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1
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Fe
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-1
3 :
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Fe
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4 :
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Fe
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1
5 :
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H
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6 :
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H
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H
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H
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O
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O
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O
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O
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O
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O
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O
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H
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H
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7 :
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H
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1 :
Fe :
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Fe :
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Fe :
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Fe :
4.371228
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H :
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H :
0.0
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H :
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H :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 19:10:24
H12ACvFe113NoO24To3XYZ
48
NULL
Fe4O6
pbe
theory{pspw}
{"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]}
[
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{
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6
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Fe
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5
10 :
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O
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0
9 :
type =
O
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0
5 :
type =
O
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0
7 :
type =
O
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0
2 :
type =
O
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0
8 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
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2 :
O :
0.04281099999999993
3 :
Fe :
4.130851999999999
4 :
Fe :
4.126794
5 :
O :
0.39608
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Fe :
4.1264769999999995
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O :
0.04974999999999996
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O :
0.39729899999999985
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11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 15:29:17
ACvFe119NoO18To3XYZ
47
NULL
Fe4O6
pbe
theory{pspw}
{"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]}
[
{
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1,
2
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{
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3,
4
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Fe
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-5
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Fe
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-5
3 :
type =
Fe
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5
4 :
type =
Fe
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5
5 :
type =
O
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0
6 :
type =
O
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0
7 :
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O
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0
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O
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9 :
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O
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0
10 :
type =
O
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0
4 :
type =
Fe
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5
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Fe
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5
9 :
type =
O
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O
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O
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O
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O
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8 :
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O
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0
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-5
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Fe
wannier_magnetization =
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Fe :
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Fe :
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Fe :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-25 08:29:16
ACvFe119NoO18To3XYZ
46
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
{
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{
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2,
3,
4
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2 :
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Fe
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10
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Fe
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0
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Fe
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0
5 :
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O
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0
6 :
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O
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0
7 :
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O
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0
8 :
type =
O
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9 :
type =
O
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0
10 :
type =
O
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0
3 :
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Fe
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5
2 :
type =
Fe
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5
4 :
type =
Fe
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7 :
type =
O
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5 :
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O
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6 :
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O
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O
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O
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O
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0
1 :
type =
Fe
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 02:29:11
ACvFe61NoO18To3XYZ
45
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
{
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4
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},
{
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1,
2
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}
]
1 :
type =
Fe
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0
2 :
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Fe
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0
3 :
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Fe
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0
4 :
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Fe
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0
5 :
type =
O
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0
6 :
type =
O
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0
7 :
type =
O
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0
8 :
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O
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9 :
type =
O
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0
10 :
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O
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1
2 :
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Fe
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Fe
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O
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10 :
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O
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O
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O
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O
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0
4 :
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Fe
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-5
3 :
type =
Fe
wannier_magnetization =
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1 :
Fe :
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Fe :
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Fe :
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Fe :
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5 :
O :
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O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 02:29:03
ACvFe64NoO18XYZ
44
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[
{
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3,
4
],
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},
{
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1,
2
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}
]
1 :
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Fe
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0
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Fe
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0
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Fe
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0
4 :
type =
Fe
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0
5 :
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O
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0
6 :
type =
O
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0
7 :
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O
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0
8 :
type =
O
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9 :
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O
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10 :
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O
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Fe
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Fe
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O
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10 :
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O
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7 :
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O
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5 :
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O
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6 :
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O
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4 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
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Fe :
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Fe :
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Fe :
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5 :
O :
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O :
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O :
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9 :
O :
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O :
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-208.01161138
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 02:13:23
ACvFe64NoO18XYZ
43
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
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Fe
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0
3 :
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Fe
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0
4 :
type =
Fe
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0
5 :
type =
O
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0
6 :
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O
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0
7 :
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O
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0
8 :
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O
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9 :
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O
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0
10 :
type =
O
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1
2 :
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Fe
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5
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Fe
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8 :
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O
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0
10 :
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O
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9 :
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O
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O
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0
5 :
type =
O
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6 :
type =
O
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4 :
type =
Fe
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3 :
type =
Fe
wannier_magnetization =
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1 :
Fe :
3.838732
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Fe :
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3 :
Fe :
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Fe :
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O :
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O :
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-208.01161138
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 02:10:00
ACvFe64NoO18XYZ
42
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
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Fe
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0
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Fe
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0
4 :
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Fe
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0
5 :
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O
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0
6 :
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O
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0
7 :
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O
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0
8 :
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O
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9 :
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O
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0
10 :
type =
O
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1
2 :
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Fe
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5
1 :
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Fe
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5
8 :
type =
O
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0
10 :
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O
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9 :
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O
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7 :
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O
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5 :
type =
O
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6 :
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O
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0
4 :
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Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.838732
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Fe :
3.8496289999999993
3 :
Fe :
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Fe :
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5 :
O :
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O :
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O :
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O :
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O :
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-208.01161138
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 02:07:37
ACvFe64NoO18XYZ
41
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
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Fe
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0
3 :
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Fe
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1
4 :
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Fe
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0
5 :
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O
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1
6 :
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O
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-1
7 :
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O
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0
8 :
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O
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-1
9 :
type =
O
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-1
10 :
type =
O
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1
4 :
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Fe
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5
3 :
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Fe
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5
6 :
type =
O
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0
5 :
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O
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7 :
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O
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9 :
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O
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8 :
type =
O
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0
10 :
type =
O
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0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
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Fe :
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3 :
Fe :
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Fe :
3.850561
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O :
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O :
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O :
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O :
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O :
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O :
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-208.01161222
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 01:29:03
ACvFe93NoO18To3XYZ
40
9000139
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
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Fe
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0
3 :
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Fe
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Fe
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5 :
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O
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6 :
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O
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O
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O
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9 :
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O
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10 :
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O
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4 :
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Fe
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6 :
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O
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0
5 :
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O
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7 :
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9 :
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O
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10 :
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O
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2 :
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Fe
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-5
1 :
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Fe
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-5
1 :
Fe :
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Fe :
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Fe :
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Fe :
3.850561
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O :
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O :
0.0283199999999999
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O :
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O :
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O :
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O :
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-208.01161222
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-21 01:06:55
ACvFe93NoO18To3XYZ
39
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
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Fe
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5
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Fe
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4 :
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Fe
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5 :
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H
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H
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H
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H
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O
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O
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15 :
type =
O
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16 :
type =
O
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2 :
type =
Fe
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5
3 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
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5
4 :
type =
Fe
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5
9 :
type =
O
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0
12 :
type =
O
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10 :
type =
O
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11 :
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O
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13 :
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O
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16 :
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O
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0
14 :
type =
O
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0
15 :
type =
O
wannier_magnetization =
0
1 :
Fe :
4.372844000000001
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Fe :
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3 :
Fe :
4.372844000000001
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Fe :
4.372844000000001
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H :
0.0
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H :
0.0
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H :
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0.0
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O :
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-242.07096727
0
21
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 23:29:05
H12ACvFe78NoO24XYZ
38
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
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Fe
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-1
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Fe
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4
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Fe
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3
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Fe
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H
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H
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H
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Fe
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Fe
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2 :
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Fe
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10 :
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O
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14 :
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O
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1
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type =
Fe
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9 :
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O
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0
16 :
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O
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0
15 :
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O
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12 :
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O
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13 :
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O
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11 :
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O
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0
8 :
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H
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0
6 :
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H
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-1
5 :
type =
H
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
-1
1 :
Fe :
-1.092381
2 :
Fe :
3.231296
3 :
Fe :
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Fe :
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5 :
H :
0.0
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-242.17491266
0
11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 07:29:04
H12ACvFe119NoO24To3XYZ
37
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
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Fe
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2
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Fe
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1
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Fe
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Fe
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H
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H
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H
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8 :
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H
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O
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O
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O
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Fe
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Fe
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3
11 :
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O
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12 :
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O
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O
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O
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O
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10 :
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O
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9 :
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O
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1
3 :
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Fe
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4 :
type =
Fe
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-3
6 :
type =
H
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0
5 :
type =
H
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7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
1 :
Fe :
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Fe :
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Fe :
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Fe :
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-242.2034239
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 05:29:55
H12ACvFe113NoO24To3XYZ
36
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
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Fe
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2
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Fe
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1
3 :
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Fe
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4 :
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Fe
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5 :
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H
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6 :
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H
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H
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11 :
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16 :
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O
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O
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O
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Fe
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Fe
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H
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7 :
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H
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8 :
type =
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1 :
Fe :
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Fe :
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O :
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-242.2034239
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 05:29:05
H12ACvFe113NoO24To3XYZ
35
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
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Fe
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3
2 :
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Fe
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3 :
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Fe
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-3
4 :
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Fe
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3
5 :
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H
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0
6 :
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H
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0
7 :
type =
H
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0
8 :
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H
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9 :
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O
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O
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11 :
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O
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O
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14 :
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O
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O
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16 :
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O
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4 :
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Fe
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1
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Fe
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2
11 :
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O
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10 :
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O
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0
13 :
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O
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16 :
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O
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O
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O
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12 :
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O
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0
9 :
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O
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1
3 :
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Fe
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2 :
type =
Fe
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8 :
type =
H
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0
5 :
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H
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0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
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2 :
Fe :
-1.938945
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Fe :
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4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
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H :
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H :
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O :
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O :
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O :
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O :
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-242.20844985
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 04:02:49
H12ACvFe83NoO24To3XYZ
34
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
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Fe
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3
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Fe
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-3
3 :
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Fe
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-3
4 :
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Fe
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3
5 :
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H
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0
6 :
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H
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7 :
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H
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8 :
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H
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O
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O
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11 :
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O
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O
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O
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16 :
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O
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4 :
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Fe
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1
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Fe
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2
11 :
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O
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10 :
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O
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12 :
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9 :
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O
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1
3 :
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Fe
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Fe
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8 :
type =
H
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0
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H
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7 :
type =
H
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0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
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Fe :
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Fe :
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Fe :
1.938945
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H :
0.0
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H :
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H :
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O :
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-242.20844985
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:58:09
H12ACvFe83NoO24To3XYZ
33
9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
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3
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Fe
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Fe
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4 :
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Fe
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H
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Fe
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O
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Fe
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H
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6 :
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H
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1 :
Fe :
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Fe :
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Fe :
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4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
-242.2084503173828
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:52:14
H12ACvFe83NoO24To3XYZ
32
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
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0
9 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
-242.2084503173828
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:45:11
H12ACvFe83NoO24To3XYZ
31
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
-242.2084503173828
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:37:02
H12ACvFe83NoO24To3XYZ
30
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:30:00
H12ACvFe83NoO24To3XYZ
29
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
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0
12 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:29:05
H12ACvFe83NoO24To3XYZ
28
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
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0
15 :
type =
O
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0
12 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:29:00
H12ACvFe83NoO24To3XYZ
27
- 9002158
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
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0
10 :
type =
O
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0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
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0
4 :
type =
Fe
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
2
11 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
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0
14 :
type =
O
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0
15 :
type =
O
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0
12 :
type =
O
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0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
2 :
type =
Fe
wannier_magnetization =
-1
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
1 :
Fe :
1.938945
2 :
Fe :
-1.938945
3 :
Fe :
-1.938945
4 :
Fe :
1.938945
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
-0.06050600000000017
10 :
O :
0.06050600000000017
11 :
O :
0.06050600000000017
12 :
O :
-0.06050600000000017
13 :
O :
0.03570800000000007
14 :
O :
-0.03570800000000007
15 :
O :
-0.03570800000000007
16 :
O :
0.03570800000000007
NULL
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-20 03:24:05
H12ACvFe83NoO24To3XYZ
26
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
2
2 :
type =
Fe
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-1
4 :
type =
Fe
wannier_magnetization =
-2
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
-1
11 :
type =
O
wannier_magnetization =
1
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
2
1 :
type =
Fe
wannier_magnetization =
3
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
-1
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
-2
4 :
type =
Fe
wannier_magnetization =
-3
6 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
1 :
Fe :
2.0932389999999996
2 :
Fe :
2.0932389999999996
3 :
Fe :
-2.0932399999999998
4 :
Fe :
-2.0932399999999998
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.07289900000000005
10 :
O :
0.07289900000000005
11 :
O :
-0.07289799999999991
12 :
O :
-0.07289900000000005
13 :
O :
0.028966999999999743
14 :
O :
0.028966999999999743
15 :
O :
-0.028966999999999743
16 :
O :
-0.028966999999999743
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-19 21:29:05
H12ACvFe113NoO24To3XYZ
25
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
1 :
Fe :
4.3734459999999995
2 :
Fe :
4.3734459999999995
3 :
Fe :
4.3734459999999995
4 :
Fe :
4.3734459999999995
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.4487359999999998
10 :
O :
0.4487359999999998
11 :
O :
0.4487359999999998
12 :
O :
0.4487359999999998
13 :
O :
0.17783099999999985
14 :
O :
0.1778360000000001
15 :
O :
0.1778360000000001
16 :
O :
0.17783099999999985
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0
21
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-17 22:43:22
H12ACvFe83NoO24To3XYZ
24
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
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-1
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
4
10 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
1
12 :
type =
O
wannier_magnetization =
-1
13 :
type =
O
wannier_magnetization =
1
11 :
type =
O
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
-1
5 :
type =
H
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
-1
1 :
Fe :
-1.092381
2 :
Fe :
3.231296
3 :
Fe :
3.1424480000000004
4 :
Fe :
4.319541999999999
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
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10 :
O :
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11 :
O :
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12 :
O :
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O :
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14 :
O :
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15 :
O :
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16 :
O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-17 02:29:04
H12ACvFe119NoO24To3XYZ
23
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
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0
3 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
2
12 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
-2
1 :
type =
Fe
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
1 :
Fe :
-1.940667
2 :
Fe :
1.940667
3 :
Fe :
1.940667
4 :
Fe :
-1.940667
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.06074899999999994
10 :
O :
-0.06074899999999994
11 :
O :
-0.06074899999999994
12 :
O :
0.06074899999999994
13 :
O :
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14 :
O :
0.035600000000000076
15 :
O :
0.035600000000000076
16 :
O :
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-228.90966796875
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-16 23:37:58
H12ACvFe77NoO24To3XYZ
22
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
2
12 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
-2
1 :
type =
Fe
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
1 :
Fe :
-1.940667
2 :
Fe :
1.940667
3 :
Fe :
1.940667
4 :
Fe :
-1.940667
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.06074899999999994
10 :
O :
-0.06074899999999994
11 :
O :
-0.06074899999999994
12 :
O :
0.06074899999999994
13 :
O :
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14 :
O :
0.035600000000000076
15 :
O :
0.035600000000000076
16 :
O :
-0.035600000000000076
-228.90966796875
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2026-02-16 23:29:06
H12ACvFe77NoO24To3XYZ
21
NULL
Fe4H4O8
pbe
theory{pspw}
{"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
{}
{}
{}
{}
-228.9093017578125
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-11-06 03:29:02
H8AFe37O16To3
20
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-10
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
10
5 :
type =
O
wannier_magnetization =
-3
6 :
type =
O
wannier_magnetization =
-4
7 :
type =
O
wannier_magnetization =
-2
8 :
type =
O
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4
9 :
type =
O
wannier_magnetization =
3
10 :
type =
O
wannier_magnetization =
2
4 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
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5
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
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0
10 :
type =
O
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0
6 :
type =
O
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0
5 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
2 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
1 :
Fe :
3.55376
2 :
Fe :
-3.558669
3 :
Fe :
-3.55376
4 :
Fe :
3.558669
5 :
O :
-0.0018880000000001118
6 :
O :
-0.0018880000000001118
7 :
O :
-0.0018899999999999473
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O :
0.0018880000000001118
9 :
O :
0.0018870000000004161
10 :
O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-16 23:05:22
ACvFe57NoO18To3XYZ
19
NULL
Al1Fe3O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
2 :
type =
Fe
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0
3 :
type =
Fe
wannier_magnetization =
2
4 :
type =
Fe
wannier_magnetization =
1
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
-1
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
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0
7 :
type =
O
wannier_magnetization =
0
9 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
Al :
0.0
2 :
Fe :
-4.024411
3 :
Fe :
3.8016609999999997
4 :
Fe :
1.5728929999999997
5 :
O :
-0.0619679999999998
6 :
O :
-0.0357160000000003
7 :
O :
-0.029843000000000064
8 :
O :
-0.0833689999999998
9 :
O :
-0.06813899999999995
10 :
O :
-0.07111
-171.30401611328125
0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-15 21:41:24
AAl90CvFe9NoO18To3XYZ
18
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
2 :
type =
Fe
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0
3 :
type =
Fe
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0
4 :
type =
Fe
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0
5 :
type =
O
wannier_magnetization =
2
6 :
type =
O
wannier_magnetization =
-2
7 :
type =
O
wannier_magnetization =
0
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O
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type =
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Fe :
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Fe :
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Fe :
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5 :
O :
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7 :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-15 20:14:05
ACvFe53NoO18To3XYZ
17
NULL
Al1Fe3O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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-3
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Al
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1
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type =
Fe
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1
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Fe
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0
5 :
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O
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1
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O
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0
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O
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0
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O
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Fe :
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Al :
0.0
3 :
Fe :
1.5673780000000002
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Fe :
3.8047070000000005
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-14 01:19:52
AAl3CvFe90NoO18To3XYZ
16
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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1
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Fe
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0
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Fe
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1
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Fe
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0
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O
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O
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O
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Fe
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type =
Fe
wannier_magnetization =
-5
1 :
Fe :
-3.8403590000000003
2 :
Fe :
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3 :
Fe :
3.8403590000000003
4 :
Fe :
3.850217
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O :
0.02859400000000001
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-13 23:15:19
ACvFe39NoO18To3XYZ
15
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
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Fe
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0
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Fe
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O
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O
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O
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Fe
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1 :
Fe :
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3 :
Fe :
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Fe :
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O :
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O :
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O :
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O :
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0
1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-10-06 22:12:03
ACvFe41NoO18To3XYZ
14
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
type =
Fe
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0
2 :
type =
Fe
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0
4 :
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Fe
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0
5 :
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O
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O
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O
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O
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O
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1
10 :
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O
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1
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Fe
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Fe
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7 :
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O
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1 :
type =
Fe
wannier_magnetization =
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1 :
Fe :
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Fe :
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3 :
Fe :
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Fe :
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5 :
O :
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O :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-09-25 20:38:38
ACvFe41NoO18To3XYZ
13
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
1 :
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Fe
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0
2 :
type =
Fe
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0
4 :
type =
Fe
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0
5 :
type =
O
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0
6 :
type =
O
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1
7 :
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O
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type =
O
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O
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1
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type =
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1 :
Fe :
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3 :
Fe :
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Fe :
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5 :
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1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
2025-09-23 23:35:12
ACvFe41NoO18To3XYZ
1
NULL
Fe4O6
pbe
theory{pspw}
{"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
{}
{}
{}
{}
-195.9257354736328
0
1
pspw:energy
2025-07-10 23:37:47
AFe12NoO12To3
HeteroFAM Home
HeteroFAM Solid Queue
Back to Omega Shell
Back to Molecular-Solids Editor
| id | cod_id | mformula | xc | theory | unitcell | initial_spin_penalties | wannier_magnetization | dly_magnetization | bader_magnetization | energy | charge | multiplicity | genome | created_at | material_name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 167 | NULL | Fe7O7 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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{
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10
],
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]
|
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O
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O
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13 :
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14 :
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O
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|
7 :
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5
9 :
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Fe
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Fe
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Fe
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O
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12 :
type =
Fe
wannier_magnetization =
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|
1 :
Fe :
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O :
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O :
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O :
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Fe :
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O :
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O :
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O :
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|
-307.79919128 | 0 | 15 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-26 14:33:10 | ACvFe125NoO21XYZ |
| 166 | NULL | Fe7O6 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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1,
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8
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},
{
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4,
7,
9,
10
],
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}
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|
1 :
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Fe
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O
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Fe
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O
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Fe
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Fe
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Fe
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10 :
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Fe
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11 :
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O
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O
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|
10 :
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Fe
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6 :
type =
Fe
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|
1 :
Fe :
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O :
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Fe :
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Fe :
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O :
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O :
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O :
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|
-291.83554791 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-25 08:33:23 | ACvFe125NoO18XYZ |
| 165 | NULL | Fe14H16O31Zn2 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]} |
[
{
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18,
33,
34,
49,
50
],
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"penalty": -1.0
},
{
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2,
4,
16,
17,
19,
32,
35,
48,
51
],
"direction": "down",
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}
]
|
1 :
type =
Fe
wannier_magnetization =
-3
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Zn
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0
3 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
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-1
6 :
type =
H
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0
8 :
type =
H
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0
9 :
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O
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O
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O
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O
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33 :
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H
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0
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H
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50 :
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55 :
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56 :
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60 :
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O
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O
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62 :
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O
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63 :
type =
O
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0
|
2 :
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Zn
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0
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Zn
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0
48 :
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Fe
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5
16 :
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51 :
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4 :
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Fe
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5
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type =
Fe
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5
35 :
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Fe
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5
32 :
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Fe
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62 :
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O
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29 :
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O
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46 :
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O
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O
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0
63 :
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O
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58 :
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O
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45 :
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13 :
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O
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O
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O
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61 :
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O
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O
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O
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31 :
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O
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25 :
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O
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41 :
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O
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10 :
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O
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57 :
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O
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28 :
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O
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60 :
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O
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9 :
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O
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43 :
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O
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56 :
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O
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O
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O
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H
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|
1 :
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Fe :
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|
-1035.25663336 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-24 08:29:07 | H48ACvFe149NoO93To3XYZZn6 |
| 164 | NULL | Al2Fe10O18 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
[
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{
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],
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}
]
|
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Fe
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|
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|
1 :
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|
-572.5203425 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-23 13:29:05 | AAl6CvFe83NoO54To3XYZ |
| 163 | NULL | Fe10O17Zn2 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
[
{
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],
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},
{
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4,
6,
8,
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],
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]
|
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Fe
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O
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O
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25 :
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O
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26 :
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O
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O
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28 :
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O
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0
29 :
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O
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|
1 :
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Zn
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Zn
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Fe
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Fe
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Fe
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Fe
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O
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O
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O
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O
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O
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O
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O
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Fe
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type =
Fe
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-5
|
1 :
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|
-689.85580073 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-23 05:29:05 | ACvFe30NoO51ToXYZZn110 |
| 162 | NULL | Al1Fe11O18 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
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|
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|
-598.29719946 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-23 04:29:05 | AAl3CvFe137NoO54ToXYZ |
| 161 | NULL | Fe10O18Si1Zn1 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
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|
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|
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Si :
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Fe :
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Fe :
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Zn :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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O :
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|
-640.16029425 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-22 22:31:37 | ACvFe137NoO54Si3To3XYZZn3 |
| 160 | 1008191 | Fe4Na4O8 | pbe | theory{pspw} | {"a": 5.672248263, "b": 7.135951845, "c": 5.376967497, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.672248263, 0.0, 0.0], [0.0, 7.135951845, 0.0], [0.0, 0.0, 5.376967497]]} |
[
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},
{
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4
],
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}
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|
1 :
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|
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Fe :
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Fe :
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5 :
Na :
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Na :
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O :
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|
-254.82169412 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-22 21:29:04 | ACvFe90Na12NoO24ToXYZ |
| 159 | NULL | Fe32H32O64 | pbe | theory{pspw} | {"a": 19.826674659, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[19.826674659, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]} |
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88 :
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89 :
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O
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O
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92 :
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O
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94 :
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95 :
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O
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96 :
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99 :
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Fe
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100 :
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127 :
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128 :
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68 :
type =
Fe
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84 :
type =
Fe
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97 :
type =
Fe
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113 :
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36 :
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52 :
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20 :
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33 :
type =
Fe
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49 :
type =
Fe
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65 :
type =
Fe
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5
81 :
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Fe
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5
100 :
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116 :
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46 :
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O
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126 :
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O
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62 :
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63 :
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47 :
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14 :
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94 :
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30 :
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O
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78 :
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O
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O
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90 :
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74 :
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91 :
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42 :
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O
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26 :
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O
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58 :
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O
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10 :
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O
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43 :
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O
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27 :
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O
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59 :
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O
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11 :
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O
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93 :
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O
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77 :
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O
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29 :
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O
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13 :
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32 :
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80 :
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O
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O
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125 :
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O
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109 :
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O
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61 :
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O
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45 :
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O
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48 :
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O
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1
64 :
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O
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112 :
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O
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1
128 :
type =
O
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1
12 :
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O
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9 :
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O
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0
28 :
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O
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25 :
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O
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0
76 :
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0
73 :
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O
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92 :
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O
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0
89 :
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O
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44 :
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124 :
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41 :
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121 :
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57 :
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105 :
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103 :
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55 :
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H
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23 :
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38 :
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54 :
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71 :
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87 :
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34 :
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50 :
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99 :
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115 :
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66 :
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67 :
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35 :
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51 :
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18 :
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5 :
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21 :
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104 :
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120 :
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69 :
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85 :
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8 :
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24 :
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101 :
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117 :
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72 :
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88 :
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37 :
type =
H
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53 :
type =
H
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|
1 :
Fe :
4.0914
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Fe :
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Fe :
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Fe :
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5 :
H :
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Fe :
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H :
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H :
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O :
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Fe :
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Fe :
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Fe :
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H :
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H :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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69 :
H :
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H :
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H :
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H :
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O :
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Fe :
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Fe :
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H :
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H :
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O :
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|
-1939.04242758 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-21 11:33:24 | H96ACvFe138NoO192XYZ |
| 158 | NULL | Cr6O11 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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{
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|
1 :
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|
11 :
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Cr
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|
1 :
Cr :
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Cr :
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O :
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Cr :
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Cr :
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O :
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|
-248.93240886 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-21 11:33:10 | ACr125CvNoO33To3XYZ |
| 157 | NULL | Cr6O9 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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{
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14
],
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}
]
|
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10 :
type =
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|
1 :
Cr :
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O :
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|
-216.99244233 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-21 10:33:14 | ACr125CvNoO27To3XYZ |
| 156 | NULL | Cr6O10 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
1 :
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|
-232.95145531 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-21 09:33:22 | ACr18CvNoO137To3XYZ |
| 155 | NULL | Cr6O7 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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{
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|
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|
1 :
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|
-185.04837714 | 0 | 7 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-21 06:33:03 | ACr125CvNoO21To3XYZ |
| 154 | NULL | Cr6O8 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-201.07597251 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 23:54:57 | ACr18CvNoO131To3XYZ |
| 153 | NULL | Cr6O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
1 :
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|
-153.06688847 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 23:45:46 | ACr125CvNoO15To3XYZ |
| 152 | NULL | Cr6O6 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-169.06626531 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 23:33:13 | ACr18CvNoO125To3XYZ |
| 151 | NULL | Al2Fe10O18 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
[
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|
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|
-572.51611998 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 14:29:05 | AAl89CvFe30NoO54To3XYZ |
| 150 | NULL | Fe6O11 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-343.54034963 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 07:33:07 | ACvFe125NoO33To3XYZ |
| 149 | NULL | Cr5O8 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-188.7979132 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 05:33:05 | ACr122CvNoO24To3XYZ |
| 148 | NULL | Cr5O9 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-204.75130252 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 03:33:19 | ACr122CvNoO27To3XYZ |
| 147 | NULL | Fe6O10 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-327.62061207 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 02:33:21 | ACvFe125NoO30To3XYZ |
| 146 | NULL | Cr5O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-140.76968185 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-20 00:33:31 | ACr122CvNoO15To3XYZ |
| 145 | NULL | Cr5O6 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
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|
-156.8608158 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-19 22:33:22 | ACr122CvNoO18To3XYZ |
| 144 | NULL | Cr5O4 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-124.80795277 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-19 16:33:11 | ACr122CvNoO12To3XYZ |
| 143 | NULL | Cr4O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-128.63806867 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-19 00:33:03 | ACr119CvNoO15To3XYZ |
| 142 | NULL | Cr3O6 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
-132.35720652 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 22:33:07 | ACr116CvNoO18To3XYZ |
| 141 | NULL | Cr4O3 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-96.64150272 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 19:33:29 | ACr119CvNoO9To3XYZ |
| 140 | NULL | Cr4O4 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
{} | {} | {} | -112.62658983 | 0 | 7 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 19:29:02 | ACr8O70To3 |
| 139 | NULL | Cr3O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-116.3896704 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 09:33:14 | ACr116CvNoO15To3XYZ |
| 138 | NULL | Cr3O4 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-100.44384428 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 06:33:53 | ACr116CvNoO12To3XYZ |
| 137 | NULL | Fe6O8 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
1 :
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|
-295.73506474 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-18 00:33:07 | ACvFe125NoO24To3XYZ |
| 136 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
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|
1 :
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|
-311.72259825 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-17 22:33:52 | ACvFe122NoO27ToXYZ |
| 135 | NULL | Cr3O3 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-84.45653768 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-17 18:34:58 | ACr116CvNoO9To3XYZ |
| 134 | NULL | Cr3O2 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-68.41360793 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-17 16:33:31 | ACr9CvNoO113To3XYZ |
| 133 | NULL | Fe29H7O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
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|
-1653.0980933 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-16 18:29:14 | H21ACvFe191NoO144XYZZn3 |
| 132 | NULL | Cr2O4 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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|
-88.22140814 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-16 09:33:28 | ACr6CvNoO119To3XYZ |
| 131 | NULL | Cr2O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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|
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|
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6 :
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7 :
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|
-104.15904795 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-16 07:33:04 | ACr113CvNoO15To3XYZ |
| 130 | NULL | Fe5O8 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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{
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|
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|
1 :
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O :
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7 :
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10 :
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O :
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O :
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|
-267.68699845 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-14 02:33:08 | ACvFe122NoO24To3XYZ |
| 129 | NULL | Fe5O7 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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{
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|
1 :
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|
1 :
O :
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5 :
O :
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6 :
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8 :
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O :
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|
-251.77045821 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 21:33:22 | ACvFe15NoO128To3XYZ |
| 128 | NULL | Fe6O6 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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},
{
"atoms": [
1,
2
],
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}
]
|
1 :
type =
Fe
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|
1 :
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5 :
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7 :
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9 :
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O :
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O :
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|
-263.81802895 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 19:32:59 | ACvFe125NoO18To3XYZ |
| 127 | NULL | Fe5O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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},
{
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],
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]
|
1 :
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3 :
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2 :
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4 :
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|
1 :
Fe :
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4 :
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5 :
O :
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6 :
O :
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7 :
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8 :
Fe :
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O :
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10 :
O :
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|
-219.81333109 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 15:33:04 | ACvFe122NoO15To3XYZ |
| 126 | NULL | Fe4O7 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
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},
{
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]
|
1 :
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O
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9 :
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Fe
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2 :
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Fe
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|
1 :
Fe :
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2 :
Fe :
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3 :
O :
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O :
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6 :
O :
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7 :
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Fe :
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Fe :
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11 :
O :
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|
-223.67762051 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 14:32:58 | ACvFe119NoO21To3XYZ |
| 125 | NULL | Cr2O3 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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},
{
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1
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]
|
1 :
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Cr
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4 :
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5 :
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|
4 :
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1 :
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5 :
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|
1 :
Cr :
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O :
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O :
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4 :
O :
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5 :
Cr :
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|
-72.21171762 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 13:32:58 | ACr113CvNoO9To3XYZ |
| 124 | NULL | Cr1O1 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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1
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}
]
|
1 :
type =
Cr
wannier_magnetization =
2
2 :
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O
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0
|
1 :
type =
Cr
wannier_magnetization =
2
2 :
type =
O
wannier_magnetization =
0
|
1 :
Cr :
2.59265
2 :
O :
-0.5926589999999998
|
-28.01259828 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 10:32:57 | ACr110CvNoO3To3XYZ |
| 123 | NULL | Cr1O2 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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2
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}
]
|
1 :
type =
O
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-3
2 :
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3 :
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O
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1
|
2 :
type =
Cr
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3
3 :
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O
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0
1 :
type =
O
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|
1 :
O :
-0.6628069999999999
2 :
Cr :
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3 :
O :
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|
-43.93883925 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 09:33:04 | ACr3CvNoO113To3XYZ |
| 122 | NULL | Fe1O2 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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2
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}
]
|
1 :
type =
O
wannier_magnetization =
1
2 :
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Fe
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3
3 :
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O
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0
|
3 :
type =
O
wannier_magnetization =
1
1 :
type =
O
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-1
2 :
type =
Fe
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4
|
1 :
O :
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2 :
Fe :
3.274751
3 :
O :
0.35425400000000007
|
-59.74179691 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-13 04:33:13 | ACvFe3NoO113To3XYZ |
| 121 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]} |
[
{
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{
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2,
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11
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}
]
|
1 :
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Fe
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-5
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Fe
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5
4 :
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Fe
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5 :
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6 :
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0
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11 :
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12 :
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1 :
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|
-311.72584914 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-12 19:29:16 | ACvFe122NoO27ToXYZ |
| 120 | NULL | Fe30O47Zn2 | pbe | theory{pspw} | {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]} |
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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47 :
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O
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O
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0
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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|
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Zn :
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Fe :
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Fe :
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O :
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O :
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Fe :
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O :
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|
-1730.01090002 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-12 05:29:32 | ACvFe90NoO141ToXYZZn110 |
| 119 | NULL | Fe30H4O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
[
{
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],
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{
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],
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}
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Fe
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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O
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56 :
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O
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O
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O
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O
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O
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O
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O
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O
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O
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45 :
type =
O
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H
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H
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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Fe
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H
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H
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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H :
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Fe :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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Fe :
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Fe :
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Fe :
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O :
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O :
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O :
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O :
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O :
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O :
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Fe :
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O :
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Fe :
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O :
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O :
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Fe :
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Fe :
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O :
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O :
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O :
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H :
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H :
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83 :
H :
0.0
|
-1679.19439432 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-12 05:29:20 | H12ACvFe197NoO144To3XYZZn3 |
| 118 | NULL | Fe30O47Zn2 | pbe | theory{pspw} | {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]} |
[
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"direction": "up",
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{
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],
"direction": "down",
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}
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O
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O
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O
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O
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O
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Fe
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Fe
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Fe
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Fe
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O
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O
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O
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O
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O
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Fe
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Fe
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|
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|
-1730.01090002 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-12 05:29:08 | ACvFe90NoO141ToXYZZn110 |
| 117 | 1200008 | Ca8Fe8O20 | pbe | theory{pspw} | {"a": 5.580171465, "b": 14.499978977, "c": 5.339925107, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.580171465, 0.0, 0.0], [0.0, 14.499978977, 0.0], [0.0, 0.0, 5.339925107]]} |
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|
-552.64135812 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-11 20:29:05 | ACa24CvFe103NoO60To3XYZ |
| 116 | NULL | Fe107H1O162Zn1 | pbe | theory{pspw} | {"a": 15.267814804, "b": 15.267814804, "c": 13.930584525, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[13.222016522, -7.633907402, 0.0], [0.0, 15.267814804, 0.0], [0.0, 0.0, 13.930584525]]} |
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|
{} | {} | {} | NULL | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-11 04:29:02 | H2AFe218O324To3Zn2 |
| 115 | NULL | Fe29H7O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
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|
-1653.27282352 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 08:29:21 | H21ACvFe194NoO144To3XYZZn3 |
| 114 | NULL | Fe29H7O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
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H
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H :
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H :
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|
-1653.27282352 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 08:29:08 | H21ACvFe194NoO144To3XYZZn3 |
| 113 | NULL | Fe31H1O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
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"direction": "up",
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38 :
type =
O
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39 :
type =
O
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0
40 :
type =
O
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0
41 :
type =
Fe
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0
42 :
type =
Fe
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43 :
type =
Fe
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8
44 :
type =
Fe
wannier_magnetization =
0
45 :
type =
O
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2
46 :
type =
O
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0
47 :
type =
O
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0
49 :
type =
O
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2
50 :
type =
O
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51 :
type =
Fe
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-2
53 :
type =
Fe
wannier_magnetization =
-1
55 :
type =
O
wannier_magnetization =
0
56 :
type =
O
wannier_magnetization =
1
57 :
type =
O
wannier_magnetization =
-2
58 :
type =
O
wannier_magnetization =
-7
59 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
-4
61 :
type =
Fe
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2
62 :
type =
Fe
wannier_magnetization =
-1
63 :
type =
Fe
wannier_magnetization =
1
64 :
type =
O
wannier_magnetization =
2
65 :
type =
O
wannier_magnetization =
-2
66 :
type =
O
wannier_magnetization =
-1
67 :
type =
O
wannier_magnetization =
-3
68 :
type =
O
wannier_magnetization =
-3
69 :
type =
O
wannier_magnetization =
-4
71 :
type =
Fe
wannier_magnetization =
-10
72 :
type =
Fe
wannier_magnetization =
2
73 :
type =
Fe
wannier_magnetization =
1
77 :
type =
O
wannier_magnetization =
0
80 :
type =
Zn
wannier_magnetization =
3
81 :
type =
H
wannier_magnetization =
0
|
80 :
type =
Zn
wannier_magnetization =
0
53 :
type =
Fe
wannier_magnetization =
5
23 :
type =
Fe
wannier_magnetization =
5
13 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
62 :
type =
Fe
wannier_magnetization =
5
61 :
type =
Fe
wannier_magnetization =
5
33 :
type =
Fe
wannier_magnetization =
5
41 :
type =
Fe
wannier_magnetization =
5
51 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
72 :
type =
Fe
wannier_magnetization =
5
21 :
type =
Fe
wannier_magnetization =
5
31 :
type =
Fe
wannier_magnetization =
5
11 :
type =
Fe
wannier_magnetization =
5
70 :
type =
Fe
wannier_magnetization =
5
43 :
type =
Fe
wannier_magnetization =
5
28 :
type =
O
wannier_magnetization =
0
17 :
type =
O
wannier_magnetization =
0
78 :
type =
O
wannier_magnetization =
0
48 :
type =
O
wannier_magnetization =
0
50 :
type =
O
wannier_magnetization =
0
56 :
type =
O
wannier_magnetization =
0
26 :
type =
O
wannier_magnetization =
0
76 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
79 :
type =
O
wannier_magnetization =
0
74 :
type =
O
wannier_magnetization =
0
77 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
0
64 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
29 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
49 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
47 :
type =
O
wannier_magnetization =
0
39 :
type =
O
wannier_magnetization =
0
46 :
type =
O
wannier_magnetization =
0
66 :
type =
O
wannier_magnetization =
0
27 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
45 :
type =
O
wannier_magnetization =
0
36 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
75 :
type =
O
wannier_magnetization =
0
69 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
65 :
type =
O
wannier_magnetization =
0
55 :
type =
O
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
0
37 :
type =
O
wannier_magnetization =
0
58 :
type =
O
wannier_magnetization =
0
59 :
type =
O
wannier_magnetization =
0
35 :
type =
O
wannier_magnetization =
0
57 :
type =
O
wannier_magnetization =
0
38 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
68 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
67 :
type =
O
wannier_magnetization =
0
52 :
type =
Fe
wannier_magnetization =
-5
32 :
type =
Fe
wannier_magnetization =
-5
42 :
type =
Fe
wannier_magnetization =
-5
71 :
type =
Fe
wannier_magnetization =
-5
44 :
type =
Fe
wannier_magnetization =
-5
22 :
type =
Fe
wannier_magnetization =
-5
24 :
type =
Fe
wannier_magnetization =
-5
12 :
type =
Fe
wannier_magnetization =
-5
73 :
type =
Fe
wannier_magnetization =
-5
4 :
type =
Fe
wannier_magnetization =
-5
63 :
type =
Fe
wannier_magnetization =
-5
14 :
type =
Fe
wannier_magnetization =
-5
54 :
type =
Fe
wannier_magnetization =
-5
34 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
4.109786000000001
2 :
Fe :
-4.078314000000001
3 :
Fe :
4.143204
4 :
Fe :
-4.093748
5 :
O :
-0.009800999999999949
6 :
O :
-0.0004089999999998817
7 :
O :
0.01849899999999982
8 :
O :
-0.01083500000000015
9 :
O :
-0.010482000000000102
10 :
O :
-0.006015000000000104
11 :
Fe :
4.108047
12 :
Fe :
-4.101869000000001
13 :
Fe :
4.119119
14 :
Fe :
-4.1169649999999995
15 :
O :
0.009055000000000035
16 :
O :
0.04168700000000003
17 :
O :
0.05926600000000004
18 :
O :
0.0478679999999998
19 :
O :
0.03681599999999996
20 :
O :
0.019121000000000166
21 :
Fe :
4.1214200000000005
22 :
Fe :
-4.125319999999999
23 :
Fe :
4.079803
24 :
Fe :
-4.095409
25 :
O :
-0.003738999999999937
26 :
O :
0.01833600000000013
27 :
O :
0.0012360000000000149
28 :
O :
0.07546399999999975
29 :
O :
0.03175899999999965
30 :
O :
0.011881999999999948
31 :
Fe :
4.0963
32 :
Fe :
-4.094874000000001
33 :
Fe :
4.14663
34 :
Fe :
-4.052531
35 :
O :
0.002379000000000353
36 :
O :
0.0016369999999996665
37 :
O :
0.0005100000000002325
38 :
O :
-0.021043000000000145
39 :
O :
-0.010498000000000118
40 :
O :
-0.016707999999999945
41 :
Fe :
4.14105
42 :
Fe :
-4.122789
43 :
Fe :
4.105283
44 :
Fe :
-4.094775
45 :
O :
0.011366999999999905
46 :
O :
0.02180099999999996
47 :
O :
0.00834299999999999
48 :
O :
0.06007000000000007
49 :
O :
0.02151000000000014
50 :
O :
0.02557900000000002
51 :
Fe :
4.110945
52 :
Fe :
-4.074364
53 :
Fe :
4.124566000000001
54 :
Fe :
-4.072025
55 :
O :
0.008584000000000369
56 :
O :
0.06688699999999992
57 :
O :
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58 :
O :
-0.0105240000000002
59 :
O :
-0.013402999999999832
60 :
O :
0.005263999999999935
61 :
Fe :
4.129314
62 :
Fe :
4.110303999999999
63 :
Fe :
-4.093635
64 :
O :
0.027959000000000067
65 :
O :
0.0061549999999996885
66 :
O :
0.011616999999999766
67 :
O :
-0.036728000000000094
68 :
O :
-0.05567999999999973
69 :
O :
-0.03092000000000006
70 :
Fe :
4.142382
71 :
Fe :
-4.120266
72 :
Fe :
4.0779630000000004
73 :
Fe :
-4.117427
74 :
O :
0.02714699999999981
75 :
O :
-0.0004889999999999617
76 :
O :
0.0066869999999998875
77 :
O :
0.009363999999999706
78 :
O :
0.10137699999999983
79 :
O :
0.03110400000000002
80 :
Zn :
0.0018880000000001118
81 :
H :
0.0
|
-1705.77783377 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 07:29:45 | H3ACvFe200NoO144To3XYZZn3 |
| 112 | NULL | Fe31H1O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
[
{
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2,
4,
12,
14,
22,
24,
32,
34,
42,
44,
52,
54,
63,
71,
73,
80
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
3,
11,
13,
21,
23,
31,
33,
41,
43,
51,
53,
61,
62,
70,
72
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
|
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Fe
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Fe
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Fe
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4 :
type =
Fe
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5 :
type =
O
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6 :
type =
O
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0
7 :
type =
O
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8 :
type =
O
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0
9 :
type =
O
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O
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1
11 :
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Fe
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0
12 :
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Fe
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13 :
type =
Fe
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1
14 :
type =
Fe
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0
15 :
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O
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1
16 :
type =
O
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6
17 :
type =
O
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0
19 :
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O
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14
20 :
type =
O
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Fe
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0
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Fe
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23 :
type =
Fe
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2
24 :
type =
Fe
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-3
25 :
type =
O
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-1
26 :
type =
O
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6
27 :
type =
O
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0
28 :
type =
O
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1
30 :
type =
O
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8
31 :
type =
Fe
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32 :
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Fe
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0
33 :
type =
Fe
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34 :
type =
Fe
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1
35 :
type =
O
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4
36 :
type =
O
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37 :
type =
O
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2
38 :
type =
O
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39 :
type =
O
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0
40 :
type =
O
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0
41 :
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Fe
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0
42 :
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Fe
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43 :
type =
Fe
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8
44 :
type =
Fe
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0
45 :
type =
O
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2
46 :
type =
O
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0
47 :
type =
O
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0
49 :
type =
O
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2
50 :
type =
O
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-1
51 :
type =
Fe
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-2
53 :
type =
Fe
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55 :
type =
O
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0
56 :
type =
O
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1
57 :
type =
O
wannier_magnetization =
-2
58 :
type =
O
wannier_magnetization =
-7
59 :
type =
O
wannier_magnetization =
0
60 :
type =
O
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-4
61 :
type =
Fe
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2
62 :
type =
Fe
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-1
63 :
type =
Fe
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1
64 :
type =
O
wannier_magnetization =
2
65 :
type =
O
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-2
66 :
type =
O
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67 :
type =
O
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-3
68 :
type =
O
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-3
69 :
type =
O
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-4
71 :
type =
Fe
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-10
72 :
type =
Fe
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2
73 :
type =
Fe
wannier_magnetization =
1
77 :
type =
O
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0
80 :
type =
Zn
wannier_magnetization =
3
81 :
type =
H
wannier_magnetization =
0
|
80 :
type =
Zn
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0
53 :
type =
Fe
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5
23 :
type =
Fe
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5
13 :
type =
Fe
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5
3 :
type =
Fe
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5
62 :
type =
Fe
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5
61 :
type =
Fe
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5
33 :
type =
Fe
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5
41 :
type =
Fe
wannier_magnetization =
5
51 :
type =
Fe
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5
1 :
type =
Fe
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5
72 :
type =
Fe
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5
21 :
type =
Fe
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5
31 :
type =
Fe
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5
11 :
type =
Fe
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5
70 :
type =
Fe
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5
43 :
type =
Fe
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5
28 :
type =
O
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0
17 :
type =
O
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0
78 :
type =
O
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0
48 :
type =
O
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0
50 :
type =
O
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0
56 :
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O
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0
26 :
type =
O
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0
76 :
type =
O
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0
16 :
type =
O
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0
79 :
type =
O
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0
74 :
type =
O
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0
77 :
type =
O
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0
60 :
type =
O
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0
64 :
type =
O
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0
7 :
type =
O
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0
15 :
type =
O
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0
29 :
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O
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0
8 :
type =
O
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0
49 :
type =
O
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0
19 :
type =
O
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0
18 :
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O
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0
6 :
type =
O
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0
47 :
type =
O
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0
39 :
type =
O
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0
46 :
type =
O
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0
66 :
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O
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0
27 :
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O
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0
30 :
type =
O
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0
20 :
type =
O
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0
45 :
type =
O
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0
36 :
type =
O
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0
10 :
type =
O
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0
75 :
type =
O
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0
69 :
type =
O
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0
9 :
type =
O
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0
65 :
type =
O
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0
55 :
type =
O
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
0
37 :
type =
O
wannier_magnetization =
0
58 :
type =
O
wannier_magnetization =
0
59 :
type =
O
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0
35 :
type =
O
wannier_magnetization =
0
57 :
type =
O
wannier_magnetization =
0
38 :
type =
O
wannier_magnetization =
0
25 :
type =
O
wannier_magnetization =
0
68 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
67 :
type =
O
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0
52 :
type =
Fe
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32 :
type =
Fe
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42 :
type =
Fe
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71 :
type =
Fe
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Fe
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22 :
type =
Fe
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24 :
type =
Fe
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12 :
type =
Fe
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73 :
type =
Fe
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4 :
type =
Fe
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63 :
type =
Fe
wannier_magnetization =
-5
14 :
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|
-1705.77783377 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 07:29:33 | H3ACvFe200NoO144To3XYZZn3 |
| 111 | NULL | Fe31H1O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
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|
-1705.77783377 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 07:29:20 | H3ACvFe200NoO144To3XYZZn3 |
| 110 | NULL | Fe31H1O48Zn1 | pbe | theory{pspw} | {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]} |
[
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}
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O
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O
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38 :
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O
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O
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O
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Fe
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Fe
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43 :
type =
Fe
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44 :
type =
Fe
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0
45 :
type =
O
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2
46 :
type =
O
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0
47 :
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O
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0
49 :
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O
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50 :
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O
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51 :
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Fe
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53 :
type =
Fe
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55 :
type =
O
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0
56 :
type =
O
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1
57 :
type =
O
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-2
58 :
type =
O
wannier_magnetization =
-7
59 :
type =
O
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0
60 :
type =
O
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61 :
type =
Fe
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2
62 :
type =
Fe
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63 :
type =
Fe
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1
64 :
type =
O
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2
65 :
type =
O
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66 :
type =
O
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67 :
type =
O
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-3
68 :
type =
O
wannier_magnetization =
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69 :
type =
O
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71 :
type =
Fe
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72 :
type =
Fe
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2
73 :
type =
Fe
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1
77 :
type =
O
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0
80 :
type =
Zn
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3
81 :
type =
H
wannier_magnetization =
0
|
80 :
type =
Zn
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0
53 :
type =
Fe
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5
23 :
type =
Fe
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5
13 :
type =
Fe
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5
3 :
type =
Fe
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5
62 :
type =
Fe
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5
61 :
type =
Fe
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5
33 :
type =
Fe
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5
41 :
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Fe
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5
51 :
type =
Fe
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type =
Fe
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5
72 :
type =
Fe
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5
21 :
type =
Fe
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5
31 :
type =
Fe
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5
11 :
type =
Fe
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5
70 :
type =
Fe
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5
43 :
type =
Fe
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5
28 :
type =
O
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0
17 :
type =
O
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0
78 :
type =
O
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0
48 :
type =
O
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0
50 :
type =
O
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0
56 :
type =
O
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0
26 :
type =
O
wannier_magnetization =
0
76 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
79 :
type =
O
wannier_magnetization =
0
74 :
type =
O
wannier_magnetization =
0
77 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
0
64 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
15 :
type =
O
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0
29 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
49 :
type =
O
wannier_magnetization =
0
19 :
type =
O
wannier_magnetization =
0
18 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
47 :
type =
O
wannier_magnetization =
0
39 :
type =
O
wannier_magnetization =
0
46 :
type =
O
wannier_magnetization =
0
66 :
type =
O
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0
27 :
type =
O
wannier_magnetization =
0
30 :
type =
O
wannier_magnetization =
0
20 :
type =
O
wannier_magnetization =
0
45 :
type =
O
wannier_magnetization =
0
36 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
75 :
type =
O
wannier_magnetization =
0
69 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
65 :
type =
O
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0
55 :
type =
O
wannier_magnetization =
0
40 :
type =
O
wannier_magnetization =
0
37 :
type =
O
wannier_magnetization =
0
58 :
type =
O
wannier_magnetization =
0
59 :
type =
O
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0
35 :
type =
O
wannier_magnetization =
0
57 :
type =
O
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0
38 :
type =
O
wannier_magnetization =
0
25 :
type =
O
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0
68 :
type =
O
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0
5 :
type =
O
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0
67 :
type =
O
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0
52 :
type =
Fe
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32 :
type =
Fe
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-5
42 :
type =
Fe
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71 :
type =
Fe
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-5
44 :
type =
Fe
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22 :
type =
Fe
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-5
24 :
type =
Fe
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-5
12 :
type =
Fe
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-5
73 :
type =
Fe
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-5
4 :
type =
Fe
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63 :
type =
Fe
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-5
14 :
type =
Fe
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54 :
type =
Fe
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-5
34 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
4.109786000000001
2 :
Fe :
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3 :
Fe :
4.143204
4 :
Fe :
-4.093748
5 :
O :
-0.009800999999999949
6 :
O :
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7 :
O :
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8 :
O :
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9 :
O :
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10 :
O :
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11 :
Fe :
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12 :
Fe :
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13 :
Fe :
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14 :
Fe :
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15 :
O :
0.009055000000000035
16 :
O :
0.04168700000000003
17 :
O :
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18 :
O :
0.0478679999999998
19 :
O :
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20 :
O :
0.019121000000000166
21 :
Fe :
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22 :
Fe :
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23 :
Fe :
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24 :
Fe :
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25 :
O :
-0.003738999999999937
26 :
O :
0.01833600000000013
27 :
O :
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28 :
O :
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29 :
O :
0.03175899999999965
30 :
O :
0.011881999999999948
31 :
Fe :
4.0963
32 :
Fe :
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33 :
Fe :
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34 :
Fe :
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35 :
O :
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36 :
O :
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37 :
O :
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38 :
O :
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39 :
O :
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40 :
O :
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41 :
Fe :
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42 :
Fe :
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43 :
Fe :
4.105283
44 :
Fe :
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45 :
O :
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46 :
O :
0.02180099999999996
47 :
O :
0.00834299999999999
48 :
O :
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49 :
O :
0.02151000000000014
50 :
O :
0.02557900000000002
51 :
Fe :
4.110945
52 :
Fe :
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53 :
Fe :
4.124566000000001
54 :
Fe :
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55 :
O :
0.008584000000000369
56 :
O :
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57 :
O :
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O :
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59 :
O :
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60 :
O :
0.005263999999999935
61 :
Fe :
4.129314
62 :
Fe :
4.110303999999999
63 :
Fe :
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O :
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65 :
O :
0.0061549999999996885
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O :
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67 :
O :
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68 :
O :
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O :
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70 :
Fe :
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71 :
Fe :
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72 :
Fe :
4.0779630000000004
73 :
Fe :
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O :
0.02714699999999981
75 :
O :
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76 :
O :
0.0066869999999998875
77 :
O :
0.009363999999999706
78 :
O :
0.10137699999999983
79 :
O :
0.03110400000000002
80 :
Zn :
0.0018880000000001118
81 :
H :
0.0
|
-1705.77783377 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 07:29:08 | H3ACvFe200NoO144To3XYZZn3 |
| 109 | NULL | Al2Fe30O48 | pbe | theory{pspw} | {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]} |
[
{
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22,
24,
32,
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42,
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52,
54,
62,
64,
74
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
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3,
11,
13,
21,
23,
31,
33,
41,
43,
51,
53,
61,
63,
73
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
|
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Fe
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O
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O
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O
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O
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Fe
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Fe
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O
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O
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O
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O
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O
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Fe
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Fe
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O
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O
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28 :
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O
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29 :
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O
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O
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Fe
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Fe
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Fe
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O
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O
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37 :
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O
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40 :
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O
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41 :
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Fe
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42 :
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Fe
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Fe
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46 :
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O
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O
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O
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4
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O
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O
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Fe
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Fe
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Fe
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type =
Fe
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55 :
type =
O
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O
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O
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0
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O
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61 :
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Fe
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63 :
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Fe
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2
64 :
type =
Fe
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65 :
type =
O
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66 :
type =
O
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0
67 :
type =
O
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3
68 :
type =
O
wannier_magnetization =
1
72 :
type =
Al
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-4
73 :
type =
Fe
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10
74 :
type =
Fe
wannier_magnetization =
-10
75 :
type =
O
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5
76 :
type =
O
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9
77 :
type =
O
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7
78 :
type =
O
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0
79 :
type =
O
wannier_magnetization =
-6
80 :
type =
O
wannier_magnetization =
1
|
31 :
type =
Fe
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5
61 :
type =
Fe
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5
51 :
type =
Fe
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5
73 :
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Fe
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33 :
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Fe
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5
53 :
type =
Fe
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63 :
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Fe
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5
43 :
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Fe
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5
13 :
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Fe
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23 :
type =
Fe
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5
3 :
type =
Fe
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5
1 :
type =
Fe
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5
11 :
type =
Fe
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5
21 :
type =
Fe
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5
41 :
type =
Fe
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5
79 :
type =
O
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0
78 :
type =
O
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0
80 :
type =
O
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0
16 :
type =
O
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0
50 :
type =
O
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0
68 :
type =
O
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0
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O
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0
5 :
type =
O
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0
7 :
type =
O
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0
59 :
type =
O
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0
37 :
type =
O
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0
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O
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O
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0
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O
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O
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O
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O
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O
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0
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O
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O
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0
40 :
type =
O
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0
8 :
type =
O
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0
58 :
type =
O
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0
70 :
type =
O
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0
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O
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0
28 :
type =
O
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0
20 :
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O
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0
49 :
type =
O
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0
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O
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0
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O
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0
46 :
type =
O
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O
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0
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O
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0
55 :
type =
O
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0
9 :
type =
O
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0
6 :
type =
O
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26 :
type =
O
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0
75 :
type =
O
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0
15 :
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O
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0
57 :
type =
O
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0
47 :
type =
O
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0
77 :
type =
O
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0
35 :
type =
O
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0
66 :
type =
O
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0
76 :
type =
O
wannier_magnetization =
0
69 :
type =
O
wannier_magnetization =
0
60 :
type =
O
wannier_magnetization =
0
38 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
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52 :
type =
Fe
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62 :
type =
Fe
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32 :
type =
Fe
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14 :
type =
Fe
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-5
44 :
type =
Fe
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-5
24 :
type =
Fe
wannier_magnetization =
-5
64 :
type =
Fe
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-5
34 :
type =
Fe
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-5
54 :
type =
Fe
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74 :
type =
Fe
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22 :
type =
Fe
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type =
Fe
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12 :
type =
Fe
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2 :
type =
Fe
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|
1 :
Fe :
4.080964
2 :
Fe :
-4.079391
3 :
Fe :
4.070284
4 :
Fe :
-4.062004
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|
-1612.6783722 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 03:29:08 | AAl6CvFe191NoO144To3XYZ |
| 108 | NULL | Fe32O48 | pbe | theory{pspw} | {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]} |
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|
-1664.04335141 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-10 01:29:08 | ACvFe151NoO144To3XYZ |
| 107 | NULL | Fe4O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
-191.81863445 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-09 03:33:16 | ACvFe12NoO122To3XYZ |
| 106 | NULL | Fe3O5 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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O :
0.22796299999999992
6 :
Fe :
4.094013
7 :
O :
0.12271399999999977
8 :
O :
-0.006213999999999942
|
-163.73271005 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 23:33:00 | ACvFe113NoO15ToXYZ |
| 105 | NULL | Fe3O3 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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1
],
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},
{
"atoms": [
2,
4
],
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}
]
|
1 :
type =
Fe
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-4
2 :
type =
Fe
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4
3 :
type =
O
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4 :
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4
5 :
type =
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6 :
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0
|
2 :
type =
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4 :
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5
5 :
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O
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0
3 :
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0
6 :
type =
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wannier_magnetization =
0
1 :
type =
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|
1 :
Fe :
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2 :
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3 :
O :
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4 :
Fe :
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5 :
O :
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6 :
O :
0.05209999999999981
|
-131.85961732 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 20:33:11 | ACvFe116NoO9To3XYZ |
| 104 | 1000184 | F18Fe3Li3Mn3 | pbe | theory{pspw} | {"a": 8.68379457, "b": 8.68379457, "c": 4.656757600000001, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[7.520663524, -4.341897285, 0.0], [0.0, 8.68379457, 0.0], [0.0, 0.0, 4.656757600000001]]} |
[
{
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6
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},
{
"atoms": [
7,
8,
9
],
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}
]
|
4 :
type =
Mn
wannier_magnetization =
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5 :
type =
Mn
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-5
6 :
type =
Mn
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7 :
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Fe
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5
8 :
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5
9 :
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Fe
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10 :
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F
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0
11 :
type =
F
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12 :
type =
F
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13 :
type =
F
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0
14 :
type =
F
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15 :
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F
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0
16 :
type =
F
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0
17 :
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F
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0
18 :
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F
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0
19 :
type =
F
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0
20 :
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F
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0
21 :
type =
F
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22 :
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F
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23 :
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F
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24 :
type =
F
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25 :
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F
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26 :
type =
F
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0
27 :
type =
F
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0
|
27 :
type =
F
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0
26 :
type =
F
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0
23 :
type =
F
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0
24 :
type =
F
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0
25 :
type =
F
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0
22 :
type =
F
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0
18 :
type =
F
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0
21 :
type =
F
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0
17 :
type =
F
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0
20 :
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F
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0
19 :
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F
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16 :
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F
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10 :
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F
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13 :
type =
F
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0
12 :
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F
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15 :
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F
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0
11 :
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F
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0
14 :
type =
F
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0
7 :
type =
Fe
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5
8 :
type =
Fe
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5
9 :
type =
Fe
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5
4 :
type =
Mn
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-5
5 :
type =
Mn
wannier_magnetization =
-5
6 :
type =
Mn
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|
1 :
Li :
0.0
2 :
Li :
0.0
3 :
Li :
0.0
4 :
Mn :
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5 :
Mn :
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6 :
Mn :
-4.838794
7 :
Fe :
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8 :
Fe :
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9 :
Fe :
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10 :
F :
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11 :
F :
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12 :
F :
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13 :
F :
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14 :
F :
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15 :
F :
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16 :
F :
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17 :
F :
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18 :
F :
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19 :
F :
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20 :
F :
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21 :
F :
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22 :
F :
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23 :
F :
0.07056500000000021
24 :
F :
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25 :
F :
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26 :
F :
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27 :
F :
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|
-573.40414093 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 19:29:05 | ACvF54Fe9Li92Mn9NoTo3XYZ |
| 103 | NULL | Fe3O4 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
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1
],
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"penalty": -1.0
},
{
"atoms": [
2,
3
],
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}
]
|
1 :
type =
Fe
wannier_magnetization =
-5
2 :
type =
Fe
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4
3 :
type =
Fe
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5
4 :
type =
O
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0
5 :
type =
O
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0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
4
2 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
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0
4 :
type =
O
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0
5 :
type =
O
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0
1 :
type =
Fe
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-5
|
1 :
Fe :
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2 :
Fe :
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3 :
Fe :
3.9787049999999997
4 :
O :
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5 :
O :
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6 :
O :
0.015103999999999562
7 :
O :
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|
-147.80800541 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 18:33:20 | ACvFe116NoO12To3XYZ |
| 102 | NULL | Fe2O3 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
"atoms": [
1
],
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"penalty": -1.0
},
{
"atoms": [
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
|
1 :
type =
Fe
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-4
2 :
type =
Fe
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4
3 :
type =
O
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0
4 :
type =
O
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0
5 :
type =
O
wannier_magnetization =
0
|
2 :
type =
Fe
wannier_magnetization =
4
5 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-4
|
1 :
Fe :
-3.2535410000000002
2 :
Fe :
3.4194560000000003
3 :
O :
-0.16795399999999994
4 :
O :
0.0027930000000000454
5 :
O :
-0.0007530000000000037
|
-103.79801448 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 12:33:27 | ACvFe113NoO9To3XYZ |
| 101 | NULL | Fe2O2 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
[
{
"atoms": [
1,
2
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
}
]
|
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
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5
3 :
type =
O
wannier_magnetization =
0
4 :
type =
O
wannier_magnetization =
0
|
2 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
O
wannier_magnetization =
0
3 :
type =
O
wannier_magnetization =
0
|
1 :
Fe :
4.57827
2 :
Fe :
4.58132
3 :
O :
0.42072900000000013
4 :
O :
0.41964400000000035
|
-87.80761542 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 10:33:37 | ACvFe113NoO6To3XYZ |
| 100 | 1011030 | Cr16Ni8O32 | pbe | theory{pspw} | {"a": 8.299082891, "b": 8.299082891, "c": 8.299082891, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[8.299082891, 0.0, 0.0], [0.0, 8.299082891, 0.0], [0.0, 0.0, 8.299082891]]} |
[
{
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4,
5,
6,
7,
8,
9,
13,
16,
18,
19,
21
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},
{
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2,
10,
11,
12,
14,
15,
17,
20,
22,
23,
24
],
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}
]
|
1 :
type =
Ni
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2 :
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Ni
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2
3 :
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Ni
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-2
4 :
type =
Ni
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-2
5 :
type =
Ni
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-2
6 :
type =
Ni
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-2
7 :
type =
Ni
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-2
8 :
type =
Ni
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-2
9 :
type =
Cr
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10 :
type =
Cr
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3
11 :
type =
Cr
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3
12 :
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Cr
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3
13 :
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Cr
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14 :
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Cr
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15 :
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Cr
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16 :
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Cr
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17 :
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Cr
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18 :
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Cr
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19 :
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Cr
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20 :
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Cr
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3
21 :
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Cr
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22 :
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Cr
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3
23 :
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Cr
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3
24 :
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Cr
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3
25 :
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O
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26 :
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O
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0
27 :
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O
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28 :
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O
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29 :
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O
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30 :
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O
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31 :
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O
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32 :
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O
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33 :
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O
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34 :
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O
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35 :
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O
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36 :
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O
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37 :
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O
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38 :
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O
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39 :
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O
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40 :
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O
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41 :
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O
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42 :
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O
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O
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44 :
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O
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46 :
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47 :
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O
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48 :
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O
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49 :
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O
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50 :
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O
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51 :
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O
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52 :
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O
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53 :
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O
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54 :
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O
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0
55 :
type =
O
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0
56 :
type =
O
wannier_magnetization =
0
|
2 :
type =
Ni
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2
8 :
type =
Ni
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-2
4 :
type =
Ni
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5 :
type =
Ni
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-2
3 :
type =
Ni
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1 :
type =
Ni
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-2
6 :
type =
Ni
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-2
7 :
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Ni
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23 :
type =
Cr
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3
24 :
type =
Cr
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3
12 :
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Cr
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3
17 :
type =
Cr
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3
11 :
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Cr
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3
38 :
type =
O
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0
52 :
type =
O
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0
14 :
type =
Cr
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3
25 :
type =
O
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0
20 :
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Cr
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3
15 :
type =
Cr
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3
10 :
type =
Cr
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3
48 :
type =
O
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0
27 :
type =
O
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0
49 :
type =
O
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0
54 :
type =
O
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0
47 :
type =
O
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0
22 :
type =
Cr
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3
40 :
type =
O
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0
36 :
type =
O
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0
28 :
type =
O
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0
43 :
type =
O
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0
29 :
type =
O
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0
45 :
type =
O
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0
41 :
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O
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0
46 :
type =
O
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0
31 :
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O
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0
32 :
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O
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0
30 :
type =
O
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0
39 :
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O
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0
37 :
type =
O
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0
44 :
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O
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0
35 :
type =
O
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0
34 :
type =
O
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0
55 :
type =
O
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0
53 :
type =
O
wannier_magnetization =
0
51 :
type =
O
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0
56 :
type =
O
wannier_magnetization =
0
26 :
type =
O
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0
50 :
type =
O
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0
42 :
type =
O
wannier_magnetization =
0
33 :
type =
O
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0
19 :
type =
Cr
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-3
13 :
type =
Cr
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-3
21 :
type =
Cr
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-3
16 :
type =
Cr
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-3
18 :
type =
Cr
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-3
9 :
type =
Cr
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-3
|
1 :
Ni :
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2 :
Ni :
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3 :
Ni :
-1.5399780000000005
4 :
Ni :
-1.5490680000000001
5 :
Ni :
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6 :
Ni :
-1.5480889999999996
7 :
Ni :
-1.5156200000000002
8 :
Ni :
-1.5468889999999997
9 :
Cr :
-3.188772
10 :
Cr :
3.174779
11 :
Cr :
3.18406
12 :
Cr :
3.1385769999999997
13 :
Cr :
-3.234042
14 :
Cr :
3.146845
15 :
Cr :
3.1327130000000003
16 :
Cr :
-3.182747
17 :
Cr :
3.1962859999999997
18 :
Cr :
-3.2344209999999998
19 :
Cr :
-3.253266
20 :
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|
-1050.38559207 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 05:29:07 | ACr48CvNi131NoO96To3XYZ |
| 99 | NULL | Cu16Rb4S12 | pbe | theory{pspw} | {"a": 7.856161742, "b": 7.856161742, "c": 9.42993414, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.856161742, 0.0, 0.0], [0.0, 7.856161742, 0.0], [0.0, 0.0, 9.42993414]]} |
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|
-1060.46120349 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-08 02:29:08 | ACu48CvNoRb12S143To3XYZ |
| 98 | NULL | Al3Fe9O18 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
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|
-546.64613087 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-07 09:29:04 | AAl9CvFe134NoO54To3XYZ |
| 97 | NULL | Fe16S16 | pbe | theory{pspw} | {"a": 7.347093468000001, "b": 7.347093468000001, "c": 10.065475717, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.347093468000001, 0.0, 0.0], [0.0, 7.347093468000001, 0.0], [0.0, 0.0, 10.065475717]]} |
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|
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|
-612.99540088 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-06 22:49:18 | ACvFe77NoS48To3XYZ |
| 96 | NULL | Co2Fe2O5S1 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
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|
1 :
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Fe
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|
1 :
Fe :
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5 :
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|
-216.10309479 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-06 20:53:18 | ACo6CvFe113NoO15S3To3XYZ |
| 95 | NULL | Cr1Fe3H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
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|
1 :
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|
-226.47171642 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-06 20:53:09 | H12ACr3CvFe116NoO24To3XYZ |
| 94 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
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|
1 :
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|
-242.20844986 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-06 20:26:45 | H12ACvFe89NoO24To3XYZ |
| 93 | NULL | Fe55 | lda | theory{pspw} | {"a": 0.529177, "b": 0.529177, "c": 0.529177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[0.529177, 0.0, 0.0], [0.0, 0.529177, 0.0], [0.0, 0.0, 0.529177]]} |
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}
]
|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-05 03:29:06 | AFe110If |
| 92 | NULL | Co4Fe9 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
[
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|
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|
1 :
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|
-391.46334362 | 0 | 15 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 23:29:10 | ACo12CvFe64NoTo3XYZ |
| 91 | NULL | Cr1Fe2O4Zn1 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
[
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|
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|
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|
1 :
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O :
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|
-200.88759527 | 0 | 3 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 18:29:10 | ACr3CvFe113NoO12To3XYZZn3 |
| 90 | NULL | Al1Fe3O6 | pbe | theory{pspw} | {"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]} |
[
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]
|
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|
1 :
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O :
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|
-181.93006473 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 13:29:15 | AAl3CvFe116NoO18To3XYZ |
| 89 | NULL | Fe2O6Si4 | pbe | theory{pspw} | {"a": 4.91605433, "b": 4.91605433, "c": 5.405543055, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.257228965, -2.458027165, 0.0], [0.0, 4.91605433, 0.0], [0.0, 0.0, 5.405543055]]} |
[
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]
|
1 :
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|
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|
1 :
Fe :
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5 :
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Fe :
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|
-167.92626375 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 12:29:04 | ACvFe113NoO18Si12To3XYZ |
| 88 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]} |
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|
-311.7208085 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 00:29:51 | ACvFe122NoO27ToXYZ |
| 87 | NULL | Fe4O4S2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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|
-196.32987822 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 00:29:32 | ACvFe119NoO12S6To3XYZ |
| 86 | NULL | Fe4O4Se2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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|
-198.34979835 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-04 00:29:10 | ACvFe119NoO12Se6To3XYZ |
| 85 | NULL | Fe10O18S2 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
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|
-588.3450489 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot-pspw:energy
|
2026-04-03 10:29:05 | ACvFe138NoO54S6To3XYZ |
| 84 | NULL | C1H4 | lda | theory{pspw} | {"a": 5.29177, "b": 5.29177, "c": 5.29177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.29177, 0.0, 0.0], [0.0, 5.29177, 0.0], [0.0, 0.0, 5.29177]]} |
[
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|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-03 03:29:02 | C2H8A |
| 83 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 20.014532494, "b": 20.015061671, "c": 20.989276528, "alpha": 90.067, "beta": 89.973, "gamma": 90.106, "lattice_vectors": [[20.014532494, 0.0, 0.0], [-0.03704239, 20.015061671, 0.0], [0.009525186, -0.024871319, 20.988747350999997]]} |
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|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-03 01:29:02 | AFe16O18To3 |
| 82 | NULL | Fe3H5O6Si1 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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|
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|
-186.80508521 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-03 00:29:10 | H15ACvFe9NoO18Si110To3XYZ |
| 81 | NULL | Fe4O4Se2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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-5
|
1 :
Fe :
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O :
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4 :
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|
-198.34979989 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 23:29:10 | ACvFe119NoO12Se6To3XYZ |
| 80 | NULL | Fe4H2O6 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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{
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]
|
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|
1 :
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|
-208.95063575 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 21:29:09 | H6ACvFe119NoO18To3XYZ |
| 79 | NULL | Fe4O4S2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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{
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|
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|
1 :
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|
-196.32668077 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 20:29:10 | ACvFe119NoO12S6To3XYZ |
| 78 | NULL | Fe4H4O6S2 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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]
|
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|
1 :
Fe :
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O :
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|
-230.66589064 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 19:18:18 | H12ACvFe119NoO18S6To3XYZ |
| 77 | NULL | Fe3H1O2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
[
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|
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6 :
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|
3 :
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|
1 :
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O :
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O :
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H :
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Fe :
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|
-116.40002178 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 19:05:38 | H3ACvFe116NoO6To3XYZ |
| 76 | NULL | Fe3H1O2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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]
|
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|
3 :
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|
1 :
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O :
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H :
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Fe :
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|
-116.40001483 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 15:29:10 | H3ACvFe116NoO6To3XYZ |
| 75 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
[
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|
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|
1 :
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|
-208.01161201 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 14:29:03 | ACvFe101NoO18To3XYZ |
| 74 | 9006316 | Fe24O32 | pbe | theory{pspw} | {"a": 8.329775157, "b": 8.329775157, "c": 8.329775157, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[8.329775157, 0.0, 0.0], [0.0, 8.329775157, 0.0], [0.0, 0.0, 8.329775157]]} |
[
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|
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Fe
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|
-1184.20436268 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 10:29:08 | ACvFe179NoO96To3XYZ |
| 73 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]} |
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|
-311.72081829 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 07:30:44 | ACvFe125NoO27To3XYZ |
| 72 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]} |
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|
-311.72081829 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 07:30:09 | ACvFe125NoO27To3XYZ |
| 71 | NULL | Fe6O9 | pbe | theory{pspw} | {"a": 15.000051242, "b": 15.000051242, "c": 15.000051242, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[15.000051242, 0.0, 0.0], [0.0, 15.000051242, 0.0], [0.0, 0.0, 15.000051242]]} |
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|
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|
-311.72081829 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 07:29:34 | ACvFe125NoO27To3XYZ |
| 70 | NULL | Fe3H1O2 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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|
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|
-116.40001919 | 0 | 6 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 02:29:10 | H3ACvFe116NoO6To3XYZ |
| 69 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
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|
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|
-208.01160978 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 01:21:50 | ACvFe45NoO18To3XYZ |
| 68 | NULL | C1H4 | lda | theory{pspw} | {"a": 5.29177, "b": 5.29177, "c": 5.29177, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.29177, 0.0, 0.0], [0.0, 5.29177, 0.0], [0.0, 0.0, 5.29177]]} |
[
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}
]
|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 01:16:26 | C2H8A |
| 67 | NULL | Fe3O5 | pbe | theory{pspw} | {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]} |
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-163.74079998 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-02 00:41:00 | ACvFe9NoO122To3XYZ |
| 66 | NULL | Fe3O5 | pbe | theory{pspw} | {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]} |
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|
{} | {} | {} | -163.73400107 | 0 | 5 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-01 21:10:14 | AFe6O27To3 |
| 65 | NULL | Fe22H24O48Yb2 | pbe | theory{pspw} | {"a": 10.066534071, "b": 9.155291277, "c": 9.203975561, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[10.066534071, 0.0, 0.0], [0.0, 9.155291277, 0.0], [0.0, 0.0, 9.203975561]]} |
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|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-01 21:10:12 | H48AFe48O96To3Yb4 |
| 64 | NULL | Fe10O17S2Se1 | pbe | theory{pspw} | {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]} |
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|
{} | {} | {} | NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-01 12:29:02 | AFe25O34S4Se2To3 |
| 63 | NULL | C1H5N1 | pbe | theory{pspw} | {"a": 9.999857769, "b": 9.999857769, "c": 9.999857769, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.999857769, 0.0, 0.0], [0.0, 9.999857769, 0.0], [0.0, 0.0, 9.999857769]]} |
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-18.63553694 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-04-01 09:29:09 | C110H15ACvN3NoTo3XYZ |
| 62 | NULL | Ba4Fe2H2O18V4 | pbe | theory{pspw} | {"a": 9.120894772, "b": 6.142157439, "c": 7.838169724, "alpha": 90.0, "beta": 112.88, "gamma": 90.0, "lattice_vectors": [[9.120894772, 0.0, 0.0], [0.0, 6.142157439, 0.0], [-3.047530343, 0.0, 7.221149342]]} |
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|
-445.43292938 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-03-06 10:29:06 | H6ABa85CvFe6NoO54To3V12XYZ |
| 61 | NULL | B4Fe4Mg4O16 | pbe | theory{pspw} | {"a": 9.245780544, "b": 3.092510388, "c": 9.383895741, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.245780544, 0.0, 0.0], [0.0, 3.092510388, 0.0], [0.0, 0.0, 9.383895741]]} |
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|
-383.99788092 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-03-06 00:29:04 | AB71CvFe12Mg12NoO48To3XYZ |
| 60 | NULL | Ba2Co2O6 | pbe | theory{pspw} | {"a": 5.784962964, "b": 5.784962964, "c": 5.784962964, "alpha": 60.0, "beta": 60.0, "gamma": 60.0, "lattice_vectors": [[5.009718659000001, 2.892481482, 0.0], [0.0, 5.784962964, 0.0], [1.670082612, 2.892481482, 4.723433902]]} |
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|
-201.47343787 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-03-04 01:29:04 | ABa6Co113CvNoO18To3XYZ |
| 59 | NULL | Co1O6Sr2W1 | pbe | theory{pspw} | {"a": 5.59340089, "b": 5.59340089, "c": 5.59340089, "alpha": 60.0, "beta": 60.0, "gamma": 60.0, "lattice_vectors": [[4.844086258, 2.796700445, 0.0], [0.0, 5.59340089, 0.0], [1.614519027, 2.796700445, 4.566797510000001]]} |
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|
-184.15561755 | 0 | 2 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-03-04 00:29:04 | ACo110CvNoO18Sr6To3W3XYZ |
| 58 | NULL | Fe2S4 | pbe | theory{pspw} | {"a": 4.436090791, "b": 5.414009887, "c": 3.380911853, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[4.436090791, 0.0, 0.0], [0.0, 5.414009887, 0.0], [0.0, 0.0, 3.380911853]]} |
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1 :
Fe :
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|
-97.12036592 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-03-03 22:29:03 | ACvFe97NoS12To3XYZ |
| 57 | 1525965 | Fe4Ni4O20P4 | pbe | theory{pspw} | {"a": 7.1883403679999995, "b": 6.39245816, "c": 7.484679488, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[7.1883403679999995, 0.0, 0.0], [0.0, 6.39245816, 0.0], [0.0, 0.0, 7.484679488]]} |
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|
-629.93621606 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-27 07:29:06 | ACvFe12Ni12NoO167P12To3XYZ |
| 56 | 1000227 | F10Fe2H8Mn2O4 | pbe | theory{pspw} | {"a": 7.439170266, "b": 7.439170266, "c": 7.439170266, "alpha": 118.89, "beta": 85.775, "gamma": 126.195, "lattice_vectors": [[6.003513065000001, -4.393227454, 0.0], [0.0, 7.439170266, 0.0], [-1.951075599, -3.5941701839999998, 6.214125511000001]]} |
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|
-401.35400798 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 22:29:05 | H24ACvF30Fe6Mn113NoO12To3XYZ |
| 55 | 1000227 | F10Fe2H8Mn2O4 | pbe | theory{pspw} | {"a": 7.439170266, "b": 7.439170266, "c": 7.439170266, "alpha": 118.89, "beta": 85.775, "gamma": 126.195, "lattice_vectors": [[6.003513065000001, -4.393227454, 0.0], [0.0, 7.439170266, 0.0], [-1.951075599, -3.5941701839999998, 6.214125511000001]]} |
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|
-401.35400798 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 21:45:10 | H24ACvF30Fe6Mn113NoO12To3XYZ |
| 54 | 1000406 | F10Fe4H8O4 | pbe | theory{pspw} | {"a": 7.396836106, "b": 7.396836106, "c": 7.396836106, "alpha": 119.346, "beta": 84.74, "gamma": 126.983, "lattice_vectors": [[5.908790382, -4.449849393, 0.0], [0.0, 7.396836106, 0.0], [-1.8812242350000001, -3.625391627, 6.167028758]]} |
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|
-423.11832037 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 20:29:04 | H24ACvF30Fe119NoO12To3XYZ |
| 53 | NULL | Fe2O2 | pbe | theory{pspw} | {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]} |
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|
{} | {} | {} | NULL | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 19:53:20 | AFe6O4To |
| 52 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
-242.07096754 | 0 | 21 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 19:29:14 | H12ACvFe117NoO24To3XYZ |
| 51 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
-242.20844905 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 19:29:05 | H12ACvFe113NoO24To3XYZ |
| 50 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
-242.07096754 | 0 | 21 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 19:14:28 | H12ACvFe117NoO24To3XYZ |
| 49 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} |
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|
-242.20844905 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 19:10:24 | H12ACvFe113NoO24To3XYZ |
| 48 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]} |
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|
-207.76162067 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 15:29:17 | ACvFe119NoO18To3XYZ |
| 47 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 12.000146829, "b": 12.000146829, "c": 12.000146829, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[12.000146829, 0.0, 0.0], [0.0, 12.000146829, 0.0], [0.0, 0.0, 12.000146829]]} |
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|
-207.77337623 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-25 08:29:16 | ACvFe119NoO18To3XYZ |
| 46 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
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}
]
|
2 :
type =
Fe
wannier_magnetization =
10
3 :
type =
Fe
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0
4 :
type =
Fe
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0
5 :
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O
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6 :
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O
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9 :
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O
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10 :
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O
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|
3 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
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5
4 :
type =
Fe
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5
7 :
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O
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O
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8 :
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10 :
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9 :
type =
O
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1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
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2 :
Fe :
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3 :
Fe :
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4 :
Fe :
3.7853939999999997
5 :
O :
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6 :
O :
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7 :
O :
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8 :
O :
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9 :
O :
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10 :
O :
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|
-207.99926917 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 02:29:11 | ACvFe61NoO18To3XYZ |
| 45 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
[
{
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3,
4
],
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"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
|
1 :
type =
Fe
wannier_magnetization =
0
2 :
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Fe
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0
3 :
type =
Fe
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0
4 :
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Fe
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O
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9 :
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O
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10 :
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O
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1
|
2 :
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Fe
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Fe
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5
8 :
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O
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O
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0
6 :
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O
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4 :
type =
Fe
wannier_magnetization =
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3 :
type =
Fe
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-5
|
1 :
Fe :
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Fe :
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3 :
Fe :
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4 :
Fe :
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5 :
O :
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6 :
O :
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7 :
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8 :
O :
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9 :
O :
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10 :
O :
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|
-208.01161138 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 02:29:03 | ACvFe64NoO18XYZ |
| 44 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} |
[
{
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3,
4
],
"direction": "up",
"orbital": "d",
"penalty": -1.0
},
{
"atoms": [
1,
2
],
"direction": "down",
"orbital": "d",
"penalty": -1.0
}
]
|
1 :
type =
Fe
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0
2 :
type =
Fe
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0
3 :
type =
Fe
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0
4 :
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Fe
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5 :
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O
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6 :
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O
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O
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0
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O
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9 :
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O
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0
10 :
type =
O
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1
|
2 :
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Fe
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5
1 :
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Fe
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5
8 :
type =
O
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0
10 :
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O
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0
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O
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7 :
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O
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type =
O
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0
6 :
type =
O
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0
4 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
3.838732
2 :
Fe :
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3 :
Fe :
-3.838732
4 :
Fe :
-3.8496289999999993
5 :
O :
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6 :
O :
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7 :
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8 :
O :
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9 :
O :
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10 :
O :
0.02760100000000021
|
-208.01161138 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 02:13:23 | ACvFe64NoO18XYZ |
| 43 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
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0
6 :
type =
O
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0
7 :
type =
O
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0
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
|
2 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
8 :
type =
O
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0
10 :
type =
O
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0
9 :
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O
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0
7 :
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O
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0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
3.838732
2 :
Fe :
3.8496289999999993
3 :
Fe :
-3.838732
4 :
Fe :
-3.8496289999999993
5 :
O :
-0.02760100000000021
6 :
O :
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7 :
O :
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8 :
O :
0.02760100000000021
9 :
O :
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10 :
O :
0.02760100000000021
|
-208.01161138 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 02:10:00 | ACvFe64NoO18XYZ |
| 42 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
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0
3 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
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0
5 :
type =
O
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0
6 :
type =
O
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0
7 :
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O
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0
8 :
type =
O
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-1
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
|
2 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
8 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
9 :
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O
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0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
3.838732
2 :
Fe :
3.8496289999999993
3 :
Fe :
-3.838732
4 :
Fe :
-3.8496289999999993
5 :
O :
-0.02760100000000021
6 :
O :
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7 :
O :
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8 :
O :
0.02760100000000021
9 :
O :
0.02760000000000007
10 :
O :
0.02760100000000021
|
-208.01161138 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 02:07:37 | ACvFe64NoO18XYZ |
| 41 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
-1
7 :
type =
O
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0
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
1
|
4 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
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0
7 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.840577
2 :
Fe :
-3.850561
3 :
Fe :
3.8405760000000004
4 :
Fe :
3.850561
5 :
O :
0.028319000000000205
6 :
O :
0.0283199999999999
7 :
O :
0.028322999999999876
8 :
O :
-0.028321999999999736
9 :
O :
-0.02832100000000004
10 :
O :
-0.028318000000000065
|
-208.01161222 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 01:29:03 | ACvFe93NoO18To3XYZ |
| 40 | 9000139 | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
-1
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
1
|
4 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
6 :
type =
O
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0
5 :
type =
O
wannier_magnetization =
0
7 :
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O
wannier_magnetization =
0
9 :
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O
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0
8 :
type =
O
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0
10 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.840577
2 :
Fe :
-3.850561
3 :
Fe :
3.8405760000000004
4 :
Fe :
3.850561
5 :
O :
0.028319000000000205
6 :
O :
0.0283199999999999
7 :
O :
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8 :
O :
-0.028321999999999736
9 :
O :
-0.02832100000000004
10 :
O :
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|
-208.01161222 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-21 01:06:55 | ACvFe93NoO18To3XYZ |
| 39 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
12 :
type =
O
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0
10 :
type =
O
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0
11 :
type =
O
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0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
|
1 :
Fe :
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2 :
Fe :
4.372844000000001
3 :
Fe :
4.372844000000001
4 :
Fe :
4.372844000000001
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
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10 :
O :
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11 :
O :
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12 :
O :
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13 :
O :
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14 :
O :
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15 :
O :
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16 :
O :
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|
-242.07096727 | 0 | 21 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 23:29:05 | H12ACvFe78NoO24XYZ |
| 38 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
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0
8 :
type =
H
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0
9 :
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O
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0
10 :
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O
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0
11 :
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O
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0
12 :
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O
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-1
13 :
type =
O
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0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
4
10 :
type =
O
wannier_magnetization =
0
14 :
type =
O
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1
1 :
type =
Fe
wannier_magnetization =
-1
9 :
type =
O
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0
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O
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O
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-1
5 :
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H
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7 :
type =
H
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-1
|
1 :
Fe :
-1.092381
2 :
Fe :
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Fe :
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Fe :
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H :
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O :
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|
-242.17491266 | 0 | 11 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 07:29:04 | H12ACvFe119NoO24To3XYZ |
| 37 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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2
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Fe
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1
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Fe
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-1
4 :
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Fe
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H
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0
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H
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H
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O
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15 :
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O
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16 :
type =
O
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0
|
2 :
type =
Fe
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1 :
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Fe
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3
11 :
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O
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0
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13 :
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14 :
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O
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O
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O
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10 :
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O
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0
9 :
type =
O
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1
3 :
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Fe
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4 :
type =
Fe
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-3
6 :
type =
H
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0
5 :
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H
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7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
|
1 :
Fe :
2.0932389999999996
2 :
Fe :
2.0932389999999996
3 :
Fe :
-2.0932399999999998
4 :
Fe :
-2.0932399999999998
5 :
H :
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H :
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H :
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O :
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|
-242.2034239 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 05:29:55 | H12ACvFe113NoO24To3XYZ |
| 36 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
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2
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Fe
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1
3 :
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Fe
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-1
4 :
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Fe
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-2
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H
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0
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H
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7 :
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H
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8 :
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H
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O
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15 :
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O
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16 :
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O
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0
|
2 :
type =
Fe
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1 :
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Fe
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3
11 :
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O
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0
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O
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O
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O
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O
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10 :
type =
O
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0
9 :
type =
O
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1
3 :
type =
Fe
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4 :
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Fe
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-3
6 :
type =
H
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0
5 :
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H
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7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
|
1 :
Fe :
2.0932389999999996
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Fe :
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4 :
Fe :
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5 :
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16 :
O :
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|
-242.2034239 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 05:29:05 | H12ACvFe113NoO24To3XYZ |
| 35 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
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-3
3 :
type =
Fe
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-3
4 :
type =
Fe
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3
5 :
type =
H
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0
6 :
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H
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7 :
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H
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8 :
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H
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O
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11 :
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O
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O
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15 :
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O
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0
16 :
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O
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0
|
4 :
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Fe
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1
1 :
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Fe
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O
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O
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O
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O
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12 :
type =
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9 :
type =
O
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1
3 :
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Fe
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2 :
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Fe
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-1
8 :
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H
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0
5 :
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7 :
type =
H
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6 :
type =
H
wannier_magnetization =
0
|
1 :
Fe :
1.938945
2 :
Fe :
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3 :
Fe :
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4 :
Fe :
1.938945
5 :
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0.0
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0.0
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9 :
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O :
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O :
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|
-242.20844985 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 04:02:49 | H12ACvFe83NoO24To3XYZ |
| 34 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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3
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Fe
wannier_magnetization =
-3
3 :
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Fe
wannier_magnetization =
-3
4 :
type =
Fe
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3
5 :
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H
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0
6 :
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H
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H
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H
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O
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O
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16 :
type =
O
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0
|
4 :
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Fe
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1
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2
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O
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O
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H
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6 :
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H
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|
1 :
Fe :
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Fe :
-1.938945
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Fe :
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Fe :
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5 :
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O :
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|
-242.20844985 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:58:09 | H12ACvFe83NoO24To3XYZ |
| 33 | 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
3
2 :
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Fe
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-3
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
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3
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H
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0
6 :
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H
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0
7 :
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H
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H
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O
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O
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|
4 :
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Fe
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O
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O
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1
3 :
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-2
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Fe
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8 :
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H
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6 :
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H
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|
1 :
Fe :
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Fe :
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|
-242.2084503173828 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:52:14 | H12ACvFe83NoO24To3XYZ |
| 32 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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3
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Fe
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-3
3 :
type =
Fe
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-3
4 :
type =
Fe
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3
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H
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15 :
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O
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O
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|
4 :
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Fe
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O
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6 :
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H
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|
1 :
Fe :
1.938945
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Fe :
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5 :
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15 :
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16 :
O :
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|
-242.2084503173828 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:45:11 | H12ACvFe83NoO24To3XYZ |
| 31 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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Fe
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|
4 :
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1
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|
1 :
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|
-242.2084503173828 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:37:02 | H12ACvFe83NoO24To3XYZ |
| 30 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
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3
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type =
Fe
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-3
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Fe
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0
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O
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O
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|
4 :
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Fe
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|
1 :
Fe :
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|
NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:30:00 | H12ACvFe83NoO24To3XYZ |
| 29 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
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3
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Fe
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Fe
wannier_magnetization =
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|
1 :
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|
NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:29:05 | H12ACvFe83NoO24To3XYZ |
| 28 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
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3
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Fe
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-3
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Fe
wannier_magnetization =
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3
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0
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|
1 :
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|
NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:29:00 | H12ACvFe83NoO24To3XYZ |
| 27 | - 9002158 | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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Fe
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-3
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Fe
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3
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4 :
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|
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|
NULL | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-20 03:24:05 | H12ACvFe83NoO24To3XYZ |
| 26 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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1
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Fe
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|
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|
1 :
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|
-228.90928649902344 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-19 21:29:05 | H12ACvFe113NoO24To3XYZ |
| 25 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
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Fe
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5
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5
3 :
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Fe
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4 :
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Fe
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O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
1 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
|
1 :
Fe :
4.3734459999999995
2 :
Fe :
4.3734459999999995
3 :
Fe :
4.3734459999999995
4 :
Fe :
4.3734459999999995
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
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10 :
O :
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11 :
O :
0.4487359999999998
12 :
O :
0.4487359999999998
13 :
O :
0.17783099999999985
14 :
O :
0.1778360000000001
15 :
O :
0.1778360000000001
16 :
O :
0.17783099999999985
|
-228.93209838867188 | 0 | 21 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-17 22:43:22 | H12ACvFe83NoO24To3XYZ |
| 24 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
-1
2 :
type =
Fe
wannier_magnetization =
4
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
-1
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
5
2 :
type =
Fe
wannier_magnetization =
4
10 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
1
1 :
type =
Fe
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
1
12 :
type =
O
wannier_magnetization =
-1
13 :
type =
O
wannier_magnetization =
1
11 :
type =
O
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
-1
5 :
type =
H
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
-1
|
1 :
Fe :
-1.092381
2 :
Fe :
3.231296
3 :
Fe :
3.1424480000000004
4 :
Fe :
4.319541999999999
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
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10 :
O :
0.42625599999999997
11 :
O :
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12 :
O :
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13 :
O :
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14 :
O :
0.14766100000000026
15 :
O :
0.057390000000000274
16 :
O :
-0.00927699999999998
|
-228.91635131835938 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-17 02:29:04 | H12ACvFe119NoO24To3XYZ |
| 23 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
2
12 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
-2
1 :
type =
Fe
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
|
1 :
Fe :
-1.940667
2 :
Fe :
1.940667
3 :
Fe :
1.940667
4 :
Fe :
-1.940667
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
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10 :
O :
-0.06074899999999994
11 :
O :
-0.06074899999999994
12 :
O :
0.06074899999999994
13 :
O :
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14 :
O :
0.035600000000000076
15 :
O :
0.035600000000000076
16 :
O :
-0.035600000000000076
|
-228.90966796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-16 23:37:58 | H12ACvFe77NoO24To3XYZ |
| 22 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} |
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Fe
wannier_magnetization =
3
3 :
type =
Fe
wannier_magnetization =
3
4 :
type =
Fe
wannier_magnetization =
-3
5 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
7 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
12 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
1
2 :
type =
Fe
wannier_magnetization =
2
12 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
0
14 :
type =
O
wannier_magnetization =
0
15 :
type =
O
wannier_magnetization =
0
16 :
type =
O
wannier_magnetization =
0
13 :
type =
O
wannier_magnetization =
0
11 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
-2
1 :
type =
Fe
wannier_magnetization =
-1
7 :
type =
H
wannier_magnetization =
0
6 :
type =
H
wannier_magnetization =
0
8 :
type =
H
wannier_magnetization =
0
5 :
type =
H
wannier_magnetization =
0
|
1 :
Fe :
-1.940667
2 :
Fe :
1.940667
3 :
Fe :
1.940667
4 :
Fe :
-1.940667
5 :
H :
0.0
6 :
H :
0.0
7 :
H :
0.0
8 :
H :
0.0
9 :
O :
0.06074899999999994
10 :
O :
-0.06074899999999994
11 :
O :
-0.06074899999999994
12 :
O :
0.06074899999999994
13 :
O :
-0.035600000000000076
14 :
O :
0.035600000000000076
15 :
O :
0.035600000000000076
16 :
O :
-0.035600000000000076
|
-228.90966796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2026-02-16 23:29:06 | H12ACvFe77NoO24To3XYZ |
| 21 | NULL | Fe4H4O8 | pbe | theory{pspw} | {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]} | {} | {} | {} | {} | -228.9093017578125 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-11-06 03:29:02 | H8AFe37O16To3 |
| 20 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
3
2 :
type =
Fe
wannier_magnetization =
-10
3 :
type =
Fe
wannier_magnetization =
-3
4 :
type =
Fe
wannier_magnetization =
10
5 :
type =
O
wannier_magnetization =
-3
6 :
type =
O
wannier_magnetization =
-4
7 :
type =
O
wannier_magnetization =
-2
8 :
type =
O
wannier_magnetization =
4
9 :
type =
O
wannier_magnetization =
3
10 :
type =
O
wannier_magnetization =
2
|
4 :
type =
Fe
wannier_magnetization =
5
1 :
type =
Fe
wannier_magnetization =
5
9 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
3.55376
2 :
Fe :
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3 :
Fe :
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4 :
Fe :
3.558669
5 :
O :
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6 :
O :
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7 :
O :
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O :
0.0018880000000001118
9 :
O :
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10 :
O :
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|
-195.3211212158203 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-16 23:05:22 | ACvFe57NoO18To3XYZ |
| 19 | NULL | Al1Fe3O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
2 :
type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
2
4 :
type =
Fe
wannier_magnetization =
1
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
-1
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
-1
10 :
type =
O
wannier_magnetization =
0
|
3 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Al :
0.0
2 :
Fe :
-4.024411
3 :
Fe :
3.8016609999999997
4 :
Fe :
1.5728929999999997
5 :
O :
-0.0619679999999998
6 :
O :
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7 :
O :
-0.029843000000000064
8 :
O :
-0.0833689999999998
9 :
O :
-0.06813899999999995
10 :
O :
-0.07111
|
-171.30401611328125 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-15 21:41:24 | AAl90CvFe9NoO18To3XYZ |
| 18 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
2 :
type =
Fe
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0
3 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
2
6 :
type =
O
wannier_magnetization =
-2
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
-2
10 :
type =
O
wannier_magnetization =
2
|
2 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
3 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.853425
2 :
Fe :
3.8583110000000005
3 :
Fe :
-3.853425
4 :
Fe :
3.8583110000000005
5 :
O :
-0.0016169999999999796
6 :
O :
-0.0016169999999999796
7 :
O :
-0.0016169999999999796
8 :
O :
-0.001630999999999716
9 :
O :
-0.001630999999999716
10 :
O :
-0.0016319999999998558
|
-195.27459716796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-15 20:14:05 | ACvFe53NoO18To3XYZ |
| 17 | NULL | Al1Fe3O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
-3
2 :
type =
Al
wannier_magnetization =
1
3 :
type =
Fe
wannier_magnetization =
1
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
1
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
1
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
-1
|
4 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
1
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
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0
8 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-4.025738
2 :
Al :
0.0
3 :
Fe :
1.5673780000000002
4 :
Fe :
3.8047070000000005
5 :
O :
-0.02207200000000009
6 :
O :
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7 :
O :
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8 :
O :
-0.059245000000000214
9 :
O :
-0.07892499999999991
10 :
O :
-0.08018800000000015
|
-171.58639526367188 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-14 01:19:52 | AAl3CvFe90NoO18To3XYZ |
| 16 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
1
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type =
Fe
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
1
4 :
type =
Fe
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0
5 :
type =
O
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0
6 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
-1
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
-2
|
4 :
type =
Fe
wannier_magnetization =
5
3 :
type =
Fe
wannier_magnetization =
5
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
7 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.8403590000000003
2 :
Fe :
-3.8502899999999998
3 :
Fe :
3.8403590000000003
4 :
Fe :
3.850217
5 :
O :
0.02859400000000001
6 :
O :
0.028596999999999984
7 :
O :
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8 :
O :
-0.028591000000000033
9 :
O :
-0.02859400000000001
10 :
O :
-0.028523999999999994
|
-196.01988220214844 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-13 23:15:19 | ACvFe39NoO18To3XYZ |
| 15 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
-2
8 :
type =
O
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-1
9 :
type =
O
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
1
|
2 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.854414
2 :
Fe :
3.8571940000000002
3 :
Fe :
-3.854414
4 :
Fe :
3.8571940000000002
5 :
O :
-0.0009180000000004185
6 :
O :
-0.0009179999999999744
7 :
O :
-0.0009180000000004185
8 :
O :
-0.0009319999999997108
9 :
O :
-0.0009319999999997108
10 :
O :
-0.0009319999999997108
|
-195.27459716796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-10-06 22:12:03 | ACvFe41NoO18To3XYZ |
| 14 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
-2
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
1
|
2 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.854414
2 :
Fe :
3.8571940000000002
3 :
Fe :
-3.854414
4 :
Fe :
3.8571940000000002
5 :
O :
-0.0009180000000004185
6 :
O :
-0.0009179999999999744
7 :
O :
-0.0009180000000004185
8 :
O :
-0.0009319999999997108
9 :
O :
-0.0009319999999997108
10 :
O :
-0.0009319999999997108
|
-195.27459716796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-09-25 20:38:38 | ACvFe41NoO18To3XYZ |
| 13 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} |
1 :
type =
Fe
wannier_magnetization =
0
2 :
type =
Fe
wannier_magnetization =
0
4 :
type =
Fe
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
1
7 :
type =
O
wannier_magnetization =
-2
8 :
type =
O
wannier_magnetization =
-1
9 :
type =
O
wannier_magnetization =
1
10 :
type =
O
wannier_magnetization =
1
|
2 :
type =
Fe
wannier_magnetization =
5
4 :
type =
Fe
wannier_magnetization =
5
7 :
type =
O
wannier_magnetization =
0
6 :
type =
O
wannier_magnetization =
0
5 :
type =
O
wannier_magnetization =
0
8 :
type =
O
wannier_magnetization =
0
9 :
type =
O
wannier_magnetization =
0
10 :
type =
O
wannier_magnetization =
0
3 :
type =
Fe
wannier_magnetization =
-5
1 :
type =
Fe
wannier_magnetization =
-5
|
1 :
Fe :
-3.854414
2 :
Fe :
3.8571940000000002
3 :
Fe :
-3.854414
4 :
Fe :
3.8571940000000002
5 :
O :
-0.0009180000000004185
6 :
O :
-0.0009179999999999744
7 :
O :
-0.0009180000000004185
8 :
O :
-0.0009319999999997108
9 :
O :
-0.0009319999999997108
10 :
O :
-0.0009319999999997108
|
-195.27459716796875 | 0 | 1 |
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
|
2025-09-23 23:35:12 | ACvFe41NoO18To3XYZ |
| 1 | NULL | Fe4O6 | pbe | theory{pspw} | {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]} | {} | {} | {} | {} | -195.9257354736328 | 0 | 1 |
pspw:energy
|
2025-07-10 23:37:47 | AFe12NoO12To3 |